RD_RHO_PAW: ion 120 data corrupt
Posted: Wed Dec 14, 2022 4:42 am
I am doing Bandstructure calculation. This is for defect analysis. Similar calculation is done for pristine and it worked successfully. Data for successful and with error attached in .rar file
A} scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
RD_RHO_PAW: ion 120 data corrupt
WARNING: PAW occupancies are missing on CHGCAR
ERROR: charge density could not be read from file CHGCAR for |
| ICHARG>10
B] Another simulation using wavecar
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of bands has changed, file: 1680 present: 1480
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 4 present: 40
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
RD_RHO_PAW: ion 120 data corrupt
WARNING: PAW occupancies are missing on CHGCAR
A} scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
RD_RHO_PAW: ion 120 data corrupt
WARNING: PAW occupancies are missing on CHGCAR
ERROR: charge density could not be read from file CHGCAR for |
| ICHARG>10
B] Another simulation using wavecar
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
found WAVECAR, reading the header
number of bands has changed, file: 1680 present: 1480
trying to continue reading WAVECAR, but it might fail
number of k-points has changed, file: 4 present: 40
trying to continue reading WAVECAR, but it might fail
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
reading WAVECAR
the WAVECAR file was read successfully
RD_RHO_PAW: ion 120 data corrupt
WARNING: PAW occupancies are missing on CHGCAR