[Wien] errors WIEN2K
Tetyana Zayar
zayar at ifpan.edu.pl
Wed May 25 16:14:38 CEST 2011
Dear Prof. Peter BALAHA
I am new user Wien2k. My configuration for Wien2k: Ubuntu 10.10 and
Intel Fortran. Compilation is wery vell.
I am trying to run SCF in TiC crystal.
By x_lstar, I see
Commandline: x lstart -up -c
Program input is: "13 -6.0 "
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of
MT-sphere)
ALTERNATIVELY: specify charge localization
(between 0.97 and 1.0) to select core state
WARNING: R0 for atom 1 Z= 22.00 too big !!!!!!!!!!!!!!!!!!!
LSTART ENDS
0.1u 0.0s 0:00.18 94.4% 0+0k 0+912io 0pf+0w !!!!!!!!!!!!!!!!!!!!!!!!
I think, that I have error in these lines with "!"
FUTHER
Following error in dstart is reported :
Commandline: x dstart -c -c
Program input is: ""
DSTART - Error
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
and
File:
/home/tetyana/WIEN2k/TiC/uplapw1.error
Error in LAPW1
'INILPW' - can't open unit:
18
'INILPW' - filename:
TiC.vspup
'INILPW' - status: old form:
formatted
'LAPW1' - INILPW aborted unsuccessfully.
Please give me some suggestion. Thanks.
Best regards,
Yours,
Tatiana
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