From 0595a0093e803f1e9e50b5b38e2b9449eabcbec2 Mon Sep 17 00:00:00 2001 From: Woochang Kim Date: Thu, 29 Jun 2023 00:11:22 -0700 Subject: [PATCH] add siesta example --- README.md | 1 - WS2/LDA_SG15/1-scf/scf.in | 6 +- WS2/LDA_SG15/2.1-wfn/VXC | Bin 495572 -> 495572 bytes WS2/LDA_SG15/2.1-wfn/VXC.txt | 4 +- WS2/LDA_SG15/2.1-wfn/compute_vxcdat_G.py | 6 +- WS2/LDA_SG15/2.1-wfn/convertG2R.py | 10 + WS2/LDA_SG15/2.1-wfn/pw2bgw.in | 18 +- WS2/LDA_SG15/2.1-wfn/zerocore/RHO | Bin 0 -> 495572 bytes WS2/LDA_SG15/2.1-wfn/zerocore/RHO.txt | 14 + WS2/LDA_SG15/2.1-wfn/zerocore/VXC | Bin 0 -> 495572 bytes WS2/LDA_SG15/2.1-wfn/zerocore/VXC.test | Bin 0 -> 495572 bytes WS2/LDA_SG15/2.1-wfn/zerocore/VXC.txt | 14 + WS2/LDA_SG15/2.1-wfn/zerocore/VXC.txt.test | 14 + .../zerocore/WS2.save/data-file-schema.xml | 1226 + .../2.1-wfn/zerocore/WS2.save/wfc_h5tonpy.py | 97 + WS2/LDA_SG15/2.1-wfn/zerocore/WS2.xml | 1226 + .../2.1-wfn/zerocore/compute_vxcdat_G.py | 46 + WS2/LDA_SG15/2.1-wfn/zerocore/fft_mod.py | 151 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WS2/siesta/LDA/ortho/WS2.BONDS_FINAL create mode 100644 WS2/siesta/LDA/ortho/WS2.DM create mode 100644 WS2/siesta/LDA/ortho/WS2.EIG create mode 100644 WS2/siesta/LDA/ortho/WS2.FA create mode 100644 WS2/siesta/LDA/ortho/WS2.KP create mode 100644 WS2/siesta/LDA/ortho/WS2.ORB_INDX create mode 100644 WS2/siesta/LDA/ortho/WS2.RHO create mode 100644 WS2/siesta/LDA/ortho/WS2.RHO.cube create mode 100644 WS2/siesta/LDA/ortho/WS2.RHOXC create mode 100644 WS2/siesta/LDA/ortho/WS2.STRUCT_OUT create mode 100644 WS2/siesta/LDA/ortho/WS2.VH create mode 100644 WS2/siesta/LDA/ortho/WS2.VT create mode 100644 WS2/siesta/LDA/ortho/WS2.XV create mode 100644 WS2/siesta/LDA/ortho/WS2.alloc create mode 100644 WS2/siesta/LDA/ortho/WS2.bands create mode 100644 WS2/siesta/LDA/ortho/WS2.bib create mode 100644 WS2/siesta/LDA/ortho/WS2.nc create mode 100644 WS2/siesta/LDA/ortho/WS2.times create mode 100644 WS2/siesta/LDA/ortho/WS2.xml create mode 100644 WS2/siesta/LDA/ortho/fdf.20230628T222234.331.log create mode 100644 WS2/siesta/LDA/ortho/fdf.20230628T222446.975.log create mode 100644 WS2/siesta/LDA/ortho/fort.14 create mode 100644 WS2/siesta/LDA/ortho/grid2cube.in create mode 100644 WS2/siesta/LDA/ortho/input.fdf create mode 100644 WS2/siesta/LDA/ortho/readnetcdf.py create mode 100644 WS2/siesta/LDA/ortho/siesta.stdout create mode 100644 WS2/siesta/LDA/ortho/top_ortho.POSCAR create mode 100644 WS2/siesta/LDA/plot_bands_siesta.py create mode 100644 WS2/siesta/LDA/readnetcdf.py create mode 100644 WS2/siesta/LDA/siesta.stdout create mode 100644 src/libxc_test.py diff --git a/README.md b/README.md index b11f84a..37b3b82 100644 --- a/README.md +++ b/README.md @@ -19,7 +19,6 @@ In each directory, we compute We only consider collinear calculation. - For method 2. we first do pp.x and print Vxc(r) = Vtot(r) - Vbare(r) - Vhatree(r) in a FFTgrid and then diff --git a/WS2/LDA_SG15/1-scf/scf.in b/WS2/LDA_SG15/1-scf/scf.in index 50be665..77406a1 100644 --- a/WS2/LDA_SG15/1-scf/scf.in +++ b/WS2/LDA_SG15/1-scf/scf.in @@ -1,6 +1,6 @@ &control prefix = 'WS2' - pseudo_dir = '/global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/' + pseudo_dir = '/global/cfs/cdirs/mp149/gsharing/wkim/codes/ONCVPseudoPack/SG15_v1.2/UPF/LDA' !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/' !pseudo_dir = '/work2/08702/wkim94/frontera/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/' calculation = 'scf' @@ -33,8 +33,8 @@ CELL_PARAMETERS {angstrom} 1.575000000000 2.7279800219 0.00 0.000000000000 0.000000000000 25.0 ATOMIC_SPECIES - W 183.84 'W_ONCV_PBE-1.2.upf' - S 78.96 'S_ONCV_PBE-1.2.upf' + W 183.84 'W_LDA_SR.SG15v1.2.UPF' + S 78.96 'S_LDA_SR.SG15v1.2.UPF' ATOMIC_POSITIONS crystal W 0.33333333333333 0.33333333333333 0.5000000000 S 0.66666666666667 0.66666666666667 0.4360000000 diff --git a/WS2/LDA_SG15/2.1-wfn/VXC b/WS2/LDA_SG15/2.1-wfn/VXC index 83195478b9a093be88b607f6efc271569fc2471e..a81ee32a9145e6ce96972b9fbb543c2f149556a4 100644 GIT binary patch literal 495572 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qwid: 0.10000E-01 + rcs: 4.1677 3.4986 + lambdas: 1.0000 1.0000 +L=1 Nsemic=0 Cnfigmx=3 + i=1 nzeta=2 polorb=1 (3p) (to be polarized perturbatively) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.0905 3.8185 + lambdas: 1.0000 1.0000 +L=2 Nsemic=0 Cnfigmx=3 + i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 3p) +------------------------------------------------------------------------------- +L=0 Nkbl=1 erefs: 0.17977+309 +L=1 Nkbl=1 erefs: 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +=============================================================================== + + + + S pw nrl pcec + ONCVPSP-3.2018-03-09Hamann's oncvpsp + 3s 2.00 r= 1.45/3p 4.00 r= 1.45/3d 0.00 r= 1.72/ 3s:3p: + + +S # Symbol +S # Label + 16 # Atomic number + 6.00000000000 # Valence charge + 32.0700000000 # Mass + 40.6606165852 # Self energy + 2 5 # Lmax for basis, no. of nl orbitals + 2 6 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 3 1 0 2.000000 #orbital l, n, z, is_polarized, population + 500 0.8352185907909388E-02 4.167740768046785 # npts, delta, cutoff + 0.000000000000000 0.7722549995152111E-01 + 0.8352185907909388E-02 0.7733695564852813E-01 + 0.1670437181581878E-01 0.7767166780851952E-01 + 0.2505655772372816E-01 0.7822918604117529E-01 + 0.3340874363163755E-01 0.7900900799177228E-01 + 0.4176092953954694E-01 0.8001043184739541E-01 + 0.5011311544745633E-01 0.8123255779215635E-01 + 0.5846530135536572E-01 0.8267428986735838E-01 + 0.6681748726327510E-01 0.8433433821950445E-01 + 0.7516967317118449E-01 0.8621122172036967E-01 + 0.8352185907909387E-01 0.8830327094140906E-01 + 0.9187404498700327E-01 0.9060863146269899E-01 + 0.1002262308949127 0.9312526749471570E-01 + 0.1085784168028220 0.9585096578958686E-01 + 0.1169306027107314 0.9878333981702996E-01 + 0.1252827886186408 0.1019198341790430 + 0.1336349745265502 0.1052577292365346 + 0.1419871604344596 0.1087941459204811 + 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-0.000000000000E+00 -0.000000000000E+00 -0.000000000000E+00 -0.000000000000E+00 + -0.000000000000E+00 -0.000000000000E+00 -0.000000000000E+00 -0.000000000000E+00 + -0.000000000000E+00 -0.000000000000E+00 + + + + + diff --git a/WS2/siesta/LDA/TIMES b/WS2/siesta/LDA/TIMES new file mode 100644 index 0000000..f4559ef --- /dev/null +++ b/WS2/siesta/LDA/TIMES @@ -0,0 +1,87 @@ + +timer: Number of nodes = 32 +timer: Busiest calculating node was node = 30 +timer: Times refer to node = 30 +timer: Total elapsed wall-clock time (sec) = 1.666 +timer: CPU times (sec): +Calc: Sum, Avge, myNode, Avg/Max = 52.952 1.655 1.658 0.998 +Comm: Sum, Avge, myNode, Avg/Max = 0.000 0.000 0.000 NaN +Tot: Sum, Avge, myNode, Avg/Max = 52.952 1.655 1.658 0.998 +Program times printed if > 0.000E+00 of total + +Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg + /Tot.com /Tot.tot/Nod.max +siesta 1 0.000 0.0000 1.658 0.9999 0.998 +Setup 1 0.000 0.0000 0.141 0.0851 0.995 +bands 3 0.000 0.0000 0.603 0.3638 0.999 +KSV_init 1 0.000 0.0000 0.000 0.0000 0.892 +IterGeom 1 0.000 0.0000 0.868 0.5237 0.998 +geom_init 1 0.000 0.0000 0.331 0.1993 0.999 +state_init 1 0.000 0.0000 0.238 0.1435 0.999 +hsparse 1 0.000 0.0000 0.000 0.0002 0.712 +overlap 1 0.000 0.0000 0.000 0.0001 0.590 +CDF 17 0.000 0.0000 0.002 0.0015 0.068 +Setup_H0 1 0.000 0.0000 0.075 0.0451 0.997 +naefs 2 0.000 0.0000 0.004 0.0021 0.957 +dnaefs 1 0.000 0.0000 0.000 0.0001 0.949 +two-body 1 0.000 0.0000 0.000 0.0000 0.726 +MolMec 2 0.000 0.0000 0.000 0.0000 0.554 +kinefsm 2 0.000 0.0000 0.000 0.0002 0.554 +nlefsm 2 0.000 0.0000 0.020 0.0124 0.557 +DHSCF_Init 1 0.000 0.0000 0.061 0.0367 0.907 +DHSCF1 1 0.000 0.0000 0.011 0.0067 0.735 +InitMesh 1 0.000 0.0000 0.011 0.0066 0.994 +INITMESH 3 0.000 0.0000 0.018 0.0106 0.586 +DHSCF2 1 0.000 0.0000 0.050 0.0300 0.886 +REMESH 1 0.000 0.0000 0.018 0.0106 0.721 +BuildDISTR 2 0.000 0.0000 0.018 0.0106 0.586 +meshCom-Ca 3 0.000 0.0000 0.000 0.0000 0.862 +REORD 12 0.000 0.0000 0.000 0.0000 0.908 +PHION 1 0.000 0.0000 0.013 0.0080 0.857 +dscfComm 1 0.000 0.0000 0.005 0.0033 0.461 +COMM_BSC 78 0.000 0.0000 0.024 0.0145 0.523 +POISON 20 0.000 0.0000 0.035 0.0208 0.987 +fft 40 0.000 0.0000 0.034 0.0204 0.980 +setup_H 17 0.000 0.0000 0.161 0.0972 1.000 +DHSCF 19 0.000 0.0000 0.222 0.1340 0.979 +DHSCF3 19 0.000 0.0000 0.211 0.1273 0.997 +rhoofd 19 0.000 0.0000 0.065 0.0393 0.854 +OtoM 20 0.000 0.0000 0.016 0.0094 0.893 +XC 19 0.000 0.0000 0.015 0.0093 0.891 +GXC-CellXC 19 0.000 0.0000 0.012 0.0073 0.801 +gridxc@cellXC 19 0.000 0.0000 0.012 0.0073 0.801 +vmat 18 0.000 0.0000 0.040 0.0239 0.934 +MtoO 18 0.000 0.0000 0.014 0.0085 0.745 +IterSCF 16 0.000 0.0000 0.490 0.2953 0.998 +compute_dm 16 0.000 0.0000 0.334 0.2012 0.983 +diagon 16 0.000 0.0000 0.212 0.1276 0.999 +MIXER 15 0.000 0.0000 0.004 0.0024 0.962 +PostSCF 1 0.000 0.0000 0.048 0.0288 0.916 +FINAL_HF 1 0.000 0.0000 0.048 0.0287 0.915 +DHSCF4 1 0.000 0.0000 0.011 0.0067 0.733 +dfscf 1 0.000 0.0000 0.007 0.0042 0.638 +overfsm 1 0.000 0.0000 0.000 0.0001 0.557 +state_analysis 1 0.000 0.0000 0.000 0.0001 0.122 +siesta_move 1 0.000 0.0000 0.000 0.0000 0.531 +Analysis 1 0.000 0.0000 0.646 0.3897 0.998 +c-eigval 72 0.000 0.0000 0.591 0.3566 1.000 +c-buildHS 72 0.000 0.0000 0.001 0.0005 0.555 +cdiag 72 0.000 0.0000 0.590 0.3560 0.992 +cdiag1 72 0.000 0.0000 0.051 0.0306 0.984 +cdiag2 72 0.000 0.0000 0.130 0.0783 0.988 +cdiag3 72 0.000 0.0000 0.401 0.2417 0.990 +optical 1 0.000 0.0000 0.000 0.0000 0.669 +CDF-grid 4 0.000 0.0000 0.023 0.0137 0.752 +MPI total 0 0.000 1.0000 0.000 0.0000 + +Definitions: +Program: Name of a time-profiled routine (or code section) +Calls: Number of profiled calls to a program +Prg.com: CPU time in communications in one program in one node +Tot.com: CPU time in communications in all progs. in one node +Prg.tot: total CPU time in one program in one node +Tot.tot: total CPU time in all programs in one node +Nod.avg: average calculation time in one program across nodes +Nod.max: maximum 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polarized perturbatively) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.1776 5.8033 + lambdas: 1.0000 1.0000 +L=1 Nsemic=1 Cnfigmx=6 + i=1 nzeta=1 polorb=0 (5p) (semicore shell) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.0677 + lambdas: 1.0000 + i=2 nzeta=0 polorb=0 (6p) (perturbative polarization orbital) (from 6s) +L=2 Nsemic=0 Cnfigmx=5 + i=1 nzeta=2 polorb=0 (5d) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.0578 3.5199 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=2 erefs: 0.17977+309 0.17977+309 +L=1 Nkbl=2 erefs: 0.17977+309 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== + + + + W pw nrl pcec + ONCVPSP-3.2018-03-09Hamann's oncvpsp + 5s 2.00 r= 1.61/5p 6.00 r= 1.61/5d 4.00 r= 1.61/5f 0.00 r= 2.02/ 5s:5p:5d:6s: + + +W # Symbol +W # Label + 74 # Atomic number + 14.0000000000 # Valence charge + 183.850000000 # Mass + 277.482063533 # Self energy + 2 7 # Lmax for basis, no. of nl orbitals + 3 8 # Lmax for projectors, no. of nl KB projectors +# PAOs:__________________________ + 0 5 1 0 2.000000 #orbital l, n, z, is_polarized, population + 500 0.5291339374976284E-02 2.640378348113166 # npts, delta, cutoff + 0.000000000000000 0.8073109056827339 + 0.5291339374976284E-02 0.8073771019680408 + 0.1058267874995257E-01 0.8075780042102769 + 0.1587401812492885E-01 0.8079127152201866 + 0.2116535749990514E-01 0.8083810459030837 + 0.2645669687488142E-01 0.8089827316897098 + 0.3174803624985770E-01 0.8097174326706692 + 0.3703937562483399E-01 0.8105847337809531 + 0.4233071499981027E-01 0.8115841450267608 + 0.4762205437478656E-01 0.8127151017536818 + 0.5291339374976285E-01 0.8139769649559512 + 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b/WS2/siesta/LDA/W.ion.xml new file mode 100644 index 0000000..824ee6a --- /dev/null +++ b/WS2/siesta/LDA/W.ion.xml @@ -0,0 +1,9822 @@ + + W + + 74 + 14.0000000000 + 183.850000000 + 277.482063533 + 2 + 7 + 3 + 8 + false + + + +=============================================================================== +W Z= 74 Mass= 183.85 Charge= 0.17977+309 +Lmxo=2 Lmxkb= 3 BasisType=split Semic=T +L=0 Nsemic=1 Cnfigmx=6 + i=1 nzeta=1 polorb=0 (5s) (semicore shell) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 2.6404 + lambdas: 1.0000 + i=2 nzeta=2 polorb=1 (6s) (to be polarized perturbatively) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 6.1776 5.8033 + lambdas: 1.0000 1.0000 +L=1 Nsemic=1 Cnfigmx=6 + i=1 nzeta=1 polorb=0 (5p) (semicore shell) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 3.0677 + lambdas: 1.0000 + i=2 nzeta=0 polorb=0 (6p) (perturbative polarization orbital) (from 6s) +L=2 Nsemic=0 Cnfigmx=5 + i=1 nzeta=2 polorb=0 (5d) + splnorm: 0.15000 + vcte: 0.0000 + rinn: 0.0000 + qcoe: 0.0000 + qyuk: 0.0000 + qwid: 0.10000E-01 + rcs: 5.0578 3.5199 + lambdas: 1.0000 1.0000 +------------------------------------------------------------------------------- +L=0 Nkbl=2 erefs: 0.17977+309 0.17977+309 +L=1 Nkbl=2 erefs: 0.17977+309 0.17977+309 +L=2 Nkbl=1 erefs: 0.17977+309 +L=3 Nkbl=1 erefs: 0.17977+309 +=============================================================================== + + + + W pw nrl pcec + ONCVPSP-3.2018-03-09Hamann's oncvpsp + 5s 2.00 r= 1.61/5p 6.00 r= 1.61/5d 4.00 r= 1.61/5f 0.00 r= 2.02/ 5s:5p:5d:6s: + + + + + + 500 + 0.529133937498E-02 + 2.64037834811 + + 0.00000000000 0.807310905683 + 0.529133937498E-02 0.807377101968 + 0.105826787500E-01 0.807578004210 + 0.158740181249E-01 0.807912715220 + 0.211653574999E-01 0.808381045903 + 0.264566968749E-01 0.808982731690 + 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Really at: 2.9763 -1.7184 20.5980 + 2 S 2.4223 Ang. Really at: -0.0000 3.4368 20.5980 + 3 S 2.4223 Ang. Really at: 2.9763 -1.7184 26.6451 + 2 S 2.4223 Ang. Really at: 5.9526 3.4368 20.5980 + 3 S 2.4223 Ang. Really at: -0.0000 3.4368 26.6451 + 3 S 2.4223 Ang. Really at: 5.9526 3.4368 26.6451 + 1 W 3.1500 Ang. Really at: 5.9526 6.8735 23.6216 + 1 W 3.1500 Ang. Really at: 0.0000 -3.4368 23.6216 + 1 W 3.1500 Ang. Really at: 5.9526 -3.4368 23.6216 + 1 W 3.1500 Ang. Really at: -0.0000 6.8735 23.6216 + 1 W 3.1500 Ang. Really at: -2.9763 1.7184 23.6216 + 1 W 3.1500 Ang. Really at: 8.9290 1.7184 23.6216 +Neighbors of: 2 S at: 5.9526 3.4368 20.5980 + 1 W 2.4223 Ang. Really at: 5.9526 6.8735 23.6216 + 1 W 2.4223 Ang. Really at: 8.9290 1.7184 23.6216 + 1 W 2.4223 Ang. Really at: 2.9763 1.7184 23.6216 + 2 S 3.1500 Ang. Really at: 8.9290 8.5919 20.5980 + 2 S 3.1500 Ang. Really at: 2.9763 -1.7184 20.5980 + 2 S 3.1500 Ang. Really at: 2.9763 8.5919 20.5980 + 2 S 3.1500 Ang. Really at: 8.9290 -1.7184 20.5980 + 2 S 3.1500 Ang. Really at: 0.0000 3.4368 20.5980 + 2 S 3.1500 Ang. Really at: 11.9053 3.4368 20.5980 +Neighbors of: 3 S at: 5.9526 3.4368 26.6451 + 1 W 2.4223 Ang. Really at: 5.9526 6.8735 23.6216 + 1 W 2.4223 Ang. Really at: 8.9290 1.7184 23.6216 + 1 W 2.4223 Ang. Really at: 2.9763 1.7184 23.6216 + 3 S 3.1500 Ang. Really at: 8.9290 8.5919 26.6451 + 3 S 3.1500 Ang. Really at: 2.9763 -1.7184 26.6451 + 3 S 3.1500 Ang. Really at: 8.9290 -1.7184 26.6451 + 3 S 3.1500 Ang. Really at: 2.9763 8.5919 26.6451 + 3 S 3.1500 Ang. Really at: 0.0000 3.4368 26.6451 + 3 S 3.1500 Ang. Really at: 11.9053 3.4368 26.6451 diff --git a/WS2/siesta/LDA/WS2.BONDS_FINAL b/WS2/siesta/LDA/WS2.BONDS_FINAL new file mode 100644 index 0000000..bc60af9 --- /dev/null +++ b/WS2/siesta/LDA/WS2.BONDS_FINAL @@ -0,0 +1,33 @@ +Neighbors of: 1 W at: 2.9763 1.7184 23.6216 + 2 S 2.4223 Ang. Really at: 2.9763 -1.7184 20.5980 + 2 S 2.4223 Ang. Really at: -0.0000 3.4368 20.5980 + 3 S 2.4223 Ang. Really at: 2.9763 -1.7184 26.6451 + 2 S 2.4223 Ang. Really at: 5.9526 3.4368 20.5980 + 3 S 2.4223 Ang. Really at: -0.0000 3.4368 26.6451 + 3 S 2.4223 Ang. Really at: 5.9526 3.4368 26.6451 + 1 W 3.1500 Ang. Really at: 5.9526 6.8735 23.6216 + 1 W 3.1500 Ang. Really at: 0.0000 -3.4368 23.6216 + 1 W 3.1500 Ang. Really at: 5.9526 -3.4368 23.6216 + 1 W 3.1500 Ang. Really at: -0.0000 6.8735 23.6216 + 1 W 3.1500 Ang. Really at: -2.9763 1.7184 23.6216 + 1 W 3.1500 Ang. Really at: 8.9290 1.7184 23.6216 +Neighbors of: 2 S at: 5.9526 3.4368 20.5980 + 1 W 2.4223 Ang. Really at: 5.9526 6.8735 23.6216 + 1 W 2.4223 Ang. Really at: 8.9290 1.7184 23.6216 + 1 W 2.4223 Ang. Really at: 2.9763 1.7184 23.6216 + 2 S 3.1500 Ang. Really at: 8.9290 8.5919 20.5980 + 2 S 3.1500 Ang. Really at: 2.9763 -1.7184 20.5980 + 2 S 3.1500 Ang. Really at: 2.9763 8.5919 20.5980 + 2 S 3.1500 Ang. Really at: 8.9290 -1.7184 20.5980 + 2 S 3.1500 Ang. Really at: 0.0000 3.4368 20.5980 + 2 S 3.1500 Ang. Really at: 11.9053 3.4368 20.5980 +Neighbors of: 3 S at: 5.9526 3.4368 26.6451 + 1 W 2.4223 Ang. Really at: 5.9526 6.8735 23.6216 + 1 W 2.4223 Ang. Really at: 8.9290 1.7184 23.6216 + 1 W 2.4223 Ang. Really at: 2.9763 1.7184 23.6216 + 3 S 3.1500 Ang. Really at: 8.9290 8.5919 26.6451 + 3 S 3.1500 Ang. Really at: 2.9763 -1.7184 26.6451 + 3 S 3.1500 Ang. Really at: 8.9290 -1.7184 26.6451 + 3 S 3.1500 Ang. Really at: 2.9763 8.5919 26.6451 + 3 S 3.1500 Ang. Really at: 0.0000 3.4368 26.6451 + 3 S 3.1500 Ang. 