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I faced the following error while trying to use mcu utility for plotting the electrostatic potential:
locpot_data = np.float64(locpot_data).reshape(ngxyz, order='F') ValueError: cannot reshape array of size 24883344 into shape (240,240,216)
using the same script provided in the examples: import mcu mymcu = mcu.LOCPOT() mymcu.plot(axis='z', error=0.01)
My INCAR file:
ISTART = 1 ISPIN = 2 LREAL = Auto ENCUT = 400 PREC = Normal LWAVE = .TRUE. LCHARG = .TRUE. LAECHG = .TRUE. ADDGRID = .TRUE. LVTOT = .TRUE. ISMEAR = -5 IBRION = -1 SIGMA = 0.05 LORBIT = 11 NEDOS = 2001 NELM = 60 EDIFF = 1E-05 NBANDS = 800 NSW = 0 LDIPOL = .TRUE. IDIPOL = 3 POTIM = 0.5 GGA = PS IVDW = 11
while KPOINTS: 0 Gamma 2 2 1 0.0 0.0 0.0
Any idea what is the source of this error? Thank you!
The text was updated successfully, but these errors were encountered:
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I faced the following error while trying to use mcu utility for plotting the electrostatic potential:
locpot_data = np.float64(locpot_data).reshape(ngxyz, order='F')
ValueError: cannot reshape array of size 24883344 into shape (240,240,216)
using the same script provided in the examples:
import mcu
mymcu = mcu.LOCPOT()
mymcu.plot(axis='z', error=0.01)
My INCAR file:
ISTART = 1
ISPIN = 2
LREAL = Auto
ENCUT = 400
PREC = Normal
LWAVE = .TRUE.
LCHARG = .TRUE.
LAECHG = .TRUE.
ADDGRID = .TRUE.
LVTOT = .TRUE.
ISMEAR = -5
IBRION = -1
SIGMA = 0.05
LORBIT = 11
NEDOS = 2001
NELM = 60
EDIFF = 1E-05
NBANDS = 800
NSW = 0
LDIPOL = .TRUE.
IDIPOL = 3
POTIM = 0.5
GGA = PS
IVDW = 11
while KPOINTS:
0
Gamma
2 2 1
0.0 0.0 0.0
Any idea what is the source of this error? Thank you!
The text was updated successfully, but these errors were encountered: