Problem to calculate ELFCAR!
Posted: Thu Apr 12, 2007 8:37 pm
Dear VASP user's
I 've got error when I try to do self-consistent calculation to generate ELFCAR file.
running on 10 nodes
distr: one band on 1 nodes, 10 groups
+++ VASP 4.6.28 - 25/07/2005 - Build 25/01/2006 - complex +++
POSCAR found : 4 types and 15 ions
scaLAPACK will be used
LDA part: xc-table for Ceperly-Alder, standard interpolation
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
File name = KPOINTS
In source file mkpoints.f, at line number 94
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
File name = KPOINTS
In source file mkpoints.f, at line number 94
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
File name = KPOINTS
In source file mkpoints.f, at line number 94
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
File name = KPOINTS
In source file mkpoints.f, at line number 94
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
These are my INCAR and KPOINTS files:
ISTART = 2
PREC = High
ENMAX = 420.00
IBRION = -1
ISMEAR = 1
EDIFF = 0.00001
SIGMA = 0.01
IALGO = 48 algorithm
MAXMIX = 40
LREAL = A
LELF = .TRUE.
LSCALAPACK = .FALSE.
Automatic mesh
0
Gamma
1 1 7
0. 0. 0.
Can somebody give suggestions bout this error?
Thank in advance
Yaroslav
I 've got error when I try to do self-consistent calculation to generate ELFCAR file.
running on 10 nodes
distr: one band on 1 nodes, 10 groups
+++ VASP 4.6.28 - 25/07/2005 - Build 25/01/2006 - complex +++
POSCAR found : 4 types and 15 ions
scaLAPACK will be used
LDA part: xc-table for Ceperly-Alder, standard interpolation
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
File name = KPOINTS
In source file mkpoints.f, at line number 94
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
File name = KPOINTS
In source file mkpoints.f, at line number 94
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
File name = KPOINTS
In source file mkpoints.f, at line number 94
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
File name = KPOINTS
In source file mkpoints.f, at line number 94
PGFIO-F-209/OPEN/unit=14/'OLD' specified for file which does not exist.
These are my INCAR and KPOINTS files:
ISTART = 2
PREC = High
ENMAX = 420.00
IBRION = -1
ISMEAR = 1
EDIFF = 0.00001
SIGMA = 0.01
IALGO = 48 algorithm
MAXMIX = 40
LREAL = A
LELF = .TRUE.
LSCALAPACK = .FALSE.
Automatic mesh
0
Gamma
1 1 7
0. 0. 0.
Can somebody give suggestions bout this error?
Thank in advance
Yaroslav