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See end of file. + + io ia is spec iao n l m z p sym rc isc iuo + 1 1 1 W 1 5 0 0 1 F s 2.640 0 0 0 1 + 2 1 1 W 2 6 0 0 1 F s 6.178 0 0 0 2 + 3 1 1 W 3 6 0 0 2 F s 5.803 0 0 0 3 + 4 1 1 W 4 5 1 -1 1 F py 3.068 0 0 0 4 + 5 1 1 W 5 5 1 0 1 F pz 3.068 0 0 0 5 + 6 1 1 W 6 5 1 1 1 F px 3.068 0 0 0 6 + 7 1 1 W 7 5 2 -2 1 F dxy 5.058 0 0 0 7 + 8 1 1 W 8 5 2 -1 1 F dyz 5.058 0 0 0 8 + 9 1 1 W 9 5 2 0 1 F dz2 5.058 0 0 0 9 + 10 1 1 W 10 5 2 1 1 F dxz 5.058 0 0 0 10 + 11 1 1 W 11 5 2 2 1 F dx2-y2 5.058 0 0 0 11 + 12 1 1 W 12 5 2 -2 2 F dxy 3.520 0 0 0 12 + 13 1 1 W 13 5 2 -1 2 F dyz 3.520 0 0 0 13 + 14 1 1 W 14 5 2 0 2 F dz2 3.520 0 0 0 14 + 15 1 1 W 15 5 2 1 2 F dxz 3.520 0 0 0 15 + 16 1 1 W 16 5 2 2 2 F dx2-y2 3.520 0 0 0 16 + 17 1 1 W 17 6 1 -1 1 T Ppy 6.178 0 0 0 17 + 18 1 1 W 18 6 1 0 1 T Ppz 6.178 0 0 0 18 + 19 1 1 W 19 6 1 1 1 T Ppx 6.178 0 0 0 19 + 20 2 2 S 1 3 0 0 1 F s 4.168 0 0 0 20 + 21 2 2 S 2 3 0 0 2 F s 3.499 0 0 0 21 + 22 2 2 S 3 3 1 -1 1 F py 5.091 0 0 0 22 + 23 2 2 S 4 3 1 0 1 F pz 5.091 0 0 0 23 + 24 2 2 S 5 3 1 1 1 F px 5.091 0 0 0 24 + 25 2 2 S 6 3 1 -1 2 F py 3.819 0 0 0 25 + 26 2 2 S 7 3 1 0 2 F pz 3.819 0 0 0 26 + 27 2 2 S 8 3 1 1 2 F px 3.819 0 0 0 27 + 28 2 2 S 9 3 2 -2 1 T Pdxy 5.091 0 0 0 28 + 29 2 2 S 10 3 2 -1 1 T Pdyz 5.091 0 0 0 29 + 30 2 2 S 11 3 2 0 1 T Pdz2 5.091 0 0 0 30 + 31 2 2 S 12 3 2 1 1 T Pdxz 5.091 0 0 0 31 + 32 2 2 S 13 3 2 2 1 T Pdx2-y2 5.091 0 0 0 32 + 33 3 2 S 1 3 0 0 1 F s 4.168 0 0 0 33 + 34 3 2 S 2 3 0 0 2 F s 3.499 0 0 0 34 + 35 3 2 S 3 3 1 -1 1 F py 5.091 0 0 0 35 + 36 3 2 S 4 3 1 0 1 F pz 5.091 0 0 0 36 + 37 3 2 S 5 3 1 1 1 F px 5.091 0 0 0 37 + 38 3 2 S 6 3 1 -1 2 F py 3.819 0 0 0 38 + 39 3 2 S 7 3 1 0 2 F pz 3.819 0 0 0 39 + 40 3 2 S 8 3 1 1 2 F px 3.819 0 0 0 40 + 41 3 2 S 9 3 2 -2 1 T Pdxy 5.091 0 0 0 41 + 42 3 2 S 10 3 2 -1 1 T Pdyz 5.091 0 0 0 42 + 43 3 2 S 11 3 2 0 1 T Pdz2 5.091 0 0 0 43 + 44 3 2 S 12 3 2 1 1 T Pdxz 5.091 0 0 0 44 + 45 3 2 S 13 3 2 2 1 T Pdx2-y2 5.091 0 0 0 45 + 46 4 1 W 1 5 0 0 1 F s 2.640 1 0 0 1 + 47 4 1 W 2 6 0 0 1 F s 6.178 1 0 0 2 + 48 4 1 W 3 6 0 0 2 F s 5.803 1 0 0 3 + 49 4 1 W 4 5 1 -1 1 F py 3.068 1 0 0 4 + 50 4 1 W 5 5 1 0 1 F pz 3.068 1 0 0 5 + 51 4 1 W 6 5 1 1 1 F px 3.068 1 0 0 6 + 52 4 1 W 7 5 2 -2 1 F dxy 5.058 1 0 0 7 + 53 4 1 W 8 5 2 -1 1 F dyz 5.058 1 0 0 8 + 54 4 1 W 9 5 2 0 1 F dz2 5.058 1 0 0 9 + 55 4 1 W 10 5 2 1 1 F dxz 5.058 1 0 0 10 + 56 4 1 W 11 5 2 2 1 F dx2-y2 5.058 1 0 0 11 + 57 4 1 W 12 5 2 -2 2 F dxy 3.520 1 0 0 12 + 58 4 1 W 13 5 2 -1 2 F dyz 3.520 1 0 0 13 + 59 4 1 W 14 5 2 0 2 F dz2 3.520 1 0 0 14 + 60 4 1 W 15 5 2 1 2 F dxz 3.520 1 0 0 15 + 61 4 1 W 16 5 2 2 2 F dx2-y2 3.520 1 0 0 16 + 62 4 1 W 17 6 1 -1 1 T Ppy 6.178 1 0 0 17 + 63 4 1 W 18 6 1 0 1 T Ppz 6.178 1 0 0 18 + 64 4 1 W 19 6 1 1 1 T Ppx 6.178 1 0 0 19 + 65 5 2 S 1 3 0 0 1 F s 4.168 1 0 0 20 + 66 5 2 S 2 3 0 0 2 F s 3.499 1 0 0 21 + 67 5 2 S 3 3 1 -1 1 F py 5.091 1 0 0 22 + 68 5 2 S 4 3 1 0 1 F pz 5.091 1 0 0 23 + 69 5 2 S 5 3 1 1 1 F px 5.091 1 0 0 24 + 70 5 2 S 6 3 1 -1 2 F py 3.819 1 0 0 25 + 71 5 2 S 7 3 1 0 2 F pz 3.819 1 0 0 26 + 72 5 2 S 8 3 1 1 2 F px 3.819 1 0 0 27 + 73 5 2 S 9 3 2 -2 1 T Pdxy 5.091 1 0 0 28 + 74 5 2 S 10 3 2 -1 1 T Pdyz 5.091 1 0 0 29 + 75 5 2 S 11 3 2 0 1 T Pdz2 5.091 1 0 0 30 + 76 5 2 S 12 3 2 1 1 T Pdxz 5.091 1 0 0 31 + 77 5 2 S 13 3 2 2 1 T Pdx2-y2 5.091 1 0 0 32 + 78 6 2 S 1 3 0 0 1 F s 4.168 1 0 0 33 + 79 6 2 S 2 3 0 0 2 F s 3.499 1 0 0 34 + 80 6 2 S 3 3 1 -1 1 F py 5.091 1 0 0 35 + 81 6 2 S 4 3 1 0 1 F pz 5.091 1 0 0 36 + 82 6 2 S 5 3 1 1 1 F px 5.091 1 0 0 37 + 83 6 2 S 6 3 1 -1 2 F py 3.819 1 0 0 38 + 84 6 2 S 7 3 1 0 2 F pz 3.819 1 0 0 39 + 85 6 2 S 8 3 1 1 2 F px 3.819 1 0 0 40 + 86 6 2 S 9 3 2 -2 1 T Pdxy 5.091 1 0 0 41 + 87 6 2 S 10 3 2 -1 1 T Pdyz 5.091 1 0 0 42 + 88 6 2 S 11 3 2 0 1 T Pdz2 5.091 1 0 0 43 + 89 6 2 S 12 3 2 1 1 T Pdxz 5.091 1 0 0 44 + 90 6 2 S 13 3 2 2 1 T Pdx2-y2 5.091 1 0 0 45 + 91 7 1 W 1 5 0 0 1 F s 2.640 2 0 0 1 + 92 7 1 W 2 6 0 0 1 F s 6.178 2 0 0 2 + 93 7 1 W 3 6 0 0 2 F s 5.803 2 0 0 3 + 94 7 1 W 4 5 1 -1 1 F py 3.068 2 0 0 4 + 95 7 1 W 5 5 1 0 1 F pz 3.068 2 0 0 5 + 96 7 1 W 6 5 1 1 1 F px 3.068 2 0 0 6 + 97 7 1 W 7 5 2 -2 1 F dxy 5.058 2 0 0 7 + 98 7 1 W 8 5 2 -1 1 F dyz 5.058 2 0 0 8 + 99 7 1 W 9 5 2 0 1 F dz2 5.058 2 0 0 9 + 100 7 1 W 10 5 2 1 1 F dxz 5.058 2 0 0 10 + 101 7 1 W 11 5 2 2 1 F dx2-y2 5.058 2 0 0 11 + 102 7 1 W 12 5 2 -2 2 F dxy 3.520 2 0 0 12 + 103 7 1 W 13 5 2 -1 2 F dyz 3.520 2 0 0 13 + 104 7 1 W 14 5 2 0 2 F dz2 3.520 2 0 0 14 + 105 7 1 W 15 5 2 1 2 F dxz 3.520 2 0 0 15 + 106 7 1 W 16 5 2 2 2 F dx2-y2 3.520 2 0 0 16 + 107 7 1 W 17 6 1 -1 1 T Ppy 6.178 2 0 0 17 + 108 7 1 W 18 6 1 0 1 T Ppz 6.178 2 0 0 18 + 109 7 1 W 19 6 1 1 1 T Ppx 6.178 2 0 0 19 + 110 8 2 S 1 3 0 0 1 F s 4.168 2 0 0 20 + 111 8 2 S 2 3 0 0 2 F s 3.499 2 0 0 21 + 112 8 2 S 3 3 1 -1 1 F py 5.091 2 0 0 22 + 113 8 2 S 4 3 1 0 1 F pz 5.091 2 0 0 23 + 114 8 2 S 5 3 1 1 1 F px 5.091 2 0 0 24 + 115 8 2 S 6 3 1 -1 2 F py 3.819 2 0 0 25 + 116 8 2 S 7 3 1 0 2 F pz 3.819 2 0 0 26 + 117 8 2 S 8 3 1 1 2 F px 3.819 2 0 0 27 + 118 8 2 S 9 3 2 -2 1 T Pdxy 5.091 2 0 0 28 + 119 8 2 S 10 3 2 -1 1 T Pdyz 5.091 2 0 0 29 + 120 8 2 S 11 3 2 0 1 T Pdz2 5.091 2 0 0 30 + 121 8 2 S 12 3 2 1 1 T Pdxz 5.091 2 0 0 31 + 122 8 2 S 13 3 2 2 1 T Pdx2-y2 5.091 2 0 0 32 + 123 9 2 S 1 3 0 0 1 F s 4.168 2 0 0 33 + 124 9 2 S 2 3 0 0 2 F s 3.499 2 0 0 34 + 125 9 2 S 3 3 1 -1 1 F py 5.091 2 0 0 35 + 126 9 2 S 4 3 1 0 1 F pz 5.091 2 0 0 36 + 127 9 2 S 5 3 1 1 1 F px 5.091 2 0 0 37 + 128 9 2 S 6 3 1 -1 2 F py 3.819 2 0 0 38 + 129 9 2 S 7 3 1 0 2 F pz 3.819 2 0 0 39 + 130 9 2 S 8 3 1 1 2 F px 3.819 2 0 0 40 + 131 9 2 S 9 3 2 -2 1 T Pdxy 5.091 2 0 0 41 + 132 9 2 S 10 3 2 -1 1 T Pdyz 5.091 2 0 0 42 + 133 9 2 S 11 3 2 0 1 T Pdz2 5.091 2 0 0 43 + 134 9 2 S 12 3 2 1 1 T Pdxz 5.091 2 0 0 44 + 135 9 2 S 13 3 2 2 1 T Pdx2-y2 5.091 2 0 0 45 + 136 10 1 W 1 5 0 0 1 F s 2.640 -2 0 0 1 + 137 10 1 W 2 6 0 0 1 F s 6.178 -2 0 0 2 + 138 10 1 W 3 6 0 0 2 F s 5.803 -2 0 0 3 + 139 10 1 W 4 5 1 -1 1 F py 3.068 -2 0 0 4 + 140 10 1 W 5 5 1 0 1 F pz 3.068 -2 0 0 5 + 141 10 1 W 6 5 1 1 1 F px 3.068 -2 0 0 6 + 142 10 1 W 7 5 2 -2 1 F dxy 5.058 -2 0 0 7 + 143 10 1 W 8 5 2 -1 1 F dyz 5.058 -2 0 0 8 + 144 10 1 W 9 5 2 0 1 F dz2 5.058 -2 0 0 9 + 145 10 1 W 10 5 2 1 1 F dxz 5.058 -2 0 0 10 + 146 10 1 W 11 5 2 2 1 F dx2-y2 5.058 -2 0 0 11 + 147 10 1 W 12 5 2 -2 2 F dxy 3.520 -2 0 0 12 + 148 10 1 W 13 5 2 -1 2 F dyz 3.520 -2 0 0 13 + 149 10 1 W 14 5 2 0 2 F dz2 3.520 -2 0 0 14 + 150 10 1 W 15 5 2 1 2 F dxz 3.520 -2 0 0 15 + 151 10 1 W 16 5 2 2 2 F dx2-y2 3.520 -2 0 0 16 + 152 10 1 W 17 6 1 -1 1 T Ppy 6.178 -2 0 0 17 + 153 10 1 W 18 6 1 0 1 T Ppz 6.178 -2 0 0 18 + 154 10 1 W 19 6 1 1 1 T Ppx 6.178 -2 0 0 19 + 155 11 2 S 1 3 0 0 1 F s 4.168 -2 0 0 20 + 156 11 2 S 2 3 0 0 2 F s 3.499 -2 0 0 21 + 157 11 2 S 3 3 1 -1 1 F py 5.091 -2 0 0 22 + 158 11 2 S 4 3 1 0 1 F pz 5.091 -2 0 0 23 + 159 11 2 S 5 3 1 1 1 F px 5.091 -2 0 0 24 + 160 11 2 S 6 3 1 -1 2 F py 3.819 -2 0 0 25 + 161 11 2 S 7 3 1 0 2 F pz 3.819 -2 0 0 26 + 162 11 2 S 8 3 1 1 2 F px 3.819 -2 0 0 27 + 163 11 2 S 9 3 2 -2 1 T Pdxy 5.091 -2 0 0 28 + 164 11 2 S 10 3 2 -1 1 T Pdyz 5.091 -2 0 0 29 + 165 11 2 S 11 3 2 0 1 T Pdz2 5.091 -2 0 0 30 + 166 11 2 S 12 3 2 1 1 T Pdxz 5.091 -2 0 0 31 + 167 11 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -2 0 0 32 + 168 12 2 S 1 3 0 0 1 F s 4.168 -2 0 0 33 + 169 12 2 S 2 3 0 0 2 F s 3.499 -2 0 0 34 + 170 12 2 S 3 3 1 -1 1 F py 5.091 -2 0 0 35 + 171 12 2 S 4 3 1 0 1 F pz 5.091 -2 0 0 36 + 172 12 2 S 5 3 1 1 1 F px 5.091 -2 0 0 37 + 173 12 2 S 6 3 1 -1 2 F py 3.819 -2 0 0 38 + 174 12 2 S 7 3 1 0 2 F pz 3.819 -2 0 0 39 + 175 12 2 S 8 3 1 1 2 F px 3.819 -2 0 0 40 + 176 12 2 S 9 3 2 -2 1 T Pdxy 5.091 -2 0 0 41 + 177 12 2 S 10 3 2 -1 1 T Pdyz 5.091 -2 0 0 42 + 178 12 2 S 11 3 2 0 1 T Pdz2 5.091 -2 0 0 43 + 179 12 2 S 12 3 2 1 1 T Pdxz 5.091 -2 0 0 44 + 180 12 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -2 0 0 45 + 181 13 1 W 1 5 0 0 1 F s 2.640 -1 0 0 1 + 182 13 1 W 2 6 0 0 1 F s 6.178 -1 0 0 2 + 183 13 1 W 3 6 0 0 2 F s 5.803 -1 0 0 3 + 184 13 1 W 4 5 1 -1 1 F py 3.068 -1 0 0 4 + 185 13 1 W 5 5 1 0 1 F pz 3.068 -1 0 0 5 + 186 13 1 W 6 5 1 1 1 F px 3.068 -1 0 0 6 + 187 13 1 W 7 5 2 -2 1 F dxy 5.058 -1 0 0 7 + 188 13 1 W 8 5 2 -1 1 F dyz 5.058 -1 0 0 8 + 189 13 1 W 9 5 2 0 1 F dz2 5.058 -1 0 0 9 + 190 13 1 W 10 5 2 1 1 F dxz 5.058 -1 0 0 10 + 191 13 1 W 11 5 2 2 1 F dx2-y2 5.058 -1 0 0 11 + 192 13 1 W 12 5 2 -2 2 F dxy 3.520 -1 0 0 12 + 193 13 1 W 13 5 2 -1 2 F dyz 3.520 -1 0 0 13 + 194 13 1 W 14 5 2 0 2 F dz2 3.520 -1 0 0 14 + 195 13 1 W 15 5 2 1 2 F dxz 3.520 -1 0 0 15 + 196 13 1 W 16 5 2 2 2 F dx2-y2 3.520 -1 0 0 16 + 197 13 1 W 17 6 1 -1 1 T Ppy 6.178 -1 0 0 17 + 198 13 1 W 18 6 1 0 1 T Ppz 6.178 -1 0 0 18 + 199 13 1 W 19 6 1 1 1 T Ppx 6.178 -1 0 0 19 + 200 14 2 S 1 3 0 0 1 F s 4.168 -1 0 0 20 + 201 14 2 S 2 3 0 0 2 F s 3.499 -1 0 0 21 + 202 14 2 S 3 3 1 -1 1 F py 5.091 -1 0 0 22 + 203 14 2 S 4 3 1 0 1 F pz 5.091 -1 0 0 23 + 204 14 2 S 5 3 1 1 1 F px 5.091 -1 0 0 24 + 205 14 2 S 6 3 1 -1 2 F py 3.819 -1 0 0 25 + 206 14 2 S 7 3 1 0 2 F pz 3.819 -1 0 0 26 + 207 14 2 S 8 3 1 1 2 F px 3.819 -1 0 0 27 + 208 14 2 S 9 3 2 -2 1 T Pdxy 5.091 -1 0 0 28 + 209 14 2 S 10 3 2 -1 1 T Pdyz 5.091 -1 0 0 29 + 210 14 2 S 11 3 2 0 1 T Pdz2 5.091 -1 0 0 30 + 211 14 2 S 12 3 2 1 1 T Pdxz 5.091 -1 0 0 31 + 212 14 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -1 0 0 32 + 213 15 2 S 1 3 0 0 1 F s 4.168 -1 0 0 33 + 214 15 2 S 2 3 0 0 2 F s 3.499 -1 0 0 34 + 215 15 2 S 3 3 1 -1 1 F py 5.091 -1 0 0 35 + 216 15 2 S 4 3 1 0 1 F pz 5.091 -1 0 0 36 + 217 15 2 S 5 3 1 1 1 F px 5.091 -1 0 0 37 + 218 15 2 S 6 3 1 -1 2 F py 3.819 -1 0 0 38 + 219 15 2 S 7 3 1 0 2 F pz 3.819 -1 0 0 39 + 220 15 2 S 8 3 1 1 2 F px 3.819 -1 0 0 40 + 221 15 2 S 9 3 2 -2 1 T Pdxy 5.091 -1 0 0 41 + 222 15 2 S 10 3 2 -1 1 T Pdyz 5.091 -1 0 0 42 + 223 15 2 S 11 3 2 0 1 T Pdz2 5.091 -1 0 0 43 + 224 15 2 S 12 3 2 1 1 T Pdxz 5.091 -1 0 0 44 + 225 15 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -1 0 0 45 + 226 16 1 W 1 5 0 0 1 F s 2.640 0 1 0 1 + 227 16 1 W 2 6 0 0 1 F s 6.178 0 1 0 2 + 228 16 1 W 3 6 0 0 2 F s 5.803 0 1 0 3 + 229 16 1 W 4 5 1 -1 1 F py 3.068 0 1 0 4 + 230 16 1 W 5 5 1 0 1 F pz 3.068 0 1 0 5 + 231 16 1 W 6 5 1 1 1 F px 3.068 0 1 0 6 + 232 16 1 W 7 5 2 -2 1 F dxy 5.058 0 1 0 7 + 233 16 1 W 8 5 2 -1 1 F dyz 5.058 0 1 0 8 + 234 16 1 W 9 5 2 0 1 F dz2 5.058 0 1 0 9 + 235 16 1 W 10 5 2 1 1 F dxz 5.058 0 1 0 10 + 236 16 1 W 11 5 2 2 1 F dx2-y2 5.058 0 1 0 11 + 237 16 1 W 12 5 2 -2 2 F dxy 3.520 0 1 0 12 + 238 16 1 W 13 5 2 -1 2 F dyz 3.520 0 1 0 13 + 239 16 1 W 14 5 2 0 2 F dz2 3.520 0 1 0 14 + 240 16 1 W 15 5 2 1 2 F dxz 3.520 0 1 0 15 + 241 16 1 W 16 5 2 2 2 F dx2-y2 3.520 0 1 0 16 + 242 16 1 W 17 6 1 -1 1 T Ppy 6.178 0 1 0 17 + 243 16 1 W 18 6 1 0 1 T Ppz 6.178 0 1 0 18 + 244 16 1 W 19 6 1 1 1 T Ppx 6.178 0 1 0 19 + 245 17 2 S 1 3 0 0 1 F s 4.168 0 1 0 20 + 246 17 2 S 2 3 0 0 2 F s 3.499 0 1 0 21 + 247 17 2 S 3 3 1 -1 1 F py 5.091 0 1 0 22 + 248 17 2 S 4 3 1 0 1 F pz 5.091 0 1 0 23 + 249 17 2 S 5 3 1 1 1 F px 5.091 0 1 0 24 + 250 17 2 S 6 3 1 -1 2 F py 3.819 0 1 0 25 + 251 17 2 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5.803 1 1 0 3 + 274 19 1 W 4 5 1 -1 1 F py 3.068 1 1 0 4 + 275 19 1 W 5 5 1 0 1 F pz 3.068 1 1 0 5 + 276 19 1 W 6 5 1 1 1 F px 3.068 1 1 0 6 + 277 19 1 W 7 5 2 -2 1 F dxy 5.058 1 1 0 7 + 278 19 1 W 8 5 2 -1 1 F dyz 5.058 1 1 0 8 + 279 19 1 W 9 5 2 0 1 F dz2 5.058 1 1 0 9 + 280 19 1 W 10 5 2 1 1 F dxz 5.058 1 1 0 10 + 281 19 1 W 11 5 2 2 1 F dx2-y2 5.058 1 1 0 11 + 282 19 1 W 12 5 2 -2 2 F dxy 3.520 1 1 0 12 + 283 19 1 W 13 5 2 -1 2 F dyz 3.520 1 1 0 13 + 284 19 1 W 14 5 2 0 2 F dz2 3.520 1 1 0 14 + 285 19 1 W 15 5 2 1 2 F dxz 3.520 1 1 0 15 + 286 19 1 W 16 5 2 2 2 F dx2-y2 3.520 1 1 0 16 + 287 19 1 W 17 6 1 -1 1 T Ppy 6.178 1 1 0 17 + 288 19 1 W 18 6 1 0 1 T Ppz 6.178 1 1 0 18 + 289 19 1 W 19 6 1 1 1 T Ppx 6.178 1 1 0 19 + 290 20 2 S 1 3 0 0 1 F s 4.168 1 1 0 20 + 291 20 2 S 2 3 0 0 2 F s 3.499 1 1 0 21 + 292 20 2 S 3 3 1 -1 1 F py 5.091 1 1 0 22 + 293 20 2 S 4 3 1 0 1 F pz 5.091 1 1 0 23 + 294 20 2 S 5 3 1 1 1 F px 5.091 1 1 0 24 + 295 20 2 S 6 3 1 -1 2 F py 3.819 1 1 0 25 + 296 20 2 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5.803 2 1 0 3 + 319 22 1 W 4 5 1 -1 1 F py 3.068 2 1 0 4 + 320 22 1 W 5 5 1 0 1 F pz 3.068 2 1 0 5 + 321 22 1 W 6 5 1 1 1 F px 3.068 2 1 0 6 + 322 22 1 W 7 5 2 -2 1 F dxy 5.058 2 1 0 7 + 323 22 1 W 8 5 2 -1 1 F dyz 5.058 2 1 0 8 + 324 22 1 W 9 5 2 0 1 F dz2 5.058 2 1 0 9 + 325 22 1 W 10 5 2 1 1 F dxz 5.058 2 1 0 10 + 326 22 1 W 11 5 2 2 1 F dx2-y2 5.058 2 1 0 11 + 327 22 1 W 12 5 2 -2 2 F dxy 3.520 2 1 0 12 + 328 22 1 W 13 5 2 -1 2 F dyz 3.520 2 1 0 13 + 329 22 1 W 14 5 2 0 2 F dz2 3.520 2 1 0 14 + 330 22 1 W 15 5 2 1 2 F dxz 3.520 2 1 0 15 + 331 22 1 W 16 5 2 2 2 F dx2-y2 3.520 2 1 0 16 + 332 22 1 W 17 6 1 -1 1 T Ppy 6.178 2 1 0 17 + 333 22 1 W 18 6 1 0 1 T Ppz 6.178 2 1 0 18 + 334 22 1 W 19 6 1 1 1 T Ppx 6.178 2 1 0 19 + 335 23 2 S 1 3 0 0 1 F s 4.168 2 1 0 20 + 336 23 2 S 2 3 0 0 2 F s 3.499 2 1 0 21 + 337 23 2 S 3 3 1 -1 1 F py 5.091 2 1 0 22 + 338 23 2 S 4 3 1 0 1 F pz 5.091 2 1 0 23 + 339 23 2 S 5 3 1 1 1 F px 5.091 2 1 0 24 + 340 23 2 S 6 3 1 -1 2 F py 3.819 2 1 0 25 + 341 23 2 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s 6.178 -1 1 0 2 + 408 28 1 W 3 6 0 0 2 F s 5.803 -1 1 0 3 + 409 28 1 W 4 5 1 -1 1 F py 3.068 -1 1 0 4 + 410 28 1 W 5 5 1 0 1 F pz 3.068 -1 1 0 5 + 411 28 1 W 6 5 1 1 1 F px 3.068 -1 1 0 6 + 412 28 1 W 7 5 2 -2 1 F dxy 5.058 -1 1 0 7 + 413 28 1 W 8 5 2 -1 1 F dyz 5.058 -1 1 0 8 + 414 28 1 W 9 5 2 0 1 F dz2 5.058 -1 1 0 9 + 415 28 1 W 10 5 2 1 1 F dxz 5.058 -1 1 0 10 + 416 28 1 W 11 5 2 2 1 F dx2-y2 5.058 -1 1 0 11 + 417 28 1 W 12 5 2 -2 2 F dxy 3.520 -1 1 0 12 + 418 28 1 W 13 5 2 -1 2 F dyz 3.520 -1 1 0 13 + 419 28 1 W 14 5 2 0 2 F dz2 3.520 -1 1 0 14 + 420 28 1 W 15 5 2 1 2 F dxz 3.520 -1 1 0 15 + 421 28 1 W 16 5 2 2 2 F dx2-y2 3.520 -1 1 0 16 + 422 28 1 W 17 6 1 -1 1 T Ppy 6.178 -1 1 0 17 + 423 28 1 W 18 6 1 0 1 T Ppz 6.178 -1 1 0 18 + 424 28 1 W 19 6 1 1 1 T Ppx 6.178 -1 1 0 19 + 425 29 2 S 1 3 0 0 1 F s 4.168 -1 1 0 20 + 426 29 2 S 2 3 0 0 2 F s 3.499 -1 1 0 21 + 427 29 2 S 3 3 1 -1 1 F py 5.091 -1 1 0 22 + 428 29 2 S 4 3 1 0 1 F pz 5.091 -1 1 0 23 + 429 29 2 S 5 3 1 1 1 F px 5.091 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1 1 1 F px 5.091 0 2 0 24 + 475 32 2 S 6 3 1 -1 2 F py 3.819 0 2 0 25 + 476 32 2 S 7 3 1 0 2 F pz 3.819 0 2 0 26 + 477 32 2 S 8 3 1 1 2 F px 3.819 0 2 0 27 + 478 32 2 S 9 3 2 -2 1 T Pdxy 5.091 0 2 0 28 + 479 32 2 S 10 3 2 -1 1 T Pdyz 5.091 0 2 0 29 + 480 32 2 S 11 3 2 0 1 T Pdz2 5.091 0 2 0 30 + 481 32 2 S 12 3 2 1 1 T Pdxz 5.091 0 2 0 31 + 482 32 2 S 13 3 2 2 1 T Pdx2-y2 5.091 0 2 0 32 + 483 33 2 S 1 3 0 0 1 F s 4.168 0 2 0 33 + 484 33 2 S 2 3 0 0 2 F s 3.499 0 2 0 34 + 485 33 2 S 3 3 1 -1 1 F py 5.091 0 2 0 35 + 486 33 2 S 4 3 1 0 1 F pz 5.091 0 2 0 36 + 487 33 2 S 5 3 1 1 1 F px 5.091 0 2 0 37 + 488 33 2 S 6 3 1 -1 2 F py 3.819 0 2 0 38 + 489 33 2 S 7 3 1 0 2 F pz 3.819 0 2 0 39 + 490 33 2 S 8 3 1 1 2 F px 3.819 0 2 0 40 + 491 33 2 S 9 3 2 -2 1 T Pdxy 5.091 0 2 0 41 + 492 33 2 S 10 3 2 -1 1 T Pdyz 5.091 0 2 0 42 + 493 33 2 S 11 3 2 0 1 T Pdz2 5.091 0 2 0 43 + 494 33 2 S 12 3 2 1 1 T Pdxz 5.091 0 2 0 44 + 495 33 2 S 13 3 2 2 1 T Pdx2-y2 5.091 0 2 0 45 + 496 34 1 W 1 5 0 0 1 F s 2.640 1 2 0 1 + 497 34 1 W 2 6 0 0 1 F s 6.178 1 2 0 2 + 498 34 1 W 3 6 0 0 2 F s 5.803 1 2 0 3 + 499 34 1 W 4 5 1 -1 1 F py 3.068 1 2 0 4 + 500 34 1 W 5 5 1 0 1 F pz 3.068 1 2 0 5 + 501 34 1 W 6 5 1 1 1 F px 3.068 1 2 0 6 + 502 34 1 W 7 5 2 -2 1 F dxy 5.058 1 2 0 7 + 503 34 1 W 8 5 2 -1 1 F dyz 5.058 1 2 0 8 + 504 34 1 W 9 5 2 0 1 F dz2 5.058 1 2 0 9 + 505 34 1 W 10 5 2 1 1 F dxz 5.058 1 2 0 10 + 506 34 1 W 11 5 2 2 1 F dx2-y2 5.058 1 2 0 11 + 507 34 1 W 12 5 2 -2 2 F dxy 3.520 1 2 0 12 + 508 34 1 W 13 5 2 -1 2 F dyz 3.520 1 2 0 13 + 509 34 1 W 14 5 2 0 2 F dz2 3.520 1 2 0 14 + 510 34 1 W 15 5 2 1 2 F dxz 3.520 1 2 0 15 + 511 34 1 W 16 5 2 2 2 F dx2-y2 3.520 1 2 0 16 + 512 34 1 W 17 6 1 -1 1 T Ppy 6.178 1 2 0 17 + 513 34 1 W 18 6 1 0 1 T Ppz 6.178 1 2 0 18 + 514 34 1 W 19 6 1 1 1 T Ppx 6.178 1 2 0 19 + 515 35 2 S 1 3 0 0 1 F s 4.168 1 2 0 20 + 516 35 2 S 2 3 0 0 2 F s 3.499 1 2 0 21 + 517 35 2 S 3 3 1 -1 1 F py 5.091 1 2 0 22 + 518 35 2 S 4 3 1 0 1 F pz 5.091 1 2 0 23 + 519 35 2 S 5 3 1 1 1 F px 5.091 1 2 0 24 + 520 35 2 S 6 3 1 -1 2 F py 3.819 1 2 0 25 + 521 35 2 S 7 3 1 0 2 F pz 3.819 1 2 0 26 + 522 35 2 S 8 3 1 1 2 F px 3.819 1 2 0 27 + 523 35 2 S 9 3 2 -2 1 T Pdxy 5.091 1 2 0 28 + 524 35 2 S 10 3 2 -1 1 T Pdyz 5.091 1 2 0 29 + 525 35 2 S 11 3 2 0 1 T Pdz2 5.091 1 2 0 30 + 526 35 2 S 12 3 2 1 1 T Pdxz 5.091 1 2 0 31 + 527 35 2 S 13 3 2 2 1 T Pdx2-y2 5.091 1 2 0 32 + 528 36 2 S 1 3 0 0 1 F s 4.168 1 2 0 33 + 529 36 2 S 2 3 0 0 2 F s 3.499 1 2 0 34 + 530 36 2 S 3 3 1 -1 1 F py 5.091 1 2 0 35 + 531 36 2 S 4 3 1 0 1 F pz 5.091 1 2 0 36 + 532 36 2 S 5 3 1 1 1 F px 5.091 1 2 0 37 + 533 36 2 S 6 3 1 -1 2 F py 3.819 1 2 0 38 + 534 36 2 S 7 3 1 0 2 F pz 3.819 1 2 0 39 + 535 36 2 S 8 3 1 1 2 F px 3.819 1 2 0 40 + 536 36 2 S 9 3 2 -2 1 T Pdxy 5.091 1 2 0 41 + 537 36 2 S 10 3 2 -1 1 T Pdyz 5.091 1 2 0 42 + 538 36 2 S 11 3 2 0 1 T Pdz2 5.091 1 2 0 43 + 539 36 2 S 12 3 2 1 1 T Pdxz 5.091 1 2 0 44 + 540 36 2 S 13 3 2 2 1 T Pdx2-y2 5.091 1 2 0 45 + 541 37 1 W 1 5 0 0 1 F s 2.640 2 2 0 1 + 542 37 1 W 2 6 0 0 1 F s 6.178 2 2 0 2 + 543 37 1 W 3 6 0 0 2 F s 5.803 2 2 0 3 + 544 37 1 W 4 5 1 -1 1 F py 3.068 2 2 0 4 + 545 37 1 W 5 5 1 0 1 F pz 3.068 2 2 0 5 + 546 37 1 W 6 5 1 1 1 F px 3.068 2 2 0 6 + 547 37 1 W 7 5 2 -2 1 F dxy 5.058 2 2 0 7 + 548 37 1 W 8 5 2 -1 1 F dyz 5.058 2 2 0 8 + 549 37 1 W 9 5 2 0 1 F dz2 5.058 2 2 0 9 + 550 37 1 W 10 5 2 1 1 F dxz 5.058 2 2 0 10 + 551 37 1 W 11 5 2 2 1 F dx2-y2 5.058 2 2 0 11 + 552 37 1 W 12 5 2 -2 2 F dxy 3.520 2 2 0 12 + 553 37 1 W 13 5 2 -1 2 F dyz 3.520 2 2 0 13 + 554 37 1 W 14 5 2 0 2 F dz2 3.520 2 2 0 14 + 555 37 1 W 15 5 2 1 2 F dxz 3.520 2 2 0 15 + 556 37 1 W 16 5 2 2 2 F dx2-y2 3.520 2 2 0 16 + 557 37 1 W 17 6 1 -1 1 T Ppy 6.178 2 2 0 17 + 558 37 1 W 18 6 1 0 1 T Ppz 6.178 2 2 0 18 + 559 37 1 W 19 6 1 1 1 T Ppx 6.178 2 2 0 19 + 560 38 2 S 1 3 0 0 1 F s 4.168 2 2 0 20 + 561 38 2 S 2 3 0 0 2 F s 3.499 2 2 0 21 + 562 38 2 S 3 3 1 -1 1 F py 5.091 2 2 0 22 + 563 38 2 S 4 3 1 0 1 F pz 5.091 2 2 0 23 + 564 38 2 S 5 3 1 1 1 F px 5.091 2 2 0 24 + 565 38 2 S 6 3 1 -1 2 F py 3.819 2 2 0 25 + 566 38 2 S 7 3 1 0 2 F pz 3.819 2 2 0 26 + 567 38 2 S 8 3 1 1 2 F px 3.819 2 2 0 27 + 568 38 2 S 9 3 2 -2 1 T Pdxy 5.091 2 2 0 28 + 569 38 2 S 10 3 2 -1 1 T Pdyz 5.091 2 2 0 29 + 570 38 2 S 11 3 2 0 1 T Pdz2 5.091 2 2 0 30 + 571 38 2 S 12 3 2 1 1 T Pdxz 5.091 2 2 0 31 + 572 38 2 S 13 3 2 2 1 T Pdx2-y2 5.091 2 2 0 