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TRIQS · Oct 23, 2023 · 53faf17 · 53faf17
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diff --git a/.doctrees/environment.pickle b/.doctrees/environment.pickle
diff --git a/.doctrees/nbsphinx/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.ipynb b/.doctrees/nbsphinx/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.ipynb
diff --git a/.doctrees/nbsphinx/tutorials/SVO_os_qe/tutorial.ipynb b/.doctrees/nbsphinx/tutorials/SVO_os_qe/tutorial.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "a6d5631c",
+   "id": "b59009ba",
    "metadata": {},
    "source": [
     "*Disclaimer:*\n",
@@ -14,7 +14,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "620694a3",
+   "id": "aa682d3a",
    "metadata": {},
    "source": [
     "Hello and welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations. \n",
@@ -31,7 +31,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f5f7aaf0",
+   "id": "b7262d18",
    "metadata": {},
    "source": [
     "---\n",
@@ -50,7 +50,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "763520bc",
+   "id": "e5242272",
    "metadata": {},
    "source": [
     "```\n",
@@ -69,7 +69,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c9debb5b",
+   "id": "b2877448",
    "metadata": {},
    "source": [
     "The meaning of the column names is the following:\n",
@@ -84,7 +84,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "676a602b",
+   "id": "9132829a",
    "metadata": {},
    "source": [
     "## 2. Looking at the Metal-Insulator Transition\n",
@@ -110,7 +110,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9bcfba53",
+   "id": "0d5e9f67",
    "metadata": {},
    "source": [
     "## 3. Refining the diagram\n",
@@ -127,7 +127,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e50d88f9",
+   "id": "cac9219b",
    "metadata": {},
    "source": [
     "## 4. Plotting the spectral function\n",
@@ -151,7 +151,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9c80dc69",
+   "id": "3e891f43",
    "metadata": {},
    "source": [
     "## 5 Visualizing the MIT\n",

diff --git a/.doctrees/nbsphinx/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_10_0.png b/.doctrees/nbsphinx/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_10_0.png
diff --git a/.doctrees/nbsphinx/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_15_0.png b/.doctrees/nbsphinx/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_15_0.png
diff --git a/.doctrees/nbsphinx/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_18_0.png b/.doctrees/nbsphinx/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_18_0.png
diff --git a/.doctrees/nbsphinx/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_6_0.png b/.doctrees/nbsphinx/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_6_0.png
diff --git a/.doctrees/tutorials/Ce2O3_csc_w90/tutorial.doctree b/.doctrees/tutorials/Ce2O3_csc_w90/tutorial.doctree
diff --git a/.doctrees/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.doctree b/.doctrees/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.doctree
diff --git a/_images/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_10_0.png b/_images/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_10_0.png
diff --git a/_images/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_15_0.png b/_images/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_15_0.png
diff --git a/_images/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_18_0.png b/_images/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_18_0.png
diff --git a/_images/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_6_0.png b/_images/tutorials_PrNiO3_csc_vasp_plo_cthyb_tutorial_6_0.png
diff --git a/_sources/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.ipynb.txt b/_sources/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.ipynb.txt
diff --git a/searchindex.js b/searchindex.js
diff --git a/tutorials/PrNiO3_csc_vasp_plo_cthyb/1_dft_scf/INCAR b/tutorials/PrNiO3_csc_vasp_plo_cthyb/1_dft_scf/INCAR
@@ -3,11 +3,12 @@ ICHARG = 1
 
 EDIFF = 1E-10
 ISYM = -1
+NELMIN = 10
 
-ISMEAR = 0
-SIGMA = 0.02
+ISMEAR = -5
 
 LMAXMIX = 6
+KPAR=2
 LORBIT = 14
 
 LWAVE = TRUE

diff --git a/tutorials/PrNiO3_csc_vasp_plo_cthyb/1_dft_scf/KPOINTS b/tutorials/PrNiO3_csc_vasp_plo_cthyb/1_dft_scf/KPOINTS
@@ -1,5 +1,5 @@
 Automatic kpoint scheme
 0
-G
-7 7 5
+M
+6 6 4
 0 0 0
diff --git a/tutorials/PrNiO3_csc_vasp_plo_cthyb/2_dmft_csc/dmft_config.ini b/tutorials/PrNiO3_csc_vasp_plo_cthyb/2_dmft_csc/dmft_config.ini
@@ -7,7 +7,7 @@ csc = True
 plo_cfg = plo.cfg
 
