[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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