32 + 573 39 2 S 1 3 0 0 1 F s 4.168 2 2 0 33 + 574 39 2 S 2 3 0 0 2 F s 3.499 2 2 0 34 + 575 39 2 S 3 3 1 -1 1 F py 5.091 2 2 0 35 + 576 39 2 S 4 3 1 0 1 F pz 5.091 2 2 0 36 + 577 39 2 S 5 3 1 1 1 F px 5.091 2 2 0 37 + 578 39 2 S 6 3 1 -1 2 F py 3.819 2 2 0 38 + 579 39 2 S 7 3 1 0 2 F pz 3.819 2 2 0 39 + 580 39 2 S 8 3 1 1 2 F px 3.819 2 2 0 40 + 581 39 2 S 9 3 2 -2 1 T Pdxy 5.091 2 2 0 41 + 582 39 2 S 10 3 2 -1 1 T Pdyz 5.091 2 2 0 42 + 583 39 2 S 11 3 2 0 1 T Pdz2 5.091 2 2 0 43 + 584 39 2 S 12 3 2 1 1 T Pdxz 5.091 2 2 0 44 + 585 39 2 S 13 3 2 2 1 T Pdx2-y2 5.091 2 2 0 45 + 586 40 1 W 1 5 0 0 1 F s 2.640 -2 2 0 1 + 587 40 1 W 2 6 0 0 1 F s 6.178 -2 2 0 2 + 588 40 1 W 3 6 0 0 2 F s 5.803 -2 2 0 3 + 589 40 1 W 4 5 1 -1 1 F py 3.068 -2 2 0 4 + 590 40 1 W 5 5 1 0 1 F pz 3.068 -2 2 0 5 + 591 40 1 W 6 5 1 1 1 F px 3.068 -2 2 0 6 + 592 40 1 W 7 5 2 -2 1 F dxy 5.058 -2 2 0 7 + 593 40 1 W 8 5 2 -1 1 F dyz 5.058 -2 2 0 8 + 594 40 1 W 9 5 2 0 1 F dz2 5.058 -2 2 0 9 + 595 40 1 W 10 5 2 1 1 F dxz 5.058 -2 2 0 10 + 596 40 1 W 11 5 2 2 1 F dx2-y2 5.058 -2 2 0 11 + 597 40 1 W 12 5 2 -2 2 F dxy 3.520 -2 2 0 12 + 598 40 1 W 13 5 2 -1 2 F dyz 3.520 -2 2 0 13 + 599 40 1 W 14 5 2 0 2 F dz2 3.520 -2 2 0 14 + 600 40 1 W 15 5 2 1 2 F dxz 3.520 -2 2 0 15 + 601 40 1 W 16 5 2 2 2 F dx2-y2 3.520 -2 2 0 16 + 602 40 1 W 17 6 1 -1 1 T Ppy 6.178 -2 2 0 17 + 603 40 1 W 18 6 1 0 1 T Ppz 6.178 -2 2 0 18 + 604 40 1 W 19 6 1 1 1 T Ppx 6.178 -2 2 0 19 + 605 41 2 S 1 3 0 0 1 F s 4.168 -2 2 0 20 + 606 41 2 S 2 3 0 0 2 F s 3.499 -2 2 0 21 + 607 41 2 S 3 3 1 -1 1 F py 5.091 -2 2 0 22 + 608 41 2 S 4 3 1 0 1 F pz 5.091 -2 2 0 23 + 609 41 2 S 5 3 1 1 1 F px 5.091 -2 2 0 24 + 610 41 2 S 6 3 1 -1 2 F py 3.819 -2 2 0 25 + 611 41 2 S 7 3 1 0 2 F pz 3.819 -2 2 0 26 + 612 41 2 S 8 3 1 1 2 F px 3.819 -2 2 0 27 + 613 41 2 S 9 3 2 -2 1 T Pdxy 5.091 -2 2 0 28 + 614 41 2 S 10 3 2 -1 1 T Pdyz 5.091 -2 2 0 29 + 615 41 2 S 11 3 2 0 1 T Pdz2 5.091 -2 2 0 30 + 616 41 2 S 12 3 2 1 1 T Pdxz 5.091 -2 2 0 31 + 617 41 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -2 2 0 32 + 618 42 2 S 1 3 0 0 1 F s 4.168 -2 2 0 33 + 619 42 2 S 2 3 0 0 2 F s 3.499 -2 2 0 34 + 620 42 2 S 3 3 1 -1 1 F py 5.091 -2 2 0 35 + 621 42 2 S 4 3 1 0 1 F pz 5.091 -2 2 0 36 + 622 42 2 S 5 3 1 1 1 F px 5.091 -2 2 0 37 + 623 42 2 S 6 3 1 -1 2 F py 3.819 -2 2 0 38 + 624 42 2 S 7 3 1 0 2 F pz 3.819 -2 2 0 39 + 625 42 2 S 8 3 1 1 2 F px 3.819 -2 2 0 40 + 626 42 2 S 9 3 2 -2 1 T Pdxy 5.091 -2 2 0 41 + 627 42 2 S 10 3 2 -1 1 T Pdyz 5.091 -2 2 0 42 + 628 42 2 S 11 3 2 0 1 T Pdz2 5.091 -2 2 0 43 + 629 42 2 S 12 3 2 1 1 T Pdxz 5.091 -2 2 0 44 + 630 42 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -2 2 0 45 + 631 43 1 W 1 5 0 0 1 F s 2.640 -1 2 0 1 + 632 43 1 W 2 6 0 0 1 F s 6.178 -1 2 0 2 + 633 43 1 W 3 6 0 0 2 F s 5.803 -1 2 0 3 + 634 43 1 W 4 5 1 -1 1 F py 3.068 -1 2 0 4 + 635 43 1 W 5 5 1 0 1 F pz 3.068 -1 2 0 5 + 636 43 1 W 6 5 1 1 1 F px 3.068 -1 2 0 6 + 637 43 1 W 7 5 2 -2 1 F dxy 5.058 -1 2 0 7 + 638 43 1 W 8 5 2 -1 1 F dyz 5.058 -1 2 0 8 + 639 43 1 W 9 5 2 0 1 F dz2 5.058 -1 2 0 9 + 640 43 1 W 10 5 2 1 1 F dxz 5.058 -1 2 0 10 + 641 43 1 W 11 5 2 2 1 F dx2-y2 5.058 -1 2 0 11 + 642 43 1 W 12 5 2 -2 2 F dxy 3.520 -1 2 0 12 + 643 43 1 W 13 5 2 -1 2 F dyz 3.520 -1 2 0 13 + 644 43 1 W 14 5 2 0 2 F dz2 3.520 -1 2 0 14 + 645 43 1 W 15 5 2 1 2 F dxz 3.520 -1 2 0 15 + 646 43 1 W 16 5 2 2 2 F dx2-y2 3.520 -1 2 0 16 + 647 43 1 W 17 6 1 -1 1 T Ppy 6.178 -1 2 0 17 + 648 43 1 W 18 6 1 0 1 T Ppz 6.178 -1 2 0 18 + 649 43 1 W 19 6 1 1 1 T Ppx 6.178 -1 2 0 19 + 650 44 2 S 1 3 0 0 1 F s 4.168 -1 2 0 20 + 651 44 2 S 2 3 0 0 2 F s 3.499 -1 2 0 21 + 652 44 2 S 3 3 1 -1 1 F py 5.091 -1 2 0 22 + 653 44 2 S 4 3 1 0 1 F pz 5.091 -1 2 0 23 + 654 44 2 S 5 3 1 1 1 F px 5.091 -1 2 0 24 + 655 44 2 S 6 3 1 -1 2 F py 3.819 -1 2 0 25 + 656 44 2 S 7 3 1 0 2 F pz 3.819 -1 2 0 26 + 657 44 2 S 8 3 1 1 2 F px 3.819 -1 2 0 27 + 658 44 2 S 9 3 2 -2 1 T Pdxy 5.091 -1 2 0 28 + 659 44 2 S 10 3 2 -1 1 T Pdyz 5.091 -1 2 0 29 + 660 44 2 S 11 3 2 0 1 T Pdz2 5.091 -1 2 0 30 + 661 44 2 S 12 3 2 1 1 T Pdxz 5.091 -1 2 0 31 + 662 44 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -1 2 0 32 + 663 45 2 S 1 3 0 0 1 F s 4.168 -1 2 0 33 + 664 45 2 S 2 3 0 0 2 F s 3.499 -1 2 0 34 + 665 45 2 S 3 3 1 -1 1 F py 5.091 -1 2 0 35 + 666 45 2 S 4 3 1 0 1 F pz 5.091 -1 2 0 36 + 667 45 2 S 5 3 1 1 1 F px 5.091 -1 2 0 37 + 668 45 2 S 6 3 1 -1 2 F py 3.819 -1 2 0 38 + 669 45 2 S 7 3 1 0 2 F pz 3.819 -1 2 0 39 + 670 45 2 S 8 3 1 1 2 F px 3.819 -1 2 0 40 + 671 45 2 S 9 3 2 -2 1 T Pdxy 5.091 -1 2 0 41 + 672 45 2 S 10 3 2 -1 1 T Pdyz 5.091 -1 2 0 42 + 673 45 2 S 11 3 2 0 1 T Pdz2 5.091 -1 2 0 43 + 674 45 2 S 12 3 2 1 1 T Pdxz 5.091 -1 2 0 44 + 675 45 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -1 2 0 45 + 676 46 1 W 1 5 0 0 1 F s 2.640 0 -2 0 1 + 677 46 1 W 2 6 0 0 1 F s 6.178 0 -2 0 2 + 678 46 1 W 3 6 0 0 2 F s 5.803 0 -2 0 3 + 679 46 1 W 4 5 1 -1 1 F py 3.068 0 -2 0 4 + 680 46 1 W 5 5 1 0 1 F pz 3.068 0 -2 0 5 + 681 46 1 W 6 5 1 1 1 F px 3.068 0 -2 0 6 + 682 46 1 W 7 5 2 -2 1 F dxy 5.058 0 -2 0 7 + 683 46 1 W 8 5 2 -1 1 F dyz 5.058 0 -2 0 8 + 684 46 1 W 9 5 2 0 1 F dz2 5.058 0 -2 0 9 + 685 46 1 W 10 5 2 1 1 F dxz 5.058 0 -2 0 10 + 686 46 1 W 11 5 2 2 1 F dx2-y2 5.058 0 -2 0 11 + 687 46 1 W 12 5 2 -2 2 F dxy 3.520 0 -2 0 12 + 688 46 1 W 13 5 2 -1 2 F dyz 3.520 0 -2 0 13 + 689 46 1 W 14 5 2 0 2 F dz2 3.520 0 -2 0 14 + 690 46 1 W 15 5 2 1 2 F dxz 3.520 0 -2 0 15 + 691 46 1 W 16 5 2 2 2 F dx2-y2 3.520 0 -2 0 16 + 692 46 1 W 17 6 1 -1 1 T Ppy 6.178 0 -2 0 17 + 693 46 1 W 18 6 1 0 1 T Ppz 6.178 0 -2 0 18 + 694 46 1 W 19 6 1 1 1 T Ppx 6.178 0 -2 0 19 + 695 47 2 S 1 3 0 0 1 F s 4.168 0 -2 0 20 + 696 47 2 S 2 3 0 0 2 F s 3.499 0 -2 0 21 + 697 47 2 S 3 3 1 -1 1 F py 5.091 0 -2 0 22 + 698 47 2 S 4 3 1 0 1 F pz 5.091 0 -2 0 23 + 699 47 2 S 5 3 1 1 1 F px 5.091 0 -2 0 24 + 700 47 2 S 6 3 1 -1 2 F py 3.819 0 -2 0 25 + 701 47 2 S 7 3 1 0 2 F pz 3.819 0 -2 0 26 + 702 47 2 S 8 3 1 1 2 F px 3.819 0 -2 0 27 + 703 47 2 S 9 3 2 -2 1 T Pdxy 5.091 0 -2 0 28 + 704 47 2 S 10 3 2 -1 1 T Pdyz 5.091 0 -2 0 29 + 705 47 2 S 11 3 2 0 1 T Pdz2 5.091 0 -2 0 30 + 706 47 2 S 12 3 2 1 1 T Pdxz 5.091 0 -2 0 31 + 707 47 2 S 13 3 2 2 1 T Pdx2-y2 5.091 0 -2 0 32 + 708 48 2 S 1 3 0 0 1 F s 4.168 0 -2 0 33 + 709 48 2 S 2 3 0 0 2 F s 3.499 0 -2 0 34 + 710 48 2 S 3 3 1 -1 1 F py 5.091 0 -2 0 35 + 711 48 2 S 4 3 1 0 1 F pz 5.091 0 -2 0 36 + 712 48 2 S 5 3 1 1 1 F px 5.091 0 -2 0 37 + 713 48 2 S 6 3 1 -1 2 F py 3.819 0 -2 0 38 + 714 48 2 S 7 3 1 0 2 F pz 3.819 0 -2 0 39 + 715 48 2 S 8 3 1 1 2 F px 3.819 0 -2 0 40 + 716 48 2 S 9 3 2 -2 1 T Pdxy 5.091 0 -2 0 41 + 717 48 2 S 10 3 2 -1 1 T Pdyz 5.091 0 -2 0 42 + 718 48 2 S 11 3 2 0 1 T Pdz2 5.091 0 -2 0 43 + 719 48 2 S 12 3 2 1 1 T Pdxz 5.091 0 -2 0 44 + 720 48 2 S 13 3 2 2 1 T Pdx2-y2 5.091 0 -2 0 45 + 721 49 1 W 1 5 0 0 1 F s 2.640 1 -2 0 1 + 722 49 1 W 2 6 0 0 1 F s 6.178 1 -2 0 2 + 723 49 1 W 3 6 0 0 2 F s 5.803 1 -2 0 3 + 724 49 1 W 4 5 1 -1 1 F py 3.068 1 -2 0 4 + 725 49 1 W 5 5 1 0 1 F pz 3.068 1 -2 0 5 + 726 49 1 W 6 5 1 1 1 F px 3.068 1 -2 0 6 + 727 49 1 W 7 5 2 -2 1 F dxy 5.058 1 -2 0 7 + 728 49 1 W 8 5 2 -1 1 F dyz 5.058 1 -2 0 8 + 729 49 1 W 9 5 2 0 1 F dz2 5.058 1 -2 0 9 + 730 49 1 W 10 5 2 1 1 F dxz 5.058 1 -2 0 10 + 731 49 1 W 11 5 2 2 1 F dx2-y2 5.058 1 -2 0 11 + 732 49 1 W 12 5 2 -2 2 F dxy 3.520 1 -2 0 12 + 733 49 1 W 13 5 2 -1 2 F dyz 3.520 1 -2 0 13 + 734 49 1 W 14 5 2 0 2 F dz2 3.520 1 -2 0 14 + 735 49 1 W 15 5 2 1 2 F dxz 3.520 1 -2 0 15 + 736 49 1 W 16 5 2 2 2 F dx2-y2 3.520 1 -2 0 16 + 737 49 1 W 17 6 1 -1 1 T Ppy 6.178 1 -2 0 17 + 738 49 1 W 18 6 1 0 1 T Ppz 6.178 1 -2 0 18 + 739 49 1 W 19 6 1 1 1 T Ppx 6.178 1 -2 0 19 + 740 50 2 S 1 3 0 0 1 F s 4.168 1 -2 0 20 + 741 50 2 S 2 3 0 0 2 F s 3.499 1 -2 0 21 + 742 50 2 S 3 3 1 -1 1 F py 5.091 1 -2 0 22 + 743 50 2 S 4 3 1 0 1 F pz 5.091 1 -2 0 23 + 744 50 2 S 5 3 1 1 1 F px 5.091 1 -2 0 24 + 745 50 2 S 6 3 1 -1 2 F py 3.819 1 -2 0 25 + 746 50 2 S 7 3 1 0 2 F pz 3.819 1 -2 0 26 + 747 50 2 S 8 3 1 1 2 F px 3.819 1 -2 0 27 + 748 50 2 S 9 3 2 -2 1 T Pdxy 5.091 1 -2 0 28 + 749 50 2 S 10 3 2 -1 1 T Pdyz 5.091 1 -2 0 29 + 750 50 2 S 11 3 2 0 1 T Pdz2 5.091 1 -2 0 30 + 751 50 2 S 12 3 2 1 1 T Pdxz 5.091 1 -2 0 31 + 752 50 2 S 13 3 2 2 1 T Pdx2-y2 5.091 1 -2 0 32 + 753 51 2 S 1 3 0 0 1 F s 4.168 1 -2 0 33 + 754 51 2 S 2 3 0 0 2 F s 3.499 1 -2 0 34 + 755 51 2 S 3 3 1 -1 1 F py 5.091 1 -2 0 35 + 756 51 2 S 4 3 1 0 1 F pz 5.091 1 -2 0 36 + 757 51 2 S 5 3 1 1 1 F px 5.091 1 -2 0 37 + 758 51 2 S 6 3 1 -1 2 F py 3.819 1 -2 0 38 + 759 51 2 S 7 3 1 0 2 F pz 3.819 1 -2 0 39 + 760 51 2 S 8 3 1 1 2 F px 3.819 1 -2 0 40 + 761 51 2 S 9 3 2 -2 1 T Pdxy 5.091 1 -2 0 41 + 762 51 2 S 10 3 2 -1 1 T Pdyz 5.091 1 -2 0 42 + 763 51 2 S 11 3 2 0 1 T Pdz2 5.091 1 -2 0 43 + 764 51 2 S 12 3 2 1 1 T Pdxz 5.091 1 -2 0 44 + 765 51 2 S 13 3 2 2 1 T Pdx2-y2 5.091 1 -2 0 45 + 766 52 1 W 1 5 0 0 1 F s 2.640 2 -2 0 1 + 767 52 1 W 2 6 0 0 1 F s 6.178 2 -2 0 2 + 768 52 1 W 3 6 0 0 2 F s 5.803 2 -2 0 3 + 769 52 1 W 4 5 1 -1 1 F py 3.068 2 -2 0 4 + 770 52 1 W 5 5 1 0 1 F pz 3.068 2 -2 0 5 + 771 52 1 W 6 5 1 1 1 F px 3.068 2 -2 0 6 + 772 52 1 W 7 5 2 -2 1 F dxy 5.058 2 -2 0 7 + 773 52 1 W 8 5 2 -1 1 F dyz 5.058 2 -2 0 8 + 774 52 1 W 9 5 2 0 1 F dz2 5.058 2 -2 0 9 + 775 52 1 W 10 5 2 1 1 F dxz 5.058 2 -2 0 10 + 776 52 1 W 11 5 2 2 1 F dx2-y2 5.058 2 -2 0 11 + 777 52 1 W 12 5 2 -2 2 F dxy 3.520 2 -2 0 12 + 778 52 1 W 13 5 2 -1 2 F dyz 3.520 2 -2 0 13 + 779 52 1 W 14 5 2 0 2 F dz2 3.520 2 -2 0 14 + 780 52 1 W 15 5 2 1 2 F dxz 3.520 2 -2 0 15 + 781 52 1 W 16 5 2 2 2 F dx2-y2 3.520 2 -2 0 16 + 782 52 1 W 17 6 1 -1 1 T Ppy 6.178 2 -2 0 17 + 783 52 1 W 18 6 1 0 1 T Ppz 6.178 2 -2 0 18 + 784 52 1 W 19 6 1 1 1 T Ppx 6.178 2 -2 0 19 + 785 53 2 S 1 3 0 0 1 F s 4.168 2 -2 0 20 + 786 53 2 S 2 3 0 0 2 F s 3.499 2 -2 0 21 + 787 53 2 S 3 3 1 -1 1 F py 5.091 2 -2 0 22 + 788 53 2 S 4 3 1 0 1 F pz 5.091 2 -2 0 23 + 789 53 2 S 5 3 1 1 1 F px 5.091 2 -2 0 24 + 790 53 2 S 6 3 1 -1 2 F py 3.819 2 -2 0 25 + 791 53 2 S 7 3 1 0 2 F pz 3.819 2 -2 0 26 + 792 53 2 S 8 3 1 1 2 F px 3.819 2 -2 0 27 + 793 53 2 S 9 3 2 -2 1 T Pdxy 5.091 2 -2 0 28 + 794 53 2 S 10 3 2 -1 1 T Pdyz 5.091 2 -2 0 29 + 795 53 2 S 11 3 2 0 1 T Pdz2 5.091 2 -2 0 30 + 796 53 2 S 12 3 2 1 1 T Pdxz 5.091 2 -2 0 31 + 797 53 2 S 13 3 2 2 1 T Pdx2-y2 5.091 2 -2 0 32 + 798 54 2 S 1 3 0 0 1 F s 4.168 2 -2 0 33 + 799 54 2 S 2 3 0 0 2 F s 3.499 2 -2 0 34 + 800 54 2 S 3 3 1 -1 1 F py 5.091 2 -2 0 35 + 801 54 2 S 4 3 1 0 1 F pz 5.091 2 -2 0 36 + 802 54 2 S 5 3 1 1 1 F px 5.091 2 -2 0 37 + 803 54 2 S 6 3 1 -1 2 F py 3.819 2 -2 0 38 + 804 54 2 S 7 3 1 0 2 F pz 3.819 2 -2 0 39 + 805 54 2 S 8 3 1 1 2 F px 3.819 2 -2 0 40 + 806 54 2 S 9 3 2 -2 1 T Pdxy 5.091 2 -2 0 41 + 807 54 2 S 10 3 2 -1 1 T Pdyz 5.091 2 -2 0 42 + 808 54 2 S 11 3 2 0 1 T Pdz2 5.091 2 -2 0 43 + 809 54 2 S 12 3 2 1 1 T Pdxz 5.091 2 -2 0 44 + 810 54 2 S 13 3 2 2 1 T Pdx2-y2 5.091 2 -2 0 45 + 811 55 1 W 1 5 0 0 1 F s 2.640 -2 -2 0 1 + 812 55 1 W 2 6 0 0 1 F s 6.178 -2 -2 0 2 + 813 55 1 W 3 6 0 0 2 F s 5.803 -2 -2 0 3 + 814 55 1 W 4 5 1 -1 1 F py 3.068 -2 -2 0 4 + 815 55 1 W 5 5 1 0 1 F pz 3.068 -2 -2 0 5 + 816 55 1 W 6 5 1 1 1 F px 3.068 -2 -2 0 6 + 817 55 1 W 7 5 2 -2 1 F dxy 5.058 -2 -2 0 7 + 818 55 1 W 8 5 2 -1 1 F dyz 5.058 -2 -2 0 8 + 819 55 1 W 9 5 2 0 1 F dz2 5.058 -2 -2 0 9 + 820 55 1 W 10 5 2 1 1 F dxz 5.058 -2 -2 0 10 + 821 55 1 W 11 5 2 2 1 F dx2-y2 5.058 -2 -2 0 11 + 822 55 1 W 12 5 2 -2 2 F dxy 3.520 -2 -2 0 12 + 823 55 1 W 13 5 2 -1 2 F dyz 3.520 -2 -2 0 13 + 824 55 1 W 14 5 2 0 2 F dz2 3.520 -2 -2 0 14 + 825 55 1 W 15 5 2 1 2 F dxz 3.520 -2 -2 0 15 + 826 55 1 W 16 5 2 2 2 F dx2-y2 3.520 -2 -2 0 16 + 827 55 1 W 17 6 1 -1 1 T Ppy 6.178 -2 -2 0 17 + 828 55 1 W 18 6 1 0 1 T Ppz 6.178 -2 -2 0 18 + 829 55 1 W 19 6 1 1 1 T Ppx 6.178 -2 -2 0 19 + 830 56 2 S 1 3 0 0 1 F s 4.168 -2 -2 0 20 + 831 56 2 S 2 3 0 0 2 F s 3.499 -2 -2 0 21 + 832 56 2 S 3 3 1 -1 1 F py 5.091 -2 -2 0 22 + 833 56 2 S 4 3 1 0 1 F pz 5.091 -2 -2 0 23 + 834 56 2 S 5 3 1 1 1 F px 5.091 -2 -2 0 24 + 835 56 2 S 6 3 1 -1 2 F py 3.819 -2 -2 0 25 + 836 56 2 S 7 3 1 0 2 F pz 3.819 -2 -2 0 26 + 837 56 2 S 8 3 1 1 2 F px 3.819 -2 -2 0 27 + 838 56 2 S 9 3 2 -2 1 T Pdxy 5.091 -2 -2 0 28 + 839 56 2 S 10 3 2 -1 1 T Pdyz 5.091 -2 -2 0 29 + 840 56 2 S 11 3 2 0 1 T Pdz2 5.091 -2 -2 0 30 + 841 56 2 S 12 3 2 1 1 T Pdxz 5.091 -2 -2 0 31 + 842 56 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -2 -2 0 32 + 843 57 2 S 1 3 0 0 1 F s 4.168 -2 -2 0 33 + 844 57 2 S 2 3 0 0 2 F s 3.499 -2 -2 0 34 + 845 57 2 S 3 3 1 -1 1 F py 5.091 -2 -2 0 35 + 846 57 2 S 4 3 1 0 1 F pz 5.091 -2 -2 0 36 + 847 57 2 S 5 3 1 1 1 F px 5.091 -2 -2 0 37 + 848 57 2 S 6 3 1 -1 2 F py 3.819 -2 -2 0 38 + 849 57 2 S 7 3 1 0 2 F pz 3.819 -2 -2 0 39 + 850 57 2 S 8 3 1 1 2 F px 3.819 -2 -2 0 40 + 851 57 2 S 9 3 2 -2 1 T Pdxy 5.091 -2 -2 0 41 + 852 57 2 S 10 3 2 -1 1 T Pdyz 5.091 -2 -2 0 42 + 853 57 2 S 11 3 2 0 1 T Pdz2 5.091 -2 -2 0 43 + 854 57 2 S 12 3 2 1 1 T Pdxz 5.091 -2 -2 0 44 + 855 57 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -2 -2 0 45 + 856 58 1 W 1 5 0 0 1 F s 2.640 -1 -2 0 1 + 857 58 1 W 2 6 0 0 1 F s 6.178 -1 -2 0 2 + 858 58 1 W 3 6 0 0 2 F s 5.803 -1 -2 0 3 + 859 58 1 W 4 5 1 -1 1 F py 3.068 -1 -2 0 4 + 860 58 1 W 5 5 1 0 1 F pz 3.068 -1 -2 0 5 + 861 58 1 W 6 5 1 1 1 F px 3.068 -1 -2 0 6 + 862 58 1 W 7 5 2 -2 1 F dxy 5.058 -1 -2 0 7 + 863 58 1 W 8 5 2 -1 1 F dyz 5.058 -1 -2 0 8 + 864 58 1 W 9 5 2 0 1 F dz2 5.058 -1 -2 0 9 + 865 58 1 W 10 5 2 1 1 F dxz 5.058 -1 -2 0 10 + 866 58 1 W 11 5 2 2 1 F dx2-y2 5.058 -1 -2 0 11 + 867 58 1 W 12 5 2 -2 2 F dxy 3.520 -1 -2 0 12 + 868 58 1 W 13 5 2 -1 2 F dyz 3.520 -1 -2 0 13 + 869 58 1 W 14 5 2 0 2 F dz2 3.520 -1 -2 0 14 + 870 58 1 W 15 5 2 1 2 F dxz 3.520 -1 -2 0 15 + 871 58 1 W 16 5 2 2 2 F dx2-y2 3.520 -1 -2 0 16 + 872 58 1 W 17 6 1 -1 1 T Ppy 6.178 -1 -2 0 17 + 873 58 1 W 18 6 1 0 1 T Ppz 6.178 -1 -2 0 18 + 874 58 1 W 19 6 1 1 1 T Ppx 6.178 -1 -2 0 19 + 875 59 2 S 1 3 0 0 1 F s 4.168 -1 -2 0 20 + 876 59 2 S 2 3 0 0 2 F s 3.499 -1 -2 0 21 + 877 59 2 S 3 3 1 -1 1 F py 5.091 -1 -2 0 22 + 878 59 2 S 4 3 1 0 1 F pz 5.091 -1 -2 0 23 + 879 59 2 S 5 3 1 1 1 F px 5.091 -1 -2 0 24 + 880 59 2 S 6 3 1 -1 2 F py 3.819 -1 -2 0 25 + 881 59 2 S 7 3 1 0 2 F pz 3.819 -1 -2 0 26 + 882 59 2 S 8 3 1 1 2 F px 3.819 -1 -2 0 27 + 883 59 2 S 9 3 2 -2 1 T Pdxy 5.091 -1 -2 0 28 + 884 59 2 S 10 3 2 -1 1 T Pdyz 5.091 -1 -2 0 29 + 885 59 2 S 11 3 2 0 1 T Pdz2 5.091 -1 -2 0 30 + 886 59 2 S 12 3 2 1 1 T Pdxz 5.091 -1 -2 0 31 + 887 59 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -1 -2 0 32 + 888 60 2 S 1 3 0 0 1 F s 4.168 -1 -2 0 33 + 889 60 2 S 2 3 0 0 2 F s 3.499 -1 -2 0 34 + 890 60 2 S 3 3 1 -1 1 F py 5.091 -1 -2 0 35 + 891 60 2 S 4 3 1 0 1 F pz 5.091 -1 -2 0 36 + 892 60 2 S 5 3 1 1 1 F px 5.091 -1 -2 0 37 + 893 60 2 S 6 3 1 -1 2 F py 3.819 -1 -2 0 38 + 894 60 2 S 7 3 1 0 2 F pz 3.819 -1 -2 0 39 + 895 60 2 S 8 3 1 1 2 F px 3.819 -1 -2 0 40 + 896 60 2 S 9 3 2 -2 1 T Pdxy 5.091 -1 -2 0 41 + 897 60 2 S 10 3 2 -1 1 T Pdyz 5.091 -1 -2 0 42 + 898 60 2 S 11 3 2 0 1 T Pdz2 5.091 -1 -2 0 43 + 899 60 2 S 12 3 2 1 1 T Pdxz 5.091 -1 -2 0 44 + 900 60 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -1 -2 0 45 + 901 61 1 W 1 5 0 0 1 F s 2.640 0 -1 0 1 + 902 61 1 W 2 6 0 0 1 F s 6.178 0 -1 0 2 + 903 61 1 W 3 6 0 0 2 F s 5.803 0 -1 0 3 + 904 61 1 W 4 5 1 -1 1 F py 3.068 0 -1 0 4 + 905 61 1 W 5 5 1 0 1 F pz 3.068 0 -1 0 5 + 906 61 1 W 6 5 1 1 1 F px 3.068 0 -1 0 6 + 907 61 1 W 7 5 2 -2 1 F dxy 5.058 0 -1 0 7 + 908 61 1 W 8 5 2 -1 1 F dyz 5.058 0 -1 0 8 + 909 61 1 W 9 5 2 0 1 F dz2 5.058 0 -1 0 9 + 910 61 1 W 10 5 2 1 1 F dxz 5.058 0 -1 0 10 + 911 61 1 W 11 5 2 2 1 F dx2-y2 5.058 0 -1 0 11 + 912 61 1 W 12 5 2 -2 2 F dxy 3.520 0 -1 0 12 + 913 61 1 W 13 5 2 -1 2 F dyz 3.520 0 -1 0 13 + 914 61 1 W 14 5 2 0 2 F dz2 3.520 0 -1 0 14 + 915 61 1 W 15 5 2 1 2 F dxz 3.520 0 -1 0 15 + 916 61 1 W 16 5 2 2 2 F dx2-y2 3.520 0 -1 0 16 + 917 61 1 W 17 6 1 -1 1 T Ppy 6.178 0 -1 0 17 + 918 61 1 W 18 6 1 0 1 T Ppz 6.178 0 -1 0 18 + 919 61 1 W 19 6 1 1 1 T Ppx 6.178 0 -1 0 19 + 920 62 2 S 1 3 0 0 1 F s 4.168 0 -1 0 20 + 921 62 2 S 2 3 0 0 2 F s 3.499 0 -1 0 21 + 922 62 2 S 3 3 1 -1 1 F py 5.091 0 -1 0 22 + 923 62 2 S 4 3 1 0 1 F pz 5.091 0 -1 0 23 + 924 62 2 S 5 3 1 1 1 F px 5.091 0 -1 0 24 + 925 62 2 S 6 3 1 -1 2 F py 3.819 0 -1 0 25 + 926 62 2 S 7 3 1 0 2 F pz 3.819 0 -1 0 26 + 927 62 2 S 8 3 1 1 2 F px 3.819 0 -1 0 27 + 928 62 2 S 9 3 2 -2 1 T Pdxy 5.091 0 -1 0 28 + 929 62 2 S 10 3 2 -1 1 T Pdyz 5.091 0 -1 0 29 + 930 62 2 S 11 3 2 0 1 T Pdz2 5.091 0 -1 0 30 + 931 62 2 S 12 3 2 1 1 T Pdxz 5.091 0 -1 0 31 + 932 62 2 S 13 3 2 2 1 T Pdx2-y2 5.091 0 -1 0 32 + 933 63 2 S 1 3 0 0 1 F s 4.168 0 -1 0 33 + 934 63 2 S 2 3 0 0 2 F s 3.499 0 -1 0 34 + 935 63 2 S 3 3 1 -1 1 F py 5.091 0 -1 0 35 + 936 63 2 S 4 3 1 0 1 F pz 5.091 0 -1 0 36 + 937 63 2 S 5 3 1 1 1 F px 5.091 0 -1 0 37 + 938 63 2 S 6 3 1 -1 2 F py 3.819 0 -1 0 38 + 939 63 2 S 7 3 1 0 2 F pz 3.819 0 -1 0 39 + 940 63 2 S 8 3 1 1 2 F px 3.819 0 -1 0 40 + 941 63 2 S 9 3 2 -2 1 T Pdxy 5.091 0 -1 0 41 + 942 63 2 S 10 3 2 -1 1 T Pdyz 5.091 0 -1 0 42 + 943 63 2 S 11 3 2 0 1 T Pdz2 5.091 0 -1 0 43 + 944 63 2 S 12 3 2 1 1 T Pdxz 5.091 0 -1 0 44 + 945 63 2 S 13 3 2 2 1 T Pdx2-y2 5.091 0 -1 0 45 + 946 64 1 W 1 5 0 0 1 F s 2.640 1 -1 0 1 + 947 64 1 W 2 6 0 0 1 F s 6.178 1 -1 0 2 + 948 64 1 W 3 6 0 0 2 F s 5.803 1 -1 0 3 + 949 64 1 W 4 5 1 -1 1 F py 3.068 1 -1 0 4 + 950 64 1 W 5 5 1 0 1 F pz 3.068 1 -1 0 5 + 951 64 1 W 6 5 1 1 1 F px 3.068 1 -1 0 6 + 952 64 1 W 7 5 2 -2 1 F dxy 5.058 1 -1 0 7 + 953 64 1 W 8 5 2 -1 1 F dyz 5.058 1 -1 0 8 + 954 64 1 W 9 5 2 0 1 F dz2 5.058 1 -1 0 9 + 955 64 1 W 10 5 2 1 1 F dxz 5.058 1 -1 0 10 + 956 64 1 W 11 5 2 2 1 F dx2-y2 5.058 1 -1 0 11 + 957 64 1 W 12 5 2 -2 2 F dxy 3.520 1 -1 0 12 + 958 64 1 W 13 5 2 -1 2 F dyz 3.520 1 -1 0 13 + 959 64 1 W 14 5 2 0 2 F dz2 3.520 1 -1 0 14 + 960 64 1 W 15 5 2 1 2 F dxz 3.520 1 -1 0 15 + 961 64 1 W 16 5 2 2 2 F dx2-y2 3.520 1 -1 0 16 + 962 64 1 W 17 6 1 -1 1 T Ppy 6.178 1 -1 0 17 + 963 64 1 W 18 6 1 0 1 T Ppz 6.178 1 -1 0 18 + 964 64 1 W 19 6 1 1 1 T Ppx 6.178 1 -1 0 19 + 965 65 2 S 1 3 0 0 1 F s 4.168 1 -1 0 20 + 966 65 2 S 2 3 0 0 2 F s 3.499 1 -1 0 21 + 967 65 2 S 3 3 1 -1 1 F py 5.091 1 -1 0 22 + 968 65 2 S 4 3 1 0 1 F pz 5.091 1 -1 0 23 + 969 65 2 S 5 3 1 1 1 F px 5.091 1 -1 0 24 + 970 65 2 S 6 3 1 -1 2 F py 3.819 1 -1 0 25 + 971 65 2 S 7 3 1 0 2 F pz 3.819 1 -1 0 26 + 972 65 2 S 8 3 1 1 2 F px 3.819 1 -1 0 27 + 973 65 2 S 9 3 2 -2 1 T Pdxy 5.091 1 -1 0 28 + 974 65 2 S 10 3 2 -1 1 T Pdyz 5.091 1 -1 0 29 + 975 65 2 S 11 3 2 0 1 T Pdz2 5.091 1 -1 0 30 + 976 65 2 S 12 3 2 1 1 T Pdxz 5.091 1 -1 0 31 + 977 65 2 S 13 3 2 2 1 T Pdx2-y2 5.091 1 -1 0 32 + 978 66 2 S 1 3 0 0 1 F s 4.168 1 -1 0 33 + 979 66 2 S 2 3 0 0 2 F s 3.499 1 -1 0 34 + 980 66 2 S 3 3 1 -1 1 F py 5.091 1 -1 0 35 + 981 66 2 S 4 3 1 0 1 F pz 5.091 1 -1 0 36 + 982 66 2 S 5 3 1 1 1 F px 5.091 1 -1 0 37 + 983 66 2 S 6 3 1 -1 2 F py 3.819 1 -1 0 38 + 984 66 2 S 7 3 1 0 2 F pz 3.819 1 -1 0 39 + 985 66 2 S 8 3 1 1 2 F px 3.819 1 -1 0 40 + 986 66 2 S 9 3 2 -2 1 T Pdxy 5.091 1 -1 0 41 + 987 66 2 S 10 3 2 -1 1 T Pdyz 5.091 1 -1 0 42 + 988 66 2 S 11 3 2 0 1 T Pdz2 5.091 1 -1 0 43 + 989 66 2 S 12 3 2 1 1 T Pdxz 5.091 1 -1 0 44 + 990 66 2 S 13 3 2 2 1 T Pdx2-y2 5.091 1 -1 0 45 + 991 67 1 W 1 5 0 0 1 F s 2.640 2 -1 0 1 + 992 67 1 W 2 6 0 0 1 F s 6.178 2 -1 0 2 + 993 67 1 W 3 6 0 0 2 F s 5.803 2 -1 0 3 + 994 67 1 W 4 5 1 -1 1 F py 3.068 2 -1 0 4 + 995 67 1 W 5 5 1 0 1 F pz 3.068 2 -1 0 5 + 996 67 1 W 6 5 1 1 1 F px 3.068 2 -1 0 6 + 997 67 1 W 7 5 2 -2 1 F dxy 5.058 2 -1 0 7 + 998 67 1 W 8 5 2 -1 1 F dyz 5.058 2 -1 0 8 + 999 67 1 W 9 5 2 0 1 F dz2 5.058 2 -1 0 9 + 1000 67 1 W 10 5 2 1 1 F dxz 5.058 2 -1 0 10 + 1001 67 1 W 11 5 2 2 1 F dx2-y2 5.058 2 -1 0 11 + 1002 67 1 W 12 5 2 -2 2 F dxy 3.520 2 -1 0 12 + 1003 67 1 W 13 5 2 -1 2 F dyz 3.520 2 -1 0 13 + 1004 67 1 W 14 5 2 0 2 F dz2 3.520 2 -1 0 14 + 1005 67 1 W 15 5 2 1 2 F dxz 3.520 2 -1 0 15 + 1006 67 1 W 16 5 2 2 2 F dx2-y2 3.520 2 -1 0 16 + 1007 67 1 W 17 6 1 -1 1 T Ppy 6.178 2 -1 0 17 + 1008 67 1 W 18 6 1 0 1 T Ppz 6.178 2 -1 0 18 + 1009 67 1 W 19 6 1 1 1 T Ppx 6.178 2 -1 0 19 + 1010 68 2 S 1 3 0 0 1 F s 4.168 2 -1 0 20 + 1011 68 2 S 2 3 0 0 2 F s 3.499 2 -1 0 21 + 1012 68 2 S 3 3 1 -1 1 F py 5.091 2 -1 0 22 + 1013 68 2 S 4 3 1 0 1 F pz 5.091 2 -1 0 23 + 1014 68 2 S 5 3 1 1 1 F px 5.091 2 -1 0 24 + 1015 68 2 S 6 3 1 -1 2 F py 3.819 2 -1 0 25 + 1016 68 2 S 7 3 1 0 2 F pz 3.819 2 -1 0 26 + 1017 68 2 S 8 3 1 1 2 F px 3.819 2 -1 0 27 + 1018 68 2 S 9 3 2 -2 1 T Pdxy 5.091 2 -1 0 28 + 1019 68 2 S 10 3 2 -1 1 T Pdyz 5.091 2 -1 0 29 + 1020 68 2 S 11 3 2 0 1 T Pdz2 5.091 2 -1 0 30 + 1021 68 2 S 12 3 2 1 1 T Pdxz 5.091 2 -1 0 31 + 1022 68 2 S 13 3 2 2 1 T Pdx2-y2 5.091 2 -1 0 32 + 1023 69 2 S 1 3 0 0 1 F s 4.168 2 -1 0 33 + 1024 69 2 S 2 3 0 0 2 F s 3.499 2 -1 0 34 + 1025 69 2 S 3 3 1 -1 1 F py 5.091 2 -1 0 35 + 1026 69 2 S 4 3 1 0 1 F pz 5.091 2 -1 0 36 + 1027 69 2 S 5 3 1 1 1 F px 5.091 2 -1 0 37 + 1028 69 2 S 6 3 1 -1 2 F py 3.819 2 -1 0 38 + 1029 69 2 S 7 3 1 0 2 F pz 3.819 2 -1 0 39 + 1030 69 2 S 8 3 1 1 2 F px 3.819 2 -1 0 40 + 1031 69 2 S 9 3 2 -2 1 T Pdxy 5.091 2 -1 0 41 + 1032 69 2 S 10 3 2 -1 1 T Pdyz 5.091 2 -1 0 42 + 1033 69 2 S 11 3 2 0 1 T Pdz2 5.091 2 -1 0 43 + 1034 69 2 S 12 3 2 1 1 T Pdxz 5.091 2 -1 0 44 + 1035 69 2 S 13 3 2 2 1 T Pdx2-y2 5.091 2 -1 0 45 + 1036 70 1 W 1 5 0 0 1 F s 2.640 -2 -1 0 1 + 1037 70 1 W 2 6 0 0 1 F s 6.178 -2 -1 0 2 + 1038 70 1 W 3 6 0 0 2 F s 5.803 -2 -1 0 3 + 1039 70 1 W 4 5 1 -1 1 F py 3.068 -2 -1 0 4 + 1040 70 1 W 5 5 1 0 1 F pz 3.068 -2 -1 0 5 + 1041 70 1 W 6 5 1 1 1 F px 3.068 -2 -1 0 6 + 1042 70 1 W 7 5 2 -2 1 F dxy 5.058 -2 -1 0 7 + 1043 70 1 W 8 5 2 -1 1 F dyz 5.058 -2 -1 0 8 + 1044 70 1 W 9 5 2 0 1 F dz2 5.058 -2 -1 0 9 + 1045 70 1 W 10 5 2 1 1 F dxz 5.058 -2 -1 0 10 + 1046 70 1 W 11 5 2 2 1 F dx2-y2 5.058 -2 -1 0 11 + 1047 70 1 W 12 5 2 -2 2 F dxy 3.520 -2 -1 0 12 + 1048 70 1 W 13 5 2 -1 2 F dyz 3.520 -2 -1 0 13 + 1049 70 1 W 14 5 2 0 2 F dz2 3.520 -2 -1 0 14 + 1050 70 1 W 15 5 2 1 2 F dxz 3.520 -2 -1 0 15 + 1051 70 1 W 16 5 2 2 2 F dx2-y2 3.520 -2 -1 0 16 + 1052 70 1 W 17 6 1 -1 1 T Ppy 6.178 -2 -1 0 17 + 1053 70 1 W 18 6 1 0 1 T Ppz 6.178 -2 -1 0 18 + 1054 70 1 W 19 6 1 1 1 T Ppx 6.178 -2 -1 0 19 + 1055 71 2 S 1 3 0 0 1 F s 4.168 -2 -1 0 20 + 1056 71 2 S 2 3 0 0 2 F s 3.499 -2 -1 0 21 + 1057 71 2 S 3 3 1 -1 1 F py 5.091 -2 -1 0 22 + 1058 71 2 S 4 3 1 0 1 F pz 5.091 -2 -1 0 23 + 1059 71 2 S 5 3 1 1 1 F px 5.091 -2 -1 0 24 + 1060 71 2 S 6 3 1 -1 2 F py 3.819 -2 -1 0 25 + 1061 71 2 S 7 3 1 0 2 F pz 3.819 -2 -1 0 26 + 1062 71 2 S 8 3 1 1 2 F px 3.819 -2 -1 0 27 + 1063 71 2 S 9 3 2 -2 1 T Pdxy 5.091 -2 -1 0 28 + 1064 71 2 S 10 3 2 -1 1 T Pdyz 5.091 -2 -1 0 29 + 1065 71 2 S 11 3 2 0 1 T Pdz2 5.091 -2 -1 0 30 + 1066 71 2 S 12 3 2 1 1 T Pdxz 5.091 -2 -1 0 31 + 1067 71 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -2 -1 0 32 + 1068 72 2 S 1 3 0 0 1 F s 4.168 -2 -1 0 33 + 1069 72 2 S 2 3 0 0 2 F s 3.499 -2 -1 0 34 + 1070 72 2 S 3 3 1 -1 1 F py 5.091 -2 -1 0 35 + 1071 72 2 S 4 3 1 0 1 F pz 5.091 -2 -1 0 36 + 1072 72 2 S 5 3 1 1 1 F px 5.091 -2 -1 0 37 + 1073 72 2 S 6 3 1 -1 2 F py 3.819 -2 -1 0 38 + 1074 72 2 S 7 3 1 0 2 F pz 3.819 -2 -1 0 39 + 1075 72 2 S 8 3 1 1 2 F px 3.819 -2 -1 0 40 + 1076 72 2 S 9 3 2 -2 1 T Pdxy 5.091 -2 -1 0 41 + 1077 72 2 S 10 3 2 -1 1 T Pdyz 5.091 -2 -1 0 42 + 1078 72 2 S 11 3 2 0 1 T Pdz2 5.091 -2 -1 0 43 + 1079 72 2 S 12 3 2 1 1 T Pdxz 5.091 -2 -1 0 44 + 1080 72 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -2 -1 0 45 + 1081 73 1 W 1 5 0 0 1 F s 2.640 -1 -1 0 1 + 1082 73 1 W 2 6 0 0 1 F s 6.178 -1 -1 0 2 + 1083 73 1 W 3 6 0 0 2 F s 5.803 -1 -1 0 3 + 1084 73 1 W 4 5 1 -1 1 F py 3.068 -1 -1 0 4 + 1085 73 1 W 5 5 1 0 1 F pz 3.068 -1 -1 0 5 + 1086 73 1 W 6 5 1 1 1 F px 3.068 -1 -1 0 6 + 1087 73 1 W 7 5 2 -2 1 F dxy 5.058 -1 -1 0 7 + 1088 73 1 W 8 5 2 -1 1 F dyz 5.058 -1 -1 0 8 + 1089 73 1 W 9 5 2 0 1 F dz2 5.058 -1 -1 0 9 + 1090 73 1 W 10 5 2 1 1 F dxz 5.058 -1 -1 0 10 + 1091 73 1 W 11 5 2 2 1 F dx2-y2 5.058 -1 -1 0 11 + 1092 73 1 W 12 5 2 -2 2 F dxy 3.520 -1 -1 0 12 + 1093 73 1 W 13 5 2 -1 2 F dyz 3.520 -1 -1 0 13 + 1094 73 1 W 14 5 2 0 2 F dz2 3.520 -1 -1 0 14 + 1095 73 1 W 15 5 2 1 2 F dxz 3.520 -1 -1 0 15 + 1096 73 1 W 16 5 2 2 2 F dx2-y2 3.520 -1 -1 0 16 + 1097 73 1 W 17 6 1 -1 1 T Ppy 6.178 -1 -1 0 17 + 1098 73 1 W 18 6 1 0 1 T Ppz 6.178 -1 -1 0 18 + 1099 73 1 W 19 6 1 1 1 T Ppx 6.178 -1 -1 0 19 + 1100 74 2 S 1 3 0 0 1 F s 4.168 -1 -1 0 20 + 1101 74 2 S 2 3 0 0 2 F s 3.499 -1 -1 0 21 + 1102 74 2 S 3 3 1 -1 1 F py 5.091 -1 -1 0 22 + 1103 74 2 S 4 3 1 0 1 F pz 5.091 -1 -1 0 23 + 1104 74 2 S 5 3 1 1 1 F px 5.091 -1 -1 0 24 + 1105 74 2 S 6 3 1 -1 2 F py 3.819 -1 -1 0 25 + 1106 74 2 S 7 3 1 0 2 F pz 3.819 -1 -1 0 26 + 1107 74 2 S 8 3 1 1 2 F px 3.819 -1 -1 0 27 + 1108 74 2 S 9 3 2 -2 1 T Pdxy 5.091 -1 -1 0 28 + 1109 74 2 S 10 3 2 -1 1 T Pdyz 5.091 -1 -1 0 29 + 1110 74 2 S 11 3 2 0 1 T Pdz2 5.091 -1 -1 0 30 + 1111 74 2 S 12 3 2 1 1 T Pdxz 5.091 -1 -1 0 31 + 1112 74 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -1 -1 0 32 + 1113 75 2 S 1 3 0 0 1 F s 4.168 -1 -1 0 33 + 1114 75 2 S 2 3 0 0 2 F s 3.499 -1 -1 0 34 + 1115 75 2 S 3 3 1 -1 1 F py 5.091 -1 -1 0 35 + 1116 75 2 S 4 3 1 0 1 F pz 5.091 -1 -1 0 36 + 1117 75 2 S 5 3 1 1 1 F px 5.091 -1 -1 0 37 + 1118 75 2 S 6 3 1 -1 2 F py 3.819 -1 -1 0 38 + 1119 75 2 S 7 3 1 0 2 F pz 3.819 -1 -1 0 39 + 1120 75 2 S 8 3 1 1 2 F px 3.819 -1 -1 0 40 + 1121 75 2 S 9 3 2 -2 1 T Pdxy 5.091 -1 -1 0 41 + 1122 75 2 S 10 3 2 -1 1 T Pdyz 5.091 -1 -1 0 42 + 1123 75 2 S 11 3 2 0 1 T Pdz2 5.091 -1 -1 0 43 + 1124 75 2 S 12 3 2 1 1 T Pdxz 5.091 -1 -1 0 44 + 1125 75 2 S 13 3 2 2 1 T Pdx2-y2 5.091 -1 -1 0 45 + +Column codes: + io = Orbital index in supercell + ia = Atom to which orbital belongs + is = Atomic species index +spec = Atomic species label + iao = Orbital index within atom + n = Principal quantum number + l = Angular mumentum quantum number + m = Magnetic quantum number of (real) orbital: + m<0 => sin(m*phi), m>=0 => cos(m*phi) + z = Zeta index of orbital + p = Is this a polarization orbital? 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memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + +Allocation summary at 2023/06/29 00:10:00.836 -07:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 28 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + +Allocation summary at 2023/06/29 00:10:00.836 -07:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak memory in a node: 0.000000 MB +Max peak memory in a node: 0.000000 MB + +Maximum peak of memory occurred in node: 7 + +Present memory allocation: 0.000000 MB +Maximum memory allocation: 0.000000 MB +Occurred after allocating: +In routine: + +Allocation summary at 2023/06/29 00:10:00.836 -07:00 + +Present memory all nodes : 0.000000 MB +Added peak mem all nodes : 0.000000 MB +Min peak 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-1.5518 -1.5518 -1.5387 -1.5387 2.8335 5.0029 6.6071 + 6.6071 7.0741 8.8610 8.8610 9.8318 11.8710 12.7120 12.7120 12.7349 12.7349 + 17.4156 23.9298 25.0310 25.0310 28.1392 28.1392 31.9691 31.9691 36.9981 37.3733 + 37.3733 47.3216 47.3216 54.4762 75.9407 + 4 + 0.000000 'Gamma' + 0.703686 'K' + 1.055529 'M' + 1.664939 'Gamma' diff --git a/WS2/siesta/LDA/WS2.bib b/WS2/siesta/LDA/WS2.bib new file mode 100644 index 0000000..a2a26d9 --- /dev/null +++ b/WS2/siesta/LDA/WS2.bib @@ -0,0 +1,13 @@ +# This file contains articles we encourage you to cite in case of publishing a paper. +# Each entry corresponds to using a feature that has been enabled via FDF-flags +# and which is based on a development paper as indicated. + +# Primary SIESTA paper +@article{Soler2002, + journal = {{Journal of Physics: Condensed Matter}}, + year = {2002}, + volume = {14}, + issue = {11}, + doi = {10.1088/0953-8984/14/11/302}, +} + diff --git a/WS2/siesta/LDA/WS2.nc b/WS2/siesta/LDA/WS2.nc new file mode 100644 index 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/dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/WS2.save/wfc_h5tonpy.py @@ -0,0 +1,97 @@ +#!/usr/bin/env python +import h5py +from numpy import * +import os +from os.path import exists +from scipy.spatial import KDTree +bohr = 0.529177211 #Angstrom + + +def main(): + ibnd_lst = list(range(1, 20+1)) + ik_lst = list(range(1,36+1)) + savedir = './npy.save' + for ik in ik_lst: + print('Working on ik:',ik) + unkg_blst, miller_ids = h5tonpy(ik, ibnd_lst) + save(savedir+f'/Gvecs_k{ik}.npy', miller_ids) + save(savedir+f'/Unkg_k{ik}.npy', unkg_blst) + return None + + +def h5tonpy(ik, ibnd_lst): + wfc_fn = 'WS2.save/wfc'+str(ik)+'.hdf5'.format(ik) + unkg_set, miller_ids, npol = read_wfc(wfc_fn) + + return unkg_set[ibnd_lst[0]-1:ibnd_lst[-1],:], miller_ids + + + +def read_wfc(fn): + + #Read wfc file + print("Read ",fn) + f = h5py.File(fn) + + gamma_only = f.attrs['gamma_only'] # bool + igwx = f.attrs['igwx'] # int + ik = f.attrs['ik'] # int k-point index + ispin = f.attrs['ispin'] # int + nbnd = f.attrs['nbnd'] # int + ngw = f.attrs['ngw'] # int + npol = f.attrs['npol'] # int + scale_factor = f.attrs['scale_factor'] #float + xk = f.attrs['xk'] # 3 components array in Bohr^-1? + + miller_ids = array(f['MillerIndices']) # (3 x 3) +# savetxt('miller_ids.{0:03d}.txt'.format(ik),miller_ids) + print("\nMiller indices are saved in a text file") + rec_latt = zeros((3,3)) + rec_latt[0,:] = array(f['MillerIndices'].attrs['bg1']) + rec_latt[1,:] = array(f['MillerIndices'].attrs['bg2']) + rec_latt[2,:] = array(f['MillerIndices'].attrs['bg3']) + + #rec_latt = (2*pi/alat)*rec_latt + + + evc = array(f['evc']) + if npol == 2: + print('\nReading non-colinear spinor wavefunction') + unkg_set = read_evc_non_colinear(evc, igwx, nbnd) + else: + unkg_set = read_evc(evc, igwx, nbnd) +# savetxt('unkg.{0:03d}.txt'.format(ik),unkg_set) +# print("\nWavefunctions are saved in a text file") + return unkg_set, miller_ids, npol + + +def read_evc(evc, igwx, nbnd): + + print('converting the wavefunction coefficents to numpy format') + psi_k_set = zeros((nbnd,igwx), dtype=complex64) + for n, row in enumerate(evc): + psi = add(row[::2], 1j*row[1::2]) + psi_k_set[n,:] = psi + + print('converting a wavefunction file is done') + + return psi_k_set + + +def read_evc_non_colinear(evc, igwx, nbnd): + #if npol == 2 the len of array will be doulbed + + print('converting the wavefunction coefficents to numpy format') + psi_k_set = zeros((nbnd,igwx*2), dtype=complex64) + for n, row in enumerate(evc): + psi = add(row[::2], 1j*row[1::2]) + psi_k_set[n,:] = psi + + print('converting a wavefunction file is done') + + return psi_k_set + + + +if __name__=='__main__': + main() diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/WS2.xml b/WS2/LDA_SG15/2.1-wfn/zerocore/WS2.xml new file mode 100644 index 0000000..54fe5dd --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/WS2.xml @@ -0,0 +1,1226 @@ + + + + + QEXSD_21.11.01 + XML file generated by PWSCF + This run was terminated on: 20:40:11 21 Jun 2023 + + + + 72 + 1 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n1, n2, n3 = [18, 18, 135] + rho_g_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False) + rho_r = ifft_g2r(rho_g_FFTbox)[0,:,:,:] + print(rho_r/rho_pp_data) + #vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128) + + #for ibnd in ibnd_lst: + # unkg = unkg_lst[ibnd-1,:] + # unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False) + # unkr = ifft_g2r(unkg_FFTbox) + # #unkg_FFTbox = unkr + # #unkr = unkr[0,:,:,:] + # #unkr *= np.sqrt(Nt) + # temp_grid = np.conjugate(unkr)*vxcr*unkr + # #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox + # print(temp_grid.shape) + # vxc_el = np.sum(temp_grid) + # vxc_diag[ibnd-1] = vxc_el + #const = 1 + #const = 10.8464158868 + ##const = 39758.758151405 + ##const = 2845.5096357348 + #for ibnd in ibnd_lst: + # print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1]) + + #np.savetxt(f'vxc.{ik}.dat',const*vxc_diag) + + return + + + +if __name__=="__main__": + main() diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/fft_mod.py b/WS2/LDA_SG15/2.1-wfn/zerocore/fft_mod.py new file mode 100644 index 0000000..7e02776 --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/fft_mod.py @@ -0,0 +1,151 @@ +import os +import time +import numpy as np +from numpy.fft import fftn, ifftn, ifftshift + +def ifft_g2r(unkg_FFTbox): + """ ifft from G space to R space + + ---Input--- + unkg_FFTbox : cdouble(ispin,N1,N2,N3) + unkg in FFTbox + + --Output-- + unkr_FFTbox : cdouble(ispin,N1,N2,N3) + unkr in FFTbox + """ + # FFTgrid + nspin, n1, n2, n3 = unkg_FFTbox.shape + Nt = n1*n2*n3 + unkr_FFTbox = np.zeros_like(unkg_FFTbox) + start = time.time() + for ispin in range(nspin): + unkr_FFTbox[ispin,:,:,:] = ifftn(unkg_FFTbox[ispin,:,:,:]) + end = time.time() + print(f'\nIFFT time', end-start) + + return unkr_FFTbox + +def put_FFTbox2(unkg, gvecs, FFTgrid, noncolin, savedir='./', savefn=False): + """put unkg(igvec) in a FFTbox of (ispin, ix, iy, iz) + and save it in a npy file. + + ---Input--- + unkg : cdouble(:) + unkg for ik and ibnd + + FFTgrid : int(3) + 3D FFTgrid N1, N2, N3 + + noncolin : bool + True for non-colinear calc. + + savedir : path for save directories + + ---Output--- + unkg_FFTbox : cdouble(nspin,N1,N2,N3) + unkg in FFTbox + for colinear case, nspin = 1 + for non-colinear case, nspin = 2 + + """ + #fn = savedir+f'./Unkg_FFTbox_k{ik}.npy' + + if False: +# if os.path.isfile(fn): + print('Found ', fn) + return np.load(fn) + + else: + if noncolin: + nspin = 2 + else: + nspin = 1 + + N1, N2, N3 = FFTgrid + ngvec = len(gvecs) + + unkg_FFTbox = np.zeros((nspin, N1, N2, N3),dtype=np.cdouble) + h_max, k_max, l_max = N1//2, N2//2, N3//2 + gvecs_shifted = gvecs + np.array([h_max,k_max,l_max]) + # mapping from (h,k,l) to flatten array index in C-ordering + hkl2flat = ( N3 * (N2 * gvecs_shifted[:, 0] + gvecs_shifted[:, 1]) \ + + gvecs_shifted[:, 2]) + + start = time.time() + for ispin in range(nspin): + # First half of unkg for spin-up + # Second half of unkg for spin-dw + igstart = ispin*ngvec + igend = (ispin + 1)*ngvec + unkg_FFTbox[ispin,:,:,:].flat[hkl2flat] = unkg[igstart:igend] + # For numpy.fft unkg(h=0,k=0,l=0) should be the first one + unkg_FFTbox[ispin,:,:,:] = ifftshift(unkg_FFTbox[ispin,:,:,:]) + + end = time.time() + + #Save it for later calculation + #np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox) + print(f'\nFFTBOX time', end-start) + + return unkg_FFTbox + +def put_FFTbox(ik, FFTgrid, savedir='./'): + """put unkg(ibnd,igvec) in a FFTbox of (ibnd, ix, iy, iz) + and save it in a npy file. + + ---Input--- + ik : int + k-point index. starting from 1 + + FFTgrid : int(3) + 3D FFTgrid N1, N2, N3 + + savedir : path for save directories + + noncolin : bool + True for non-colinear calc. + + ---Output--- + unkg_FFTbox : cdouble(nbnd,N1,N2,N3) + unkg in FFTbox + + """ + fn = savedir+f'./Unkg_FFTbox_k{ik}.npy' + + if os.path.isfile(fn): + print('Found ', fn) + return np.load(fn) + + else: + gvecs = np.load(savedir+f'./Gvecs_k{ik}.npy') + unkg = np.load(savedir+f'./Unkg_k{ik}.npy') + N1, N2, N3 = FFTgrid + nbnd = len(unkg) + + unkg_FFTbox = np.zeros((nbnd, N1, N2, N3),dtype=np.cdouble) + + start = time.time() + for igvec, gvec in enumerate(gvecs): + h, k, l = gvec + if h < 0: + h +=N1 + if k < 0: + k +=N2 + if l < 0: + l +=N3 + unkg_FFTbox[:,h,k,l] = unkg[:, igvec] + end = time.time() + + # Save it for later calculation + np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox) + print(f'\nFFTBOX time', end-start) + + return unkg_FFTbox + +if __name__=='__main__': + ik = 1 + FFTgrid = [495, 495, 83] + unkg_FFTbox1 = put_FFTbox(ik, FFTgrid, savedir='../../data/') + unkg_FFTbox2 = put_FFTbox2(ik, FFTgrid, savedir='../../data/') + print(np.allclose(unkg_FFTbox2,unkg_FFTbox1)) diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/kpts.txt b/WS2/LDA_SG15/2.1-wfn/zerocore/kpts.txt new file mode 100644 index 0000000..240e33f --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/kpts.txt @@ -0,0 +1,38 @@ +K_POINTS crystal +36 +0.0000000000 0.0000000000 0.0000000000 1.0 +0.0000000000 0.1666666667 0.0000000000 1.0 +0.0000000000 0.3333333333 0.0000000000 1.0 +0.0000000000 0.5000000000 0.0000000000 1.0 +0.0000000000 0.6666666667 0.0000000000 1.0 +0.0000000000 0.8333333333 0.0000000000 1.0 +0.1666666667 0.0000000000 0.0000000000 1.0 +0.1666666667 0.1666666667 0.0000000000 1.0 +0.1666666667 0.3333333333 0.0000000000 1.0 +0.1666666667 0.5000000000 0.0000000000 1.0 +0.1666666667 0.6666666667 0.0000000000 1.0 +0.1666666667 0.8333333333 0.0000000000 1.0 +0.3333333333 0.0000000000 0.0000000000 1.0 +0.3333333333 0.1666666667 0.0000000000 1.0 +0.3333333333 0.3333333333 0.0000000000 1.0 +0.3333333333 0.5000000000 0.0000000000 1.0 +0.3333333333 0.6666666667 0.0000000000 1.0 +0.3333333333 0.8333333333 0.0000000000 1.0 +0.5000000000 0.0000000000 0.0000000000 1.0 +0.5000000000 0.1666666667 0.0000000000 1.0 +0.5000000000 0.3333333333 0.0000000000 1.0 +0.5000000000 0.5000000000 0.0000000000 1.0 +0.5000000000 0.6666666667 0.0000000000 1.0 +0.5000000000 0.8333333333 0.0000000000 1.0 +0.6666666667 0.0000000000 0.0000000000 1.0 +0.6666666667 0.1666666667 0.0000000000 1.0 +0.6666666667 0.3333333333 0.0000000000 1.0 +0.6666666667 0.5000000000 0.0000000000 1.0 +0.6666666667 0.6666666667 0.0000000000 1.0 +0.6666666667 0.8333333333 0.0000000000 1.0 +0.8333333333 0.0000000000 0.0000000000 1.0 +0.8333333333 0.1666666667 0.0000000000 1.0 +0.8333333333 0.3333333333 0.0000000000 1.0 +0.8333333333 0.5000000000 0.0000000000 1.0 +0.8333333333 0.6666666667 0.0000000000 1.0 +0.8333333333 0.8333333333 0.0000000000 1.0 diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/pw2bgw.in b/WS2/LDA_SG15/2.1-wfn/zerocore/pw2bgw.in new file mode 100644 index 0000000..678bb9c --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/pw2bgw.in @@ -0,0 +1,27 @@ +&input_pw2bgw + prefix = 'WS2' + real_or_complex = 2 + !wfng_flag = .false. + !wfng_file = 'WFN' + !wfng_kgrid = .false. + !wfng_nk1 = 6 + !wfng_nk2 = 6 + !wfng_nk3 = 1 + !wfng_dk1 = 0.0 + !wfng_dk2 = 0.0 + !wfng_dk3 = 0.0 + !rhototg_flag = .true. + !rhototg_file = 'RHOtot' + !rhog_flag = .true. + !rhog_file = 'RHO' + vxc_zero_rho_core = .true. + vxcg_flag = .true. + vxcg_file = 'VXC' + vxc_flag = .true. + vxc_file = 'vxc.dat' + vxc_integral = 'r' + vxc_diag_nmin = 1 + vxc_diag_nmax = 20 + vxc_offdiag_nmin = 1 + vxc_offdiag_nmax = 20 +/ diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/pw2bgw.out b/WS2/LDA_SG15/2.1-wfn/zerocore/pw2bgw.out new file mode 100644 index 0000000..b72afc2 --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/pw2bgw.out @@ -0,0 +1,28 @@ + + Program PW2BGW v.7.1 starts on 9Jun2023 at 20:21:12 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 144 processor cores + Number of MPI processes: 72 + Threads/MPI process: 2 + + MPI processes distributed on 1 nodes + K-points division: npool = 36 + R & G space division: proc/nbgrp/npool/nimage = 2 + 497728 MiB available memory on the printing compute node when the environment starts + + + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + Error in routine PW2BGW (5010): + input_pw2bgw + %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% + + stopping ... diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/read_VXC.py b/WS2/LDA_SG15/2.1-wfn/zerocore/read_VXC.py new file mode 100644 index 0000000..22ed364 --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/read_VXC.py @@ -0,0 +1,27 @@ +import numpy as np +#data = np.loadtxt('./VXC.txt', skiprows=13, dtype=np.complex128) +#print(data) +f = open('./VXC.txt', 'r') +f.readline() +#nsf, ng_g, ntran, cell_symmetry, nat, ecutrho = np.int32(f.readline().split()) +f.readline() +#n1, n2, n3 = no.int32(f.readline().split()) +f.readline() +f.readline() +f.readline() +f.readline() +f.readline() +f.readline() +f.readline() +ng = np.int32(f.readline().split()[0]) +gvec = np.int32(f.readline().split()).reshape((ng,3)) +print(gvec[:5]) +f.readline() +ng = np.int32(f.readline().split()[0]) +data = f.readline().split() +f.close() +data = np.array([np.float64(eval(str)) for str in data]).view(np.complex128).reshape(ng) +print(data[0:5]) +print(data.shape) +np.savetxt('vxc_gvec.txt',gvec) +np.save('vxc_pw2bgw',data) diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/rho_gvec.txt b/WS2/LDA_SG15/2.1-wfn/zerocore/rho_gvec.txt new file mode 100644 index 0000000..2a53ede --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/rho_gvec.txt @@ -0,0 +1,17673 @@ +0.000000000000000000e+00 0.000000000000000000e+00 0.000000000000000000e+00 +0.000000000000000000e+00 0.000000000000000000e+00 -1.000000000000000000e+00 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Unknown Unknown +libpthread-2.17.s 00002AE41C26C573 pthread_spin_lock Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B50D55BD630 Unknown Unknown Unknown +libpthread-2.17.s 00002B50D55BA585 pthread_spin_lock Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B3AE7980630 Unknown Unknown Unknown +libpthread-2.17.s 00002B3AE797D582 pthread_spin_lock Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B9852746630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9853636AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98535BCAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98535A11FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9853581F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B985364A12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9853564AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B9853157924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B98549B7555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AD81D086630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD81DF76AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD81DEFCAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD81DEE11FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD81DEC1F1E Unknown Unknown Unknown 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00002ADB323C812D Unknown Unknown Unknown +libmpi.so.12.0.0 00002ADB322E2AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002ADB31ED5924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002ADB33735555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B8BEE785630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B8BEF675AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B8BEF5FBAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B8BEF5E01FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B8BEF5C0F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B8BEF68912D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B8BEF5A3AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B8BEF196924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B8BF09F6555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B434E9FF630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B434F8EFAD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B434F875AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B434F85A1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B434F83AF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B434F90312D Unknown Unknown Unknown 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00002AC9D1AEFAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AC9D16E2924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AC9D2F42555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B161942F630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B161A31FAD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B161A2A5AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B161A28A1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B161A26AF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B161A33312D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B161A24DAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B1619E40924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B161B6A0555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B338F41A630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B339030AAD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3390290AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B33902751FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3390255F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B339031E12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3390238AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B338FE2B924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B339168B555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B33C99EA630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B33CA8DAAD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B33CA860AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B33CA8451FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B33CA825F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B33CA8EE12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B33CA808AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B33CA3FB924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B33CBC5B555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AFACB989630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFACC879AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFACC7FFAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFACC7E41FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFACC7C4F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFACC88D12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFACC7A7AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AFACC39A924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AFACDBFA555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AF02A9C6630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF02B8B6AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF02B83CAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF02B8211FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF02B801F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF02B8CA12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF02B7E4AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AF02B3D7924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AF02CC37555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B412C365630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B412D255AD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B412D1DBAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B412D1C01FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B412D1A0F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B412D26912D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B412D183AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B412CD76924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B412E5D6555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B42F0BAF630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B42F1A9FAD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B42F1A25AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B42F1A0A1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B42F19EAF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B42F1AB312D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B42F19CDAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B42F15C0924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B42F2E20555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002BA45E73B630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002BA45F62BAD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002BA45F5B1AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002BA45F5961FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002BA45F576F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002BA45F63F12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002BA45F559AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002BA45F14C924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002BA4609AC555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AFFF9BA6630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFFFAA96AC4 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFFFAA1CAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFFFAA011FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFFFA9E1F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFFFAAAA12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AFFFA9C4AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AFFFA5B7924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AFFFBE17555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AD427047630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD427F37AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD427EBDAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD427EA21FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD427E82F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD427F4B12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AD427E65AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AD427A58924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AD4292B8555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B98CD3B8630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98CE2A8AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98CE22EAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98CE2131FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98CE1F3F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98CE2BC12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98CE1D6AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B98CDDC9924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B98CF629555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B2C34B52630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2C35A42AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2C359C8AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2C359AD1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2C3598DF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2C35A5612D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2C35970AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B2C35563924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B2C36DC3555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B09EDA99630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B09EE989AD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B09EE90FAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B09EE8F41FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B09EE8D4F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B09EE99D12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B09EE8B7AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B09EE4AA924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B09EFD0A555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B0CB0855630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0CB1745AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0CB16CBAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0CB16B01FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0CB1690F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0CB175912D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0CB1673AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B0CB1266924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B0CB2AC6555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002ACDE6F21630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002ACDE7E11AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002ACDE7D97AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002ACDE7D7C1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002ACDE7D5CF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002ACDE7E2512D Unknown Unknown Unknown +libmpi.so.12.0.0 