[Wien] Wien Digest, Vol 55, Issue 6

[علاء عبد الحميد]

Dear users
I'm studying the defects in PbTe and I tried to use the supercell of
2x2x2. The supercell structure was formed but the SCF was stopped
after LAPW1 and give me error and referred to lapw1.def.
the following is the LAPW1.def file

 4,'SrTiO3-LDA.klist_band',          'unknown','formatted',0
 5,'SrTiO3-LDA.in1',   'old',    'formatted',0
 6,'SrTiO3-LDA.output1','unknown','formatted',0
10,'./SrTiO3-LDA.vector', 'unknown','unformatted',9000
11,'SrTiO3-LDA.energy', 'unknown','formatted',0
18,'SrTiO3-LDA.vsp',       'old',    'formatted',0
19,'SrTiO3-LDA.vns',       'unknown','formatted',0
20,'SrTiO3-LDA.struct',         'old',    'formatted',0
21,'SrTiO3-LDA.scf1',   'unknown','formatted',0
55,'SrTiO3-LDA.vec',            'unknown','formatted',0
71,'SrTiO3-LDA.nsh',    'unknown','formatted',0
 7,'SrTiO3-LDA.vorb'     ,'unknown','formatted',0
200,'./SrTiO3-LDA.storeHinv', 'replace','unformatted',9000

I also tried to use the supercell structure of very simple structure
Gd and the same problem occur.
please let me now if I have forgotten to do something

- my system is Dell optiplex GX 520
- I use the redhat enterprise 5.4
- I copied and pasted the executable files of WIEN2k09 because I
couldn’t get a good
compilation with ifort11.1.
- the memory of the system is 3GB

Sincerely
Alaa S Hamid
Qassim university