Dear all, I want to relax the structure using VASP. The I/P file is
SYSTEM = CBN
PREC = Accurate
IBRION = 2
NSW = 10
NELMIN = 5
ISIF = 2
ENCUT = 400
ISTART = 0
EDIFF = 1.000000e-08
EDIFFG = -1.000000e-08
ISMEAR = 0
SIGMA = 5.000000e-02
IALGO = 38
LREAL = .FALSE.
ADDGRID = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
NPAR = 4 I am using 7 x 7 x 1 k-grid. After running it shows the following error: running on 16 total cores distrk: each k-point on 16 cores, 1 groups distr: one band on 4 cores, 4 groups using from now: INCAR vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 09 2018 16:27:08) complex POSCAR found : 0 types and 0 ions scaLAPACK will be used internal ERROR in SETUP_LDA_XC: LEXCH has not been set up internal ERROR in SETUP_LDA_XC: LEXCH has not been set up LDA part: xc-table for HL , standard interpolation internal ERROR in SETUP_LDA_XC: LEXCH has not been set up *** Error in `/opt/nesi/mahuika/VASP/5.4.4-intel-2017a/bin/vasp_std': malloc(): memory corruption: 0x000000000e4ce070 *** attached is the POSCAR file.
It seems there's a problem with your POSCAR file because no ion has been found.
Ehsan Moradpur-Tari Sir I've tried this POSCAR file, but still getting error as follows:
distrk: each k-point on 16 cores, 1 groups
distr: one band on 4 cores, 4 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 09 2018 16:27:08) complex
ERROR: there must be 1 or 3 items on line 2 of POSCAR
It sounds like a problem with VASP package:
https://groups.google.com/forum/#!topic/uspex/mqJoNeKjuNA
which version are you using?
Respected Payal , Recently I am facing the same problem. I did not get well your last answer. How you solve this issue ? May you help me. I will be thankful to you
Greetings Nisar Muhammad,
In my case, as far as I remember, The POSCAR and POTCAR file were not consistent in terms of the elements used and there were spacings in between the pseudopotential files of the elements (in POTCAR file, specifically, there must not be any empty line left after End of Dataset) .
Hope it help you as well!
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