[Wien] Problem in running scf

[Subhra Kulshrestha]

Respected Sir,

Many thanks for your valuable guidance.  According to your suggestions I have made the changes "runsp_lapw" and then run the SCF and it completed successfully.

But when I run the calculations for elastic constant and after successfully run init_elast and elast_setup when I made the changes in ./eos.job (runsp_lapw -ec 0.0001  -cc 0.0001 -NI) and then run the same script it again shows the following error 

[gga at phy-server elast]$ ./eos.job
eos___0.0
DSTART ENDS
1.446u 0.010s 0:01.45 100.0%    0+0k 0+0io 0pf+0w
 LAPW0 END
 LAPW1 END

>   stop error
ERROR status in eos___0.0

and in the error file (lapw1.error), the same error is reported

'INILPW' - can't open unit: 18                                                
 'INILPW' -        filename: eos.vsp                                           
 'INILPW' -          status: old          form: formatted                      
 'LAPW1' - INILPW aborted unsuccessfully. 
 
Kindly guide me.

With regards,
Subhra Kulshrestha
Project Fellow(UGC), Condensed Matter Theory Group
School of Studies in Physics, Jiwaji University
Gwalior 474011  (M.P.) INDIA


--- On Thu, 28/5/09, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Subject: Re: [Wien] Problem in running scf
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Date: Thursday, 28 May, 2009, 5:56 PM

Please remove all error files:    rm *.error

Then do a spin-polarized scf:     runsp_lapw

I'm pretty sure you first started      run_lapw; which of course crashed because
you have done a spin-polarized initialization (which produces case.vspup/dn, but not case.vsp).

A spin-polarized scf never accesses case.vsp.

kuls_gwl2 at yahoo.com schrieb:
> Dear all,
> 
> I am a new user to WIEN2K.  I tried to run the spin-polarized 
> calculations for SmTe using GGA.  After initialization when I run SCF it 
> shows the following error
> 
>>   lapw0     (15:56:29) 6.861u 0.109s 0:06.97 99.8%    0+0k 0+0io 0pf+0w
>>   lapw1  -up       (15:56:36) 2.270u 0.283s 0:02.55 100.0%    0+0k 0+0io 0pf+0w
> 
>>   stop error
> 
> I checked the error files which displays the message :
>  'INILPW' - can't open unit: 18                                                
>  'INILPW' -        filename: SmTe.vsp                                          
>  'INILPW' -          status: old          form: formatted                      
>  'LAPW1' - INILPW aborted unsuccessfully.
> 
> But, I am not able to understand that where the problem is ?
> 
> Any suggessitions are
>  welcome.
> 
> Thanks in advance
> Subhra Kulshrestha
> Project Fellow(UGC), Condensed Matter Theory Group
> School of Studies in Physics, Jiwaji University
> Gwalior 474011  (M.P.) INDIA
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
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