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ValueError: cannot reshape array of size 24883344 into shape (240,240,216) #16

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JaafarMehrez opened this issue Jul 6, 2023 · 0 comments

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@JaafarMehrez
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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!

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