00002ACDE7D3FAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002ACDE7932924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002ACDE9192555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B60E75FB630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B60E84EBAD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B60E8471AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B60E84561FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B60E8436F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B60E84FF12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B60E8419AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B60E800C924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B60E986C555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B9F29CE7630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9F2ABD7AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9F2AB5DAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9F2AB421FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9F2AB22F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9F2ABEB12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B9F2AB05AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B9F2A6F8924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B9F2BF58555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B98C8659630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98C9549AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98C94CFAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98C94B41FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98C9494F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98C955D12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B98C9477AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B98C906A924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B98CA8CA555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AAF5B264630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AAF5C154AD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AAF5C0DAAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AAF5C0BF1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AAF5C09FF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AAF5C16812D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AAF5C082AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AAF5BC75924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AAF5D4D5555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AC3EF5E6630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC3F04D6AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC3F045CAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC3F04411FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC3F0421F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC3F04EA12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC3F0404AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AC3EFFF7924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AC3F1857555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B6746713630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B6747603AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B6747589AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B674756E1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B674754EF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B674761712D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B6747531AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B6747124924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B6748984555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B7AD0985630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B7AD1875AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B7AD17FBAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B7AD17E01FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B7AD17C0F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B7AD188912D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B7AD17A3AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B7AD1396924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B7AD2BF6555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AF3B50E4630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF3B5FD4AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF3B5F5AAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF3B5F3F1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF3B5F1FF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF3B5FE812D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF3B5F02AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AF3B5AF5924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AF3B7355555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B1959A8C630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B195A97CACE Unknown Unknown Unknown +libmpi.so.12.0.0 00002B195A902AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B195A8E71FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B195A8C7F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B195A99012D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B195A8AAAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B195A49D924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B195BCFD555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B2E049A6630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2E05896AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2E0581CAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2E058011FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2E057E1F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2E058AA12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B2E057C4AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B2E053B7924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B2E06C17555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B241AD63630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B241BC53AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B241BBD9AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B241BBBE1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B241BB9EF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B241BC6712D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B241BB81AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B241B774924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B241CFD4555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B085697F630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B085786FAD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B08577F5AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B08577DA1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B08577BAF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B085788312D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B085779DAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B0857390924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B0858BF0555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B0F0C2E1630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0F0D1D1AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0F0D157AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0F0D13C1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0F0D11CF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0F0D1E512D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0F0D0FFAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B0F0CCF2924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B0F0E552555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AF96B302630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF96C1F2AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF96C178AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF96C15D1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF96C13DF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF96C20612D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF96C120AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AF96BD13924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AF96D573555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B607CDC6630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B607DCB6AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B607DC3CAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B607DC211FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B607DC01F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B607DCCA12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B607DBE4AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B607D7D7924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B607F037555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AC881164630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC882054AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC881FDAAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC881FBF1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC881F9FF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC88206812D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AC881F82AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AC881B75924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AC8833D5555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B5DA32FE630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B5DA41EEAD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B5DA4174AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B5DA41591FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B5DA4139F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B5DA420212D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B5DA411CAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B5DA3D0F924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B5DA556F555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B207A51E630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B207B40EAD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B207B394AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B207B3791FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B207B359F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B207B42212D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B207B33CAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B207AF2F924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B207C78F555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B569A8BC630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B569B7ACAD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B569B732AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B569B7171FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B569B6F7F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B569B7C012D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B569B6DAAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B569B2CD924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B569CB2D555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B22C1979630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22C2869AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22C27EFAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22C27D41FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22C27B4F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22C287D12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22C2797AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B22C238A924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B22C3BEA555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B0489246630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B048A136AD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B048A0BCAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B048A0A11FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B048A081F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B048A14A12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B048A064AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B0489C57924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B048B4B7555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B0B6CE55630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0B6DD45AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0B6DCCBAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0B6DCB01FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0B6DC90F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0B6DD5912D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B0B6DC73AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B0B6D866924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B0B6F0C6555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AE68030E630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AE6811FEAD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AE681184AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AE6811691FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AE681149F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AE68121212D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AE68112CAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AE680D1F924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AE68257F555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AB12817D630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB12906DAD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB128FF3AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB128FD81FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB128FB8F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB12908112D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB128F9BAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AB128B8E924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AB12A3EE555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AB0D2322630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB0D3212AD5 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB0D3198AEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB0D317D1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB0D315DF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB0D322612D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB0D3140AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AB0D2D33924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AB0D4593555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B22A3189630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22A4079AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22A3FFFAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22A3FE41FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22A3FC4F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22A408D12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B22A3FA7AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B22A3B9A924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B22A53FA555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002AB81A3C2630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB81B2B2AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002AB81B238AEC Unknown Unknown Unknown 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00002B16D12FB1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B16D12DBF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B16D13A412D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B16D12BEAD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B16D0EB1924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B16D2711555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002ABFBE8A4630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002ABFBF794AD0 Unknown Unknown Unknown +libmpi.so.12.0.0 00002ABFBF71AAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002ABFBF6FF1FC Unknown 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00002AF625846F1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF62590F12D Unknown Unknown Unknown +libmpi.so.12.0.0 00002AF625829AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002AF62541C924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002AF626C7C555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +forrtl: error (69): process interrupted (SIGINT) +Image PC Routine Line Source +pw.x 00000000015DD0FB Unknown Unknown Unknown +libpthread-2.17.s 00002B3C265A4630 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C278C5F63 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C278E448D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C2743605F Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C27497887 Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C27494B2D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C2741AAEC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C273FF1FC Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C273DFF1E Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C274A812D Unknown Unknown Unknown +libmpi.so.12.0.0 00002B3C273C2AD9 MPI_Bcast Unknown Unknown +libmpifort.so.12. 00002B3C26FB5924 pmpi_bcast Unknown Unknown +pw.x 0000000000EA97DD mp_mp_mp_count_no 2869 mp.f90 +pw.x 0000000000AC9A4A mp_world_mp_mp_wo 84 mp_world.f90 +pw.x 0000000000AC9546 mp_global_mp_mp_s 71 mp_global.f90 +pw.x 000000000040EE00 MAIN__ 58 pwscf.f90 +pw.x 000000000040ED92 Unknown Unknown Unknown +libc-2.17.so 00002B3C28815555 __libc_start_main Unknown Unknown +pw.x 000000000040ECA9 Unknown Unknown Unknown +TACC: MPI job exited with code: 1 +TACC: Shutdown complete. 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+-4.000000000000000000e+00 4.000000000000000000e+00 2.200000000000000000e+01 +4.000000000000000000e+00 -4.000000000000000000e+00 -2.200000000000000000e+01 +4.000000000000000000e+00 -4.000000000000000000e+00 2.200000000000000000e+01 +4.000000000000000000e+00 8.000000000000000000e+00 -2.200000000000000000e+01 +4.000000000000000000e+00 8.000000000000000000e+00 2.200000000000000000e+01 +8.000000000000000000e+00 4.000000000000000000e+00 -2.200000000000000000e+01 +8.000000000000000000e+00 4.000000000000000000e+00 2.200000000000000000e+01 diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/wfc_h5tonpy.py b/WS2/LDA_SG15/2.1-wfn/zerocore/wfc_h5tonpy.py new file mode 100644 index 0000000..3545767 --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/wfc_h5tonpy.py @@ -0,0 +1,97 @@ +#!/usr/bin/env python +import h5py +from numpy import * +import os +from os.path import exists +from scipy.spatial import KDTree +bohr = 0.529177211 #Angstrom + + +def main(): + ibnd_lst = list(range(1, 20+1)) + ik_lst = list(range(1,36+1)) + savedir = './npy.save' + for ik in ik_lst: + print('Working on ik:',ik) + unkg_blst, miller_ids = h5tonpy(ik, ibnd_lst) + save(savedir+f'/Gvecs_k{ik}.npy', miller_ids) + save(savedir+f'/Unkg_k{ik}.npy', unkg_blst) + return None + + +def h5tonpy(ik, ibnd_lst): + wfc_fn = 'WS2.save/wfc'+str(ik)+'.hdf5'.format(ik) + unkg_set, miller_ids, npol = read_wfc(wfc_fn) + + return unkg_set[ibnd_lst[0]-1:ibnd_lst[-1],:], miller_ids + + + +def read_wfc(fn): + + #Read wfc file + print("Read ",fn) + f = h5py.File(fn) + + gamma_only = f.attrs['gamma_only'] # bool + igwx = f.attrs['igwx'] # int + ik = f.attrs['ik'] # int k-point index + ispin = f.attrs['ispin'] # int + nbnd = f.attrs['nbnd'] # int + ngw = f.attrs['ngw'] # int + npol = f.attrs['npol'] # int + scale_factor = f.attrs['scale_factor'] #float + xk = f.attrs['xk'] # 3 components array in Bohr^-1? + + miller_ids = array(f['MillerIndices']) # (3 x 3) +# savetxt('miller_ids.{0:03d}.txt'.format(ik),miller_ids) + print("\nMiller indices are saved in a text file") + rec_latt = zeros((3,3)) + rec_latt[0,:] = array(f['MillerIndices'].attrs['bg1']) + rec_latt[1,:] = array(f['MillerIndices'].attrs['bg2']) + rec_latt[2,:] = array(f['MillerIndices'].attrs['bg3']) + + #rec_latt = (2*pi/alat)*rec_latt + + + evc = array(f['evc']) + if npol == 2: + print('\nReading non-colinear spinor wavefunction') + unkg_set = read_evc_non_colinear(evc, igwx, nbnd) + else: + unkg_set = read_evc(evc, igwx, nbnd) +# savetxt('unkg.