[Wien] EF not accurate

[Lyudmila Dobysheva]

18.03.2012 23:29, Zahia Aboub wrote:
> I use calcul simple for propreté structural at Ni doped SrTiO3,
> I used the structure to attached  and in initialisation utilise separation energie=-6,  Rmt*Kmax=5 and K
> piont =1, but at scf (cucle 1 LAPW2C not finished but give WARNING:
> EF not accurate  , new emin,emax,NE-min,NE-max  0.563205373690868)please halps mi

You still do something wrong as you complain to program lapw2c. There is 
inversion in the struct file used, so lapw2 should be used.

In the attachment (1.tar.gz), you'll find files made from your structure 
file during initialization. Unpack them to a clean directory with a name 
"temp", make:
x lstart
answer: 5    (LDA)
         -6    (energy cutoff)
Wait.
When it finishes, make:
x dstart
Wait.
When it finishes, make:
run_lapw -i 1
Wait not more than 5 minutes (actually 30 seconds).
If it does the job, compare with your previous actions and analyze where 
is the difference. If it does not, make "top" command in neighboring 
terminal and see if the hang program really works. Stop the job, compare 
with files in the second attachment (2.tar.gz) and report us. Attach 
non-zero errors files, dayfile, output files of the program where the 
stop occurred, and what top said.

Sorry, but it looks like you did not start from the beginning and did 
not pass through the simple educating cases in the manual.

Best wishes
   Lyudmila Dobysheva
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