[Wien] LSTART

[Saeid Jalali]

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.
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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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