{0:03d}.txt'.format(ik),unkg_set) +# print("\nWavefunctions are saved in a text file") + return unkg_set, miller_ids, npol + + +def read_evc(evc, igwx, nbnd): + + print('converting the wavefunction coefficents to numpy format') + psi_k_set = zeros((nbnd,igwx), dtype=complex64) + for n, row in enumerate(evc): + psi = add(row[::2], 1j*row[1::2]) + psi_k_set[n,:] = psi + + print('converting a wavefunction file is done') + + return psi_k_set + + +def read_evc_non_colinear(evc, igwx, nbnd): + #if npol == 2 the len of array will be doulbed + + print('converting the wavefunction coefficents to numpy format') + psi_k_set = zeros((nbnd,igwx*2), dtype=complex64) + for n, row in enumerate(evc): + psi = add(row[::2], 1j*row[1::2]) + psi_k_set[n,:] = psi + + print('converting a wavefunction file is done') + + return psi_k_set + + + +if __name__=='__main__': + main() diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/wfn.in b/WS2/LDA_SG15/2.1-wfn/zerocore/wfn.in new file mode 100644 index 0000000..d7f0957 --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/wfn.in @@ -0,0 +1,81 @@ +&control + prefix = 'WS2' + pseudo_dir = '/global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/' + !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pbe_standard_upf/' + !pseudo_dir = '/global/u2/w/wkim94/pseudo/pseudodojo/nc-sr-04_pw_standard_upf/' + calculation = 'bands' + verbosity = 'high' +/ +&system + ecutwfc = 20.0 +! A = 3.290 + ibrav = 0 + nat = 3 + ntyp = 2 +! lspinorb = .true. +! noncolin = .true. + nosym = .true. + noinv = .true. + nbnd = 20 + input_dft='XC-001L-012L' +/ +&electrons + electron_maxstep = 100 + conv_thr = 1e-06 + mixing_mode = 'plain' + mixing_beta = 0.3 + mixing_ndim = 8 + diagonalization = 'david' + diago_david_ndim = 4 + diago_full_acc = .true. +/ +CELL_PARAMETERS {angstrom} +3.1500000000000 0.000000000000 0.00 +1.575000000000 2.7279800219 0.00 +0.000000000000 0.000000000000 25.0 +ATOMIC_SPECIES + W 183.84 'W_ONCV_PBE-1.2.upf' + S 78.96 'S_ONCV_PBE-1.2.upf' +ATOMIC_POSITIONS crystal + W 0.33333333333333 0.33333333333333 0.5000000000 + S 0.66666666666667 0.66666666666667 0.4360000000 + S 0.66666666666667 0.66666666666667 0.5640000000 + +K_POINTS crystal +36 +0.0000000000 0.0000000000 0.0000000000 1.0 +0.0000000000 0.1666666667 0.0000000000 1.0 +0.0000000000 0.3333333333 0.0000000000 1.0 +0.0000000000 0.5000000000 0.0000000000 1.0 +0.0000000000 0.6666666667 0.0000000000 1.0 +0.0000000000 0.8333333333 0.0000000000 1.0 +0.1666666667 0.0000000000 0.0000000000 1.0 +0.1666666667 0.1666666667 0.0000000000 1.0 +0.1666666667 0.3333333333 0.0000000000 1.0 +0.1666666667 0.5000000000 0.0000000000 1.0 +0.1666666667 0.6666666667 0.0000000000 1.0 +0.1666666667 0.8333333333 0.0000000000 1.0 +0.3333333333 0.0000000000 0.0000000000 1.0 +0.3333333333 0.1666666667 0.0000000000 1.0 +0.3333333333 0.3333333333 0.0000000000 1.0 +0.3333333333 0.5000000000 0.0000000000 1.0 +0.3333333333 0.6666666667 0.0000000000 1.0 +0.3333333333 0.8333333333 0.0000000000 1.0 +0.5000000000 0.0000000000 0.0000000000 1.0 +0.5000000000 0.1666666667 0.0000000000 1.0 +0.5000000000 0.3333333333 0.0000000000 1.0 +0.5000000000 0.5000000000 0.0000000000 1.0 +0.5000000000 0.6666666667 0.0000000000 1.0 +0.5000000000 0.8333333333 0.0000000000 1.0 +0.6666666667 0.0000000000 0.0000000000 1.0 +0.6666666667 0.1666666667 0.0000000000 1.0 +0.6666666667 0.3333333333 0.0000000000 1.0 +0.6666666667 0.5000000000 0.0000000000 1.0 +0.6666666667 0.6666666667 0.0000000000 1.0 +0.6666666667 0.8333333333 0.0000000000 1.0 +0.8333333333 0.0000000000 0.0000000000 1.0 +0.8333333333 0.1666666667 0.0000000000 1.0 +0.8333333333 0.3333333333 0.0000000000 1.0 +0.8333333333 0.5000000000 0.0000000000 1.0 +0.8333333333 0.6666666667 0.0000000000 1.0 +0.8333333333 0.8333333333 0.0000000000 1.0 diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/wfn.out b/WS2/LDA_SG15/2.1-wfn/zerocore/wfn.out new file mode 100644 index 0000000..e8007e1 --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/wfn.out @@ -0,0 +1,615 @@ + + Program PWSCF v.7.1 starts on 21Jun2023 at 20:40:10 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI & OpenMP), running on 144 processor cores + Number of MPI processes: 72 + Threads/MPI process: 2 + + MPI processes distributed on 1 nodes + 483703 MiB available memory on the printing compute node when the environment starts + + Reading input from wfn.in + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + Atomic positions and unit cell read from directory: + ./WS2.save/ + Atomic positions from file used, from input discarded + + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= XC-001L-012L + ( 1 12 0 0 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + K-points division: npool = 36 + R & G space division: proc/nbgrp/npool/nimage = 2 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 99 99 36 8831 8831 2002 + Max 100 100 37 8842 8842 2017 + Sum 199 199 73 17673 17673 4019 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 5.9526 a.u. + unit-cell volume = 1449.7341 (a.u.)^3 + number of atoms/cell = 3 + number of atomic types = 2 + number of electrons = 40.00 + number of Kohn-Sham states= 20 + kinetic-energy cutoff = 20.0000 Ry + charge density cutoff = 80.0000 Ry + Exchange-correlation= XC-001L-012L + ( 1 12 0 0 0 0 0) + + celldm(1)= 5.952637 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 1.000000 0.000000 0.000000 ) + a(2) = ( 0.500000 0.866025 0.000000 ) + a(3) = ( 0.000000 0.000000 7.936508 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( 1.000000 -0.577350 0.000000 ) + b(2) = ( 0.000000 1.154701 0.000000 ) + b(3) = ( 0.000000 0.000000 0.126000 ) + + + PseudoPot. # 1 for W read from file: + /global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/W_ONCV_PBE-1.2.upf + MD5 check sum: b6096f31a98cdd82a46cfdcd1f902baf + Pseudo is Norm-conserving, Zval = 28.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 602 points, 8 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + l(5) = 2 + l(6) = 2 + l(7) = 3 + l(8) = 3 + + PseudoPot. # 2 for S read from file: + /global/u2/w/wkim94/pseudo/sg15_oncv_upf_2020-02-06/S_ONCV_PBE-1.2.upf + MD5 check sum: f9d020296ee6110346977bfd66d424f6 + Pseudo is Norm-conserving, Zval = 6.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 602 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + W 28.00 183.84000 W ( 1.00) + S 6.00 78.96000 S ( 1.00) + + No symmetry found + + + s frac. trans. + + isym = 1 identity + + cryst. s( 1) = ( 1 0 0 ) + ( 0 1 0 ) + ( 0 0 1 ) + + cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) + ( 0.0000000 1.0000000 0.0000000 ) + ( 0.0000000 0.0000000 1.0000000 ) + + + Cartesian axes + + site n. atom positions (alat units) + 1 W tau( 1) = ( 0.5000000 0.2886751 3.9682540 ) + 2 S tau( 2) = ( 1.0000000 0.5773503 3.4603175 ) + 3 S tau( 3) = ( 1.0000000 0.5773503 4.4761905 ) + + Crystallographic axes + + site n. atom positions (cryst. coord.) + 1 W tau( 1) = ( 0.3333333 0.3333333 0.5000000 ) + 2 S tau( 2) = ( 0.6666667 0.6666667 0.4360000 ) + 3 S tau( 3) = ( 0.6666667 0.6666667 0.5640000 ) + + number of k points= 36 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556 + k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556 + k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556 + k( 4) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0555556 + k( 5) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0555556 + k( 6) = ( 0.0000000 0.9622504 0.0000000), wk = 0.0555556 + k( 7) = ( 0.1666667 -0.0962250 0.0000000), wk = 0.0555556 + k( 8) = ( 0.1666667 0.0962250 0.0000000), wk = 0.0555556 + k( 9) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556 + k( 10) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556 + k( 11) = ( 0.1666667 0.6735753 0.0000000), wk = 0.0555556 + k( 12) = ( 0.1666667 0.8660254 0.0000000), wk = 0.0555556 + k( 13) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.0555556 + k( 14) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 + k( 15) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0555556 + k( 16) = ( 0.3333333 0.3849002 0.0000000), wk = 0.0555556 + k( 17) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556 + k( 18) = ( 0.3333333 0.7698004 0.0000000), wk = 0.0555556 + k( 19) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0555556 + k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556 + k( 21) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556 + k( 22) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0555556 + k( 23) = ( 0.5000000 0.4811252 0.0000000), wk = 0.0555556 + k( 24) = ( 0.5000000 0.6735753 0.0000000), wk = 0.0555556 + k( 25) = ( 0.6666667 -0.3849002 0.0000000), wk = 0.0555556 + k( 26) = ( 0.6666667 -0.1924501 0.0000000), wk = 0.0555556 + k( 27) = ( 0.6666667 -0.0000000 0.0000000), wk = 0.0555556 + k( 28) = ( 0.6666667 0.1924501 0.0000000), wk = 0.0555556 + k( 29) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0555556 + k( 30) = ( 0.6666667 0.5773503 0.0000000), wk = 0.0555556 + k( 31) = ( 0.8333333 -0.4811252 0.0000000), wk = 0.0555556 + k( 32) = ( 0.8333333 -0.2886751 0.0000000), wk = 0.0555556 + k( 33) = ( 0.8333333 -0.0962250 0.0000000), wk = 0.0555556 + k( 34) = ( 0.8333333 0.0962250 0.0000000), wk = 0.0555556 + k( 35) = ( 0.8333333 0.2886751 0.0000000), wk = 0.0555556 + k( 36) = ( 0.8333333 0.4811252 0.0000000), wk = 0.0555556 + + cryst. coord. + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0555556 + k( 2) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 + k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 + k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0555556 + k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556 + k( 6) = ( 0.0000000 0.8333333 0.0000000), wk = 0.0555556 + k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0555556 + k( 8) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 + k( 9) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 + k( 10) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0555556 + k( 11) = ( 0.1666667 0.6666667 0.0000000), wk = 0.0555556 + k( 12) = ( 0.1666667 0.8333333 0.0000000), wk = 0.0555556 + k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 + k( 14) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0555556 + k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 + k( 16) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0555556 + k( 17) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0555556 + k( 18) = ( 0.3333333 0.8333333 0.0000000), wk = 0.0555556 + k( 19) = ( 0.5000000 -0.0000000 0.0000000), wk = 0.0555556 + k( 20) = ( 0.5000000 0.1666667 0.0000000), wk = 0.0555556 + k( 21) = ( 0.5000000 0.3333333 0.0000000), wk = 0.0555556 + k( 22) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0555556 + k( 23) = ( 0.5000000 0.6666667 0.0000000), wk = 0.0555556 + k( 24) = ( 0.5000000 0.8333333 0.0000000), wk = 0.0555556 + k( 25) = ( 0.6666667 -0.0000000 0.0000000), wk = 0.0555556 + k( 26) = ( 0.6666667 0.1666667 0.0000000), wk = 0.0555556 + k( 27) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0555556 + k( 28) = ( 0.6666667 0.5000000 0.0000000), wk = 0.0555556 + k( 29) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0555556 + k( 30) = ( 0.6666667 0.8333333 0.0000000), wk = 0.0555556 + k( 31) = ( 0.8333333 0.0000000 0.0000000), wk = 0.0555556 + k( 32) = ( 0.8333333 0.1666667 0.0000000), wk = 0.0555556 + k( 33) = ( 0.8333333 0.3333333 0.0000000), wk = 0.0555556 + k( 34) = ( 0.8333333 0.5000000 0.0000000), wk = 0.0555556 + k( 35) = ( 0.8333333 0.6666667 0.0000000), wk = 0.0555556 + k( 36) = ( 0.8333333 0.8333333 0.0000000), wk = 0.0555556 + + Dense grid: 17673 G-vectors FFT dimensions: ( 18, 18, 135) + + Dynamical RAM for wfc: 0.33 MB + + Dynamical RAM for wfc (w. buffer): 0.33 MB + + Dynamical RAM for str. fact: 0.27 MB + + Dynamical RAM for local pot: 0.00 MB + + Dynamical RAM for nlocal pot: 0.80 MB + + Dynamical RAM for qrad: 3.45 MB + + Dynamical RAM for rho,v,vnew: 0.91 MB + + Dynamical RAM for G-vectors: 0.57 MB + + Dynamical RAM for h,s,v(r/c): 0.29 MB + + Dynamical RAM for : 0.01 MB + + Dynamical RAM for psi: 1.34 MB + + Dynamical RAM for hpsi: 1.34 MB + + Dynamical RAM for wfcinit/wfcrot: 0.68 MB + + Estimated static dynamical RAM per process > 7.58 MB + + Estimated max dynamical RAM per process > 10.57 MB + + Estimated total dynamical RAM > 760.72 MB + + WARNING: libxc functional with ID 12 depends + on external parameters: check the user_guide of + QE if you need to modify them or to check their + default values. + + The potential is recalculated from file : + ./WS2.save/charge-density + + Starting wfcs are random + + Band Structure Calculation + Davidson diagonalization with overlap + + Computing kpt #: 1 of 1 on this pool + total cpu time spent up to now is 0.8 secs + + ethr = 2.50E-09, avg # of iterations = 24.3 + + total cpu time spent up to now is 0.8 secs + + End of band structure calculation + + k = 0.0000 0.0000 0.0000 ( 2245 PWs) bands (ev): + + -86.1828 -47.8660 -47.7546 -47.7546 -21.1558 -20.8986 -20.8986 -20.2182 + -19.7861 -19.7861 -19.4467 -15.5637 -14.4611 -7.2503 -4.3072 -4.3072 + -3.4065 -3.2703 -3.2703 -2.4371 + + k = 0.0000 0.1925 0.0000 ( 2193 PWs) bands (ev): + + -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241 + -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943 + -3.8162 -3.7639 -2.6560 -2.5630 + + k = 0.0000 0.3849 0.0000 ( 2186 PWs) bands (ev): + + -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417 + -19.5446 -19.5117 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206 + -4.5527 -3.3524 -2.9817 -2.8229 + + k = 0.0000 0.5774 0.0000 ( 2208 PWs) bands (ev): + + -86.1507 -47.9446 -47.8403 -47.7933 -21.0579 -20.9403 -20.4912 -20.2734 + -20.1158 -19.8735 -19.6616 -13.5857 -13.3670 -7.4850 -6.5337 -5.7512 + -4.8720 -3.7241 -2.4678 -2.2918 + + k = 0.0000 0.7698 0.0000 ( 2186 PWs) bands (ev): + + -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417 + -19.5446 -19.5117 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206 + -4.5527 -3.3524 -2.9817 -2.8229 + + k = 0.0000 0.9623 0.0000 ( 2193 PWs) bands (ev): + + -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241 + -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943 + -3.8162 -3.7639 -2.6560 -2.5630 + + k = 0.1667-0.0962 0.0000 ( 2193 PWs) bands (ev): + + -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241 + -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943 + -3.8162 -3.7639 -2.6560 -2.5630 + + k = 0.1667 0.0962 0.0000 ( 2193 PWs) bands (ev): + + -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241 + -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943 + -3.8162 -3.7639 -2.6560 -2.5630 + + k = 0.1667 0.2887 0.0000 ( 2186 PWs) bands (ev): + + -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741 + -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649 + -4.9551 -3.5425 -2.8239 -2.6996 + + k = 0.1667 0.4811 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6365 -20.2014 -20.1096 -19.9749 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.1667 0.6736 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6365 -20.2014 -20.1096 -19.9750 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.1667 0.8660 0.0000 ( 2186 PWs) bands (ev): + + -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741 + -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649 + -4.9551 -3.5425 -2.8239 -2.6996 + + k = 0.3333-0.1925 0.0000 ( 2186 PWs) bands (ev): + + -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417 + -19.5445 -19.5118 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206 + -4.5527 -3.3524 -2.9817 -2.8229 + + k = 0.3333 0.0000 0.0000 ( 2186 PWs) bands (ev): + + -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741 + -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649 + -4.9551 -3.5425 -2.8239 -2.6996 + + k = 0.3333 0.1925 0.0000 ( 2186 PWs) bands (ev): + + -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417 + -19.5445 -19.5118 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206 + -4.5527 -3.3524 -2.9817 -2.8229 + + k = 0.3333 0.3849 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.3333 0.5774 0.0000 ( 2196 PWs) bands (ev): + + -86.1459 -47.8825 -47.8715 -47.8287 -21.2199 -20.1267 -20.0969 -20.0076 + -19.9922 -19.9674 -19.8670 -13.2795 -13.1639 -7.0367 -6.4170 -5.5399 + -5.1576 -4.6176 -4.0560 -2.0650 + + k = 0.3333 0.7698 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.5000-0.2887 0.0000 ( 2208 PWs) bands (ev): + + -86.1507 -47.9446 -47.8403 -47.7933 -21.0579 -20.9403 -20.4912 -20.2734 + -20.1158 -19.8735 -19.6616 -13.5857 -13.3670 -7.4850 -6.5337 -5.7512 + -4.8720 -3.7241 -2.4678 -2.2918 + + k = 0.5000-0.0962 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5369 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.5000 0.0962 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9750 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.5000 0.2887 0.0000 ( 2208 PWs) bands (ev): + + -86.1507 -47.9446 -47.8403 -47.7933 -21.0579 -20.9403 -20.4912 -20.2734 + -20.1158 -19.8735 -19.6616 -13.5857 -13.3670 -7.4850 -6.5337 -5.7512 + -4.8720 -3.7241 -2.4678 -2.2918 + + k = 0.5000 0.4811 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9750 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.5000 0.6736 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5369 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.6667-0.3849 0.0000 ( 2186 PWs) bands (ev): + + -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417 + -19.5445 -19.5118 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206 + -4.5527 -3.3524 -2.9817 -2.8229 + + k = 0.6667-0.1925 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.6667-0.0000 0.0000 ( 2196 PWs) bands (ev): + + -86.1459 -47.8825 -47.8715 -47.8287 -21.2199 -20.1267 -20.0969 -20.0076 + -19.9922 -19.9674 -19.8670 -13.2795 -13.1639 -7.0367 -6.4170 -5.5399 + -5.1576 -4.6176 -4.0560 -2.0650 + + k = 0.6667 0.1925 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6364 -20.2014 -20.1096 -19.9749 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.6667 0.3849 0.0000 ( 2186 