 solver_type = cthyb
-n_l = 30
+n_l = 33
 
 prec_mu = 0.001
 
@@ -16,9 +16,10 @@ U = 2.50
 J = 0.50
 beta = 40
 
-n_iter_dmft_first = 5
+g0_mix = 0.95
+n_iter_dmft_first = 4
 n_iter_dmft_per = 2
-n_iter_dmft = 20
+n_iter_dmft = 26
 h5_save_freq = 5
 
 dc = True
@@ -27,21 +28,20 @@ dc_dmft = True
 
 calc_energies = True
 
-mu_gap_gb2_threshold = 0.05
-mu_gap_occ_deviation = 0.4
-
 [solver]
-length_cycle = 200
+length_cycle = 1000
 n_warmup_cycles = 10000
-n_cycles_tot = 1e+6
+n_cycles_tot = 2e+6
 imag_threshold = 1e-5
-measure_G_l = True
+legendre_fit = True
 measure_density_matrix = True
 measure_pert_order = True
 
 [dft]
 n_iter = 4
-n_cores = 32
+# as of openmpi ver 4.0.7 there is a problem running with more than one core
+# use OMP_NUM_THREADS instead
+n_cores = 1
 dft_code = vasp
 dft_exec = vasp_std
 mpi_env = default

diff --git a/tutorials/PrNiO3_csc_vasp_plo_cthyb/2_dmft_csc/plo.cfg b/tutorials/PrNiO3_csc_vasp_plo_cthyb/2_dmft_csc/plo.cfg
@@ -1,11 +1,14 @@
- 
+
 [General]
 DOSMESH = -1.5 2.5 3001
 
 [Group 1]
 SHELLS = 1
 NORMALIZE = True
+# fermi = 4.9951850
 EWINDOW = -0.4 2.5
+# band window 88 96
+BANDS = 88 96
 
 [Shell 1]
 LSHELL = 2

diff --git a/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html b/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.html
diff --git a/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.ipynb b/tutorials/PrNiO3_csc_vasp_plo_cthyb/tutorial.ipynb
diff --git a/tutorials/SVO_os_qe/tutorial.ipynb b/tutorials/SVO_os_qe/tutorial.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "markdown",
-   "id": "a6d5631c",
+   "id": "b59009ba",
    "metadata": {},
    "source": [
     "*Disclaimer:*\n",
@@ -14,7 +14,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "620694a3",
+   "id": "aa682d3a",
    "metadata": {},
    "source": [
     "Hello and welcome to the first part of the tutorial for solid_dmft. Here we will guide to set up and run your first DMFT calculations. \n",
@@ -31,7 +31,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "f5f7aaf0",
+   "id": "b7262d18",
    "metadata": {},
    "source": [
     "---\n",
@@ -50,7 +50,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "763520bc",
+   "id": "e5242272",
    "metadata": {},
    "source": [
     "```\n",
@@ -69,7 +69,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "c9debb5b",
+   "id": "b2877448",
    "metadata": {},
    "source": [
     "The meaning of the column names is the following:\n",
@@ -84,7 +84,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "676a602b",
+   "id": "9132829a",
    "metadata": {},
    "source": [
     "## 2. Looking at the Metal-Insulator Transition\n",
@@ -110,7 +110,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9bcfba53",
+   "id": "0d5e9f67",
    "metadata": {},
    "source": [
     "## 3. Refining the diagram\n",
@@ -127,7 +127,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "e50d88f9",
+   "id": "cac9219b",
    "metadata": {},
    "source": [
     "## 4. Plotting the spectral function\n",
@@ -151,7 +151,7 @@
   },
   {
    "cell_type": "markdown",
-   "id": "9c80dc69",
+   "id": "3e891f43",
    "metadata": {},
    "source": [
     "## 5 Visualizing the MIT\n",