[Wien] LSTART

[Saeid Jalali]

Ivan, this error shows that the lstart program could not reach to a  converged result. This happens due to inconsistent (and not incorrect)  atomic configurations. This means that even sometimes a modified but  correct configuration leads to such an error. Since lstart works well  for the TiO2, it also must work for every supercells of TiO2 at least  with no any other doped impurities. Atomic configurations are in the  case.inst file, as the input file for lstart. Thus to make sure, if it  is correctly created, and not modified,  it has to work. 
  I suspect that you maybe have not changed the name of your generated  supercell to the name of your current directory. You would also check  the number of nonequivalent atoms in your structure and inst files: they must be equal. 
Ciao,
  S. Jalali.
Ivan Marri <marri at unimo.it> wrote:      Dear Dr. Jalali  
The .inst file has been genereted with instgen after x supercell, i  have controlled it , and it seem correct.  
What i do not understand is the message:  ERROR !!! nstop,iter,tets,test 53 1 0.999999993922529029E-08  
0.999999993922529029E-08 nstop,iter,tets,test 53 1  
0.999999993922529029E-08 0.999999993922529029E-08  
and why it occurs.  
Thank  
Ivan  
   
   
Saeid Jalali wrote:  
Dear Dr. Marri Ivan,  
I guess you have either changed the atomic configuration in Prova4.inst  file manually or used your old Prova4.inst file of TiO2 for your new supercell.  
If this were so, to fix this problem you would either run "instgen"  command and let be your old  Prova4.inst overwritten by the new inst  file of the supercell, or simply rerun init_lapw (WITHOUT the flag of -s  lstart) as in the new version of the code init_lapw runs also instgen (if  it runs from scratch).  I hope this can fix your problem,  
Ciao,  
S. Jalali.  
Ivan Marri <marri at unimo.it> wrote:  
 I'm  running a supercell of TiO2.  
When LSTART run, an error occurs, e.g.:  ERROR !!! nstop,iter,tets,test 53 1 0.999999993922529029E-08  
0.999999993922529029E-08 nstop,iter,tets,test 53 1  
0.999999993922529029E-08 0.999999993922529029E-08  
You have to change your atomic configuration in Prova4.inst  
   
what does it mean?  
Thank  
Ivan  
   
Dr. Marri Ivan  
Universita` degli Studi di Modena e Reggio Emilia  
Dip. di Fisica, Via Campi 213/A 41100 Modena (Italy).  
Phone number: ++39 059 205 5312  
Fax number: ++39 059 205 5235  
e-mail address: marri at unimo.it  
web page: www.s3.infm.it  
   
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   Sincerely yours,  
S. Jalali.  
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/  
Saeid Jalali Asadabadi,  
Department of Physics, Faculty of Science,  
University of Isfahan (UI), Hezar Gerib Avenue,  
81744 Isfahan, Iran.  
Phones:  
Dep. of Phys. :+98-0311-793 2435  
Office :+98-0311-793 2430  
Fax No. :+98-0311-793 2409  
E-mail :s_jalali_a at yahoo.com  
www :http://www.ui.ac.ir  
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Dr. Marri Ivan
Universita` degli Studi di Modena e Reggio Emilia
Dip. di Fisica, Via Campi 213/A 41100 Modena (Italy).
Phone number:     ++39 059 205 5312
Fax number:       ++39 059 205 5235
e-mail address:   marri at unimo.it
web page: www.s3.infm.it
   _______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



Sincerely yours,
S. Jalali.
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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