PWs) bands (ev): + + -86.1323 -47.8700 -47.8402 -47.7697 -20.3001 -20.1668 -20.1485 -19.9417 + -19.5445 -19.5118 -19.4218 -14.2098 -13.6859 -6.7898 -5.8663 -5.5206 + -4.5527 -3.3524 -2.9817 -2.8229 + + k = 0.6667 0.5774 0.0000 ( 2186 PWs) bands (ev): + + -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741 + -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649 + -4.9551 -3.5425 -2.8239 -2.6996 + + k = 0.8333-0.4811 0.0000 ( 2193 PWs) bands (ev): + + -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241 + -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943 + -3.8162 -3.7639 -2.6560 -2.5630 + + k = 0.8333-0.2887 0.0000 ( 2186 PWs) bands (ev): + + -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741 + -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649 + -4.9551 -3.5425 -2.8239 -2.6996 + + k = 0.8333-0.0962 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6365 -20.2014 -20.1096 -19.9750 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.8333 0.0962 0.0000 ( 2187 PWs) bands (ev): + + -86.1335 -47.9090 -47.8285 -47.7953 -20.6365 -20.2014 -20.1096 -19.9749 + -19.9159 -19.5092 -19.2075 -13.6062 -13.3613 -6.9686 -6.5368 -5.4674 + -4.9678 -3.8833 -3.5242 -2.3617 + + k = 0.8333 0.2887 0.0000 ( 2186 PWs) bands (ev): + + -86.1330 -47.8456 -47.8405 -47.7635 -20.4346 -19.9601 -19.9408 -19.6741 + -19.5897 -19.5377 -19.3886 -14.4813 -13.8385 -6.4334 -5.4126 -5.2649 + -4.9551 -3.5425 -2.8239 -2.6996 + + k = 0.8333 0.4811 0.0000 ( 2193 PWs) bands (ev): + + -86.1381 -47.8487 -47.7759 -47.7387 -20.1254 -19.9241 -19.7856 -19.7241 + -19.6438 -19.3008 -19.2409 -15.1759 -14.2100 -6.7842 -4.9019 -4.5943 + -3.8162 -3.7639 -2.6560 -2.5630 + + Writing all to output data dir ./WS2.save/ + + init_run : 0.19s CPU 0.19s WALL ( 1 calls) + electrons : 0.82s CPU 0.47s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + wfcinit:wfcr : 0.04s CPU 0.02s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.17s CPU 0.17s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.82s CPU 0.47s WALL ( 1 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) + v_h : 0.00s CPU 0.00s WALL ( 1 calls) + v_xc : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 1 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 1 calls) + cegterg : 0.75s CPU 0.40s WALL ( 2 calls) + + Called by sum_band: + + Called by *egterg: + cdiaghg : 0.05s CPU 0.03s WALL ( 25 calls) + cegterg:over : 0.11s CPU 0.06s WALL ( 24 calls) + cegterg:upda : 0.05s CPU 0.03s WALL ( 24 calls) + cegterg:last : 0.04s CPU 0.03s WALL ( 7 calls) + h_psi : 0.53s CPU 0.27s WALL ( 27 calls) + g_psi : 0.00s CPU 0.00s WALL ( 24 calls) + + Called by h_psi: + h_psi:calbec : 0.06s CPU 0.03s WALL ( 27 calls) + vloc_psi : 0.38s CPU 0.20s WALL ( 27 calls) + add_vuspsi : 0.08s CPU 0.03s WALL ( 27 calls) + + General routines + calbec : 0.06s CPU 0.03s WALL ( 27 calls) + fft : 0.15s CPU 0.15s WALL ( 3 calls) + fftw : 0.36s CPU 0.19s WALL ( 796 calls) + davcio : 0.00s CPU 0.00s WALL ( 2 calls) + + Parallel routines + + PWSCF : 1.13s CPU 0.85s WALL + + + This run was terminated on: 20:40:11 21Jun2023 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL +Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/write_kpt_sc.py b/WS2/LDA_SG15/2.1-wfn/zerocore/write_kpt_sc.py new file mode 100644 index 0000000..20d08bc --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/write_kpt_sc.py @@ -0,0 +1,28 @@ +from matplotlib import pyplot as plt +import numpy as np +#from plot_point import plot_kpts_sc + +def write_kpts_sc(fn=None, grid_spec=None): + fn = 'kpts.txt' + grid_spec = [6, 6, 1] + nkpts = int(grid_spec[0]*grid_spec[1]*grid_spec[2]) + + kpt_sc = np.zeros((nkpts,3)) + kx_points = np.linspace(0, 1, endpoint=False, num=grid_spec[0]) + ky_points = np.linspace(0, 1, endpoint=False, num=grid_spec[1]) + kz_points = np.linspace(0, 1, endpoint=False, num=grid_spec[2]) + + f = open(fn,'w') + f.write('K_POINTS crystal\n') + f.write('{0:d}\n'.format(nkpts)) + + for ikx, kx in enumerate(kx_points): + for iky, ky in enumerate(ky_points): + for ikz, kz in enumerate(kz_points): + kpt_sc[ikx+iky+ikz,:] = np.array([kx,ky,kz]) + f.write('{0:1.10f} {1:1.10f} {2:1.10f} 1.0\n'.format(kx, ky, kz)) + f.close() + + return kpt_sc + +write_kpts_sc() diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/write_kuc_map_txt.py b/WS2/LDA_SG15/2.1-wfn/zerocore/write_kuc_map_txt.py new file mode 100644 index 0000000..eb0780a --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/write_kuc_map_txt.py @@ -0,0 +1,61 @@ +import numpy as np + +def main(): + _, A_uc, _, _, _, _, = read_inp('./bfold.inp') + B_uc = np.linalg.inv(A_uc) + B_uc = np.transpose(B_uc) + kuc_map_crys = np.load('./kuc_map_crys.npy') + + fn = 'kuc_map_crys.txt' + f = open(fn, 'w') + for mapping in kuc_map_crys: + for kp in mapping: + f.write(f'{kp[0]:1.10f} {kp[1]:1.10f} {kp[2]:1.10f} 1.0\n') + + f.close() + +def read_kpt(f_name,B_sc): + # Read f_name file and return in tpba format + fp = open(f_name) + fmt = fp.readline().split() + nkpts = eval(fp.readline().split()[0]) + kpts = np.loadtxt(f_name, skiprows = 2) + if fmt[0] == 'tpba': + return kpts + if fmt[0] == 'crystal': + kpts_tpba = np.zeros((nkpts, 3)) + for ik in range(nkpts): + if nkpts == 1: + kpts_tpba[ik] = kpts[0]*B_sc[0] + kpts[1]*B_sc[1] + else: + kpts_tpba[ik] = kpts[ik, 0]*B_sc[0] + kpts[ik, 1]*B_sc[1] + return kpts_tpba + +def read_inp(f_name): + fp = open(f_name) + lines = fp.readlines() + A_uc = np.zeros((3,3)) + sc = np.zeros((2,2), dtype = np.integer) + for i in range(len(lines)): + if "npools" in lines[i]: + w = lines[i+1].split() + npools = int(eval(w[0])) + if "alat" in lines[i]: + w = lines[i+1].split() + alat = eval(w[0]) + if "Unit-cell vectors" in lines[i]: + for j in range(3): + w = lines[i+j + 1].split() + A_uc[j] = np.array([eval(w[0]), eval(w[1]), eval(w[2])]) + if "Super-cell vectors" in lines[i]: + for j in range(2): + w = lines[i+j + 1].split() + sc[j] = np.array([eval(w[0]), eval(w[1])]) + if "QE_command" in lines[i]: + QE_cmd = lines[i+1].rstrip() + if "QE_input_file" in lines[i]: + QE_inp = lines[i+1].rstrip() + return alat, A_uc, sc, npools, QE_cmd, QE_inp + +if __name__=='__main__': + main() diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/compute_vxcdat_G.py b/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/compute_vxcdat_G.py new file mode 100644 index 0000000..33e5eed --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/compute_vxcdat_G.py @@ -0,0 +1,46 @@ +import numpy as np +from pymatgen.io.cube import Cube +from fft_mod import put_FFTbox2, ifft_g2r + +def main(): + ik = 1 + ibnd_lst = list(range(1,21)) + rho_pp = Cube("../1.1-pp/Rho.cube") + rho_pp_data = rho_pp.data + + gvec_rho = np.loadtxt('./rho_gvec.txt',dtype=np.int32) + rho_pw2bgw = np.load('./rho_pw2bgw.npy') + #n1, n2, n3 = vxc.data.shape + n1, n2, n3 = [18, 18, 135] + rho_g_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False) + rho_r = ifft_g2r(rho_g_FFTbox)[0,:,:,:] + print(rho_r/rho_pp_data) + #vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128) + + #for ibnd in ibnd_lst: + # unkg = unkg_lst[ibnd-1,:] + # unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False) + # unkr = ifft_g2r(unkg_FFTbox) + # #unkg_FFTbox = unkr + # #unkr = unkr[0,:,:,:] + # #unkr *= np.sqrt(Nt) + # temp_grid = np.conjugate(unkr)*vxcr*unkr + # #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox + # print(temp_grid.shape) + # vxc_el = np.sum(temp_grid) + # vxc_diag[ibnd-1] = vxc_el + #const = 1 + #const = 10.8464158868 + ##const = 39758.758151405 + ##const = 2845.5096357348 + #for ibnd in ibnd_lst: + # print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1]) + + #np.savetxt(f'vxc.{ik}.dat',const*vxc_diag) + + return + + + +if __name__=="__main__": + main() diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/fft_mod.py b/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/fft_mod.py new file mode 100644 index 0000000..7e02776 --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/fft_mod.py @@ -0,0 +1,151 @@ +import os +import time +import numpy as np +from numpy.fft import fftn, ifftn, ifftshift + +def ifft_g2r(unkg_FFTbox): + """ ifft from G space to R space + + ---Input--- + unkg_FFTbox : cdouble(ispin,N1,N2,N3) + unkg in FFTbox + + --Output-- + unkr_FFTbox : cdouble(ispin,N1,N2,N3) + unkr in FFTbox + """ + # FFTgrid + nspin, n1, n2, n3 = unkg_FFTbox.shape + Nt = n1*n2*n3 + unkr_FFTbox = np.zeros_like(unkg_FFTbox) + start = time.time() + for ispin in range(nspin): + unkr_FFTbox[ispin,:,:,:] = ifftn(unkg_FFTbox[ispin,:,:,:]) + end = time.time() + print(f'\nIFFT time', end-start) + + return unkr_FFTbox + +def put_FFTbox2(unkg, gvecs, FFTgrid, noncolin, savedir='./', savefn=False): + """put unkg(igvec) in a FFTbox of (ispin, ix, iy, iz) + and save it in a npy file. + + ---Input--- + unkg : cdouble(:) + unkg for ik and ibnd + + FFTgrid : int(3) + 3D FFTgrid N1, N2, N3 + + noncolin : bool + True for non-colinear calc. + + savedir : path for save directories + + ---Output--- + unkg_FFTbox : cdouble(nspin,N1,N2,N3) + unkg in FFTbox + for colinear case, nspin = 1 + for non-colinear case, nspin = 2 + + """ + #fn = savedir+f'./Unkg_FFTbox_k{ik}.npy' + + if False: +# if os.path.isfile(fn): + print('Found ', fn) + return np.load(fn) + + else: + if noncolin: + nspin = 2 + else: + nspin = 1 + + N1, N2, N3 = FFTgrid + ngvec = len(gvecs) + + unkg_FFTbox = np.zeros((nspin, N1, N2, N3),dtype=np.cdouble) + h_max, k_max, l_max = N1//2, N2//2, N3//2 + gvecs_shifted = gvecs + np.array([h_max,k_max,l_max]) + # mapping from (h,k,l) to flatten array index in C-ordering + hkl2flat = ( N3 * (N2 * gvecs_shifted[:, 0] + gvecs_shifted[:, 1]) \ + + gvecs_shifted[:, 2]) + + start = time.time() + for ispin in range(nspin): + # First half of unkg for spin-up + # Second half of unkg for spin-dw + igstart = ispin*ngvec + igend = (ispin + 1)*ngvec + unkg_FFTbox[ispin,:,:,:].flat[hkl2flat] = unkg[igstart:igend] + # For numpy.fft unkg(h=0,k=0,l=0) should be the first one + unkg_FFTbox[ispin,:,:,:] = ifftshift(unkg_FFTbox[ispin,:,:,:]) + + end = time.time() + + #Save it for later calculation + #np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox) + print(f'\nFFTBOX time', end-start) + + return unkg_FFTbox + +def put_FFTbox(ik, FFTgrid, savedir='./'): + """put unkg(ibnd,igvec) in a FFTbox of (ibnd, ix, iy, iz) + and save it in a npy file. + + ---Input--- + ik : int + k-point index. starting from 1 + + FFTgrid : int(3) + 3D FFTgrid N1, N2, N3 + + savedir : path for save directories + + noncolin : bool + True for non-colinear calc. + + ---Output--- + unkg_FFTbox : cdouble(nbnd,N1,N2,N3) + unkg in FFTbox + + """ + fn = savedir+f'./Unkg_FFTbox_k{ik}.npy' + + if os.path.isfile(fn): + print('Found ', fn) + return np.load(fn) + + else: + gvecs = np.load(savedir+f'./Gvecs_k{ik}.npy') + unkg = np.load(savedir+f'./Unkg_k{ik}.npy') + N1, N2, N3 = FFTgrid + nbnd = len(unkg) + + unkg_FFTbox = np.zeros((nbnd, N1, N2, N3),dtype=np.cdouble) + + start = time.time() + for igvec, gvec in enumerate(gvecs): + h, k, l = gvec + if h < 0: + h +=N1 + if k < 0: + k +=N2 + if l < 0: + l +=N3 + unkg_FFTbox[:,h,k,l] = unkg[:, igvec] + end = time.time() + + # Save it for later calculation + np.save(savedir+f'./Unkg_FFTbox_k{ik}.npy',unkg_FFTbox) + print(f'\nFFTBOX time', end-start) + + return unkg_FFTbox + +if __name__=='__main__': + ik = 1 + FFTgrid = [495, 495, 83] + unkg_FFTbox1 = put_FFTbox(ik, FFTgrid, savedir='../../data/') + unkg_FFTbox2 = put_FFTbox2(ik, FFTgrid, savedir='../../data/') + print(np.allclose(unkg_FFTbox2,unkg_FFTbox1)) diff --git a/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/kpts.txt b/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/kpts.txt new file mode 100644 index 0000000..240e33f --- /dev/null +++ b/WS2/LDA_SG15/2.1-wfn/zerocore/zerocore/kpts.txt @@ -0,0 +1,38 @@ +K_POINTS crystal +36 +0.0000000000 0.0000000000 0.0000000000 1.0 +0.0000000000 0.1666666667 0.0000000000 1.0 +0.0000000000 0.3333333333 0.0000000000 1.0 +0.0000000000 0.5000000000 0.0000000000 1.0 +0.0000000000 0.6666666667 0.0000000000 1.0 +0.0000000000 0.8333333333 0.0000000000 1.0 +0.1666666667 0.0000000000 0.0000000000 1.0 +0.1666666667 0.1666666667 0.0000000000 1.0 +0.1666666667 0.3333333333 0.0000000000 1.0 +0.1666666667 0.5000000000 0.0000000000 1.0 +0.1666666667 0.6666666667 0.0000000000 1.0 +0.1666666667 0.8333333333 0.0000000000 1.0 +0.3333333333 0.0000000000 0.0000000000 1.0 +0.3333333333 0.1666666667 0.0000000000 1.0 +0.3333333333 0.3333333333 0.0000000000 1.0 +0.3333333333 0.5000000000 0.0000000000 1.0 +0.3333333333 0.6666666667 0.0000000000 1.0 +0.3333333333 0.8333333333 0.0000000000 1.0 +0.5000000000 0.0000000000 0.0000000000 1.0 +0.5000000000 0.1666666667 0.0000000000 1.0 +0.5000000000 0.3333333333 0.0000000000 1.0 +0.5000000000 0.5000000000 0.0000000000 1.0 +0.5000000000 0.6666666667 0.0000000000 1.0 +0.5000000000 0.8333333333 0.0000000000 1.0 +0.6666666667 0.0000000000 0.0000000000 1.0 +0.6666666667 0.1666666667 0.0000000000 1.0 +0.6666666667 0.3333333333 0.0000000000 1.0 +0.6666666667 0.5000000000 0.0000000000 1.0 +0.6666666667 0.6666666667 0.0000000000 1.0 +0.6666666667 0.8333333333 0.0000000000 1.0 +0.8333333333 0.0000000000 0.0000000000 1.0 +0.8333333333 0.1666666667 0.0000000000 1.0 +0.8333333333 0.3333333333 0.0000000000 1.0 +0.8333333333 0.5000000000 0.0000000000 1.0 +0.8333333333 0.6666666667 0.0000000000 1.0 +0.8333333333 0.8333333333 0.0000000000 1.0 diff --git a/WS2/LDA_SG15/3.0-computeVxc/comp.py b/WS2/LDA_SG15/3.0-computeVxc/comp.py index 9e69150..fdb19eb 100644 --- a/WS2/LDA_SG15/3.0-computeVxc/comp.py +++ b/WS2/LDA_SG15/3.0-computeVxc/comp.py @@ -1,7 +1,52 @@ import numpy as np +from pymatgen.io.cube import Cube +from fft_mod import put_FFTbox2, ifft_g2r -ref = np.loadtxt('./vxc.1.ref') -vxc = np.loadtxt('./vxc.1.dat') -nbnd = len(ref) -for ibnd in range(nbnd): - print(ref[ibnd]/vxc[ibnd]) +def main(): + vxc_pp = Cube("./Vxc.cube") + vxc_pp_data = vxc_pp.data + gvec_vxc = np.loadtxt('./vxc_gvec.txt',dtype=np.int32) + vxc_pw2bgw = np.load('./vxc_pw2bgw.npy') + #n1, n2, n3 = vxc.data.shape + n1, n2, n3 = [18, 18, 135] + #vxcr = np.zeros((1,n1,n2,n3),dtype=np.complex128) + #vxcr[0,:,:,:] = vxc_data + #Nt = n1*n2*n3 + vxc_FFTbox = put_FFTbox2(vxc_pw2bgw, gvec_vxc, [n1,n2,n3], noncolin=False) + vxcr = ifft_g2r(vxc_FFTbox) + print(vxcr/vxc_pp_data) + print(np.max(vxcr/vxc_pp_data)) + print(np.min(vxcr/vxc_pp_data)) + print(np.average(vxcr/vxc_pp_data)) + np.save('vxcr',vxcr) + + # + #vxc_diag = np.zeros(len(ibnd_lst),dtype=np.complex128) + + #for ibnd in ibnd_lst: + # unkg = unkg_lst[ibnd-1,:] + # unkg_FFTbox = put_FFTbox2(unkg, gvec, [n1,n2,n3],noncolin=False) + # unkr = ifft_g2r(unkg_FFTbox) + # #unkg_FFTbox = unkr + # #unkr = unkr[0,:,:,:] + # #unkr *= np.sqrt(Nt) + # temp_grid = np.conjugate(unkr)*vxcr*unkr + # #temp_grid = np.conjugate(unkg_FFTbox)*unkg_FFTbox*vxc_FFTbox#*unkg_FFTbox + # print(temp_grid.shape) + # vxc_el = np.sum(temp_grid) + # vxc_diag[ibnd-1] = vxc_el + #const = 1 + #const = 10.8464158868 + ##const = 39758.758151405 + ##const = 2845.5096357348 + #for ibnd in ibnd_lst: + # print(f'<{ibnd}|Vxc|{ibnd}> =',const*vxc_diag[ibnd-1]) + + #np.savetxt(f'vxc.{ik}.dat',const*vxc_diag) + + return + + + +if __name__=="__main__": + main() diff --git a/WS2/LDA_SG15/3.0-libxc/libxc_test.py b/WS2/LDA_SG15/3.0-libxc/libxc_test.py index abc8732..6e837f7 100644 --- a/WS2/LDA_SG15/3.0-libxc/libxc_test.py +++ b/WS2/LDA_SG15/3.0-libxc/libxc_test.py @@ -12,7 +12,7 @@ def vxc_libxc(): #rho_FFTbox = put_FFTbox2(rho_pw2bgw, gvec_rho, [n1,n2,n3], noncolin=False) #rho = ifft_g2r(rho_FFTbox) rho_pp = Cube("../1.1-pp/Rho.cube") - rho = rho_pp.data/2 + rho = rho_pp.data # Create input const = 1 @@ -43,7 +43,8 @@ def vxc_libxc(): vrho_c = ret_c['vrho'][:,0] zk_c = ret_c['zk'][:,0] - vxc = zk_x + zk_c + inp["rho"]*vrho_x + inp["rho"]*vrho_c + #vxc = zk_x + zk_c + inp["rho"]*vrho_x + inp["rho"]*vrho_c + vxc = vrho_x + vrho_c vxc_FFTbox = np.reshape(vxc,(18,18,135)) np.save('vxc_FFTbox', vxc_FFTbox) @@ -52,16 +53,21 @@ def vxc_libxc(): vxc_gen = vxc_libxc() print(vxc_gen.shape) vxc_pp = Cube("../1.1-pp/Vxc.cube") -struct = vxc_pp.structure +#vxc_pp = np.load('../2.1-wfn/vxc_pw2bgw_FFTbox.npy') +#struct = vxc_pp.structure vxc_pp = vxc_pp.data -write_cube('vxc_libxc.cube',vxc_gen,struct) -print(np.max(vxc_pp)) +#write_cube('vxc_libxc.cube',vxc_gen,struct) +#print(np.max(vxc_pp)) ratio = vxc_gen/vxc_pp #ratio *= vxc_pp/np.max(vxc_pp) -write_cube('ratio.cube',ratio,struct) +#write_cube('ratio.cube',ratio,struct) #print(ratio) #print('\n') print(np.max(ratio)) print(np.min(ratio)) print(np.average((ratio))) +diff = np.abs(2*vxc_gen - vxc_pp) +print(np.max(diff)) +print(np.min(diff)) +print(np.average(diff)) #print(np.sort(ratio.flat)[-1000:]) diff --git a/WS2/siesta/LDA/0_NORMAL_EXIT b/WS2/siesta/LDA/0_NORMAL_EXIT new file mode 100644 index 0000000..26810cc --- /dev/null +++ b/WS2/siesta/LDA/0_NORMAL_EXIT @@ -0,0 +1 @@ +SIESTA completed, MPI exit: 0 diff --git a/WS2/siesta/LDA/BASIS_ENTHALPY b/WS2/siesta/LDA/BASIS_ENTHALPY new file mode 100644 index 0000000..967d450 --- /dev/null +++ b/WS2/siesta/LDA/BASIS_ENTHALPY @@ -0,0 +1,4 @@ + -2665.9749131583962 + The above number is the electronic (free)energy: -2667.3360350469529 + Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa) + times the orbital volume (in Bohr**3): 7358.3294911661005 diff --git a/WS2/siesta/LDA/BASIS_HARRIS_ENTHALPY b/WS2/siesta/LDA/BASIS_HARRIS_ENTHALPY new file mode 100644 index 0000000..ddb44ba --- /dev/null +++ b/WS2/siesta/LDA/BASIS_HARRIS_ENTHALPY @@ -0,0 +1,4 @@ + -2665.9749131583940 + The above number is the electronic (free) harris energy: -2667.3360350469507 + Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa) + times the orbital volume (in Bohr**3): 7358.3294911661005 diff --git a/WS2/siesta/LDA/CLOCK b/WS2/siesta/LDA/CLOCK new file mode 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