[Wien] error in vorb

[shamik chakrabarti]

Dear Gavin,

            case.dmatup & case.dmatdn files have data & hence size greater
than 0. Most importantly, when I run x orb -up/-dn...it is running without
any error. Only during SCF, x orb -up is showing error as;

 Calculating L2NTV_V in /home/wien2k/Desktop/Wien_
Computations/Shamik/L2NTV_V
on kbiswasw2 with PID 352
using WIEN2k_13.1 (Release 17/6/2013) in /home/wien2k/Wien2k_5_7_2015/WIEN2k


    start  (Sun Jul  2 18:03:35 IST 2017) with lapw0 (40/99 to go)

    cycle 1  (Sun Jul  2 18:03:35 IST 2017)  (40/99 to go)

>   lapw0  (18:03:35) 135.128u 0.370s 2:18.38 97.9% 0+0k 0+230616io 0pf+0w
>   orb -up  (18:05:54) 0.010u 0.002s 0:00.01 100.0% 0+0k 0+56io 0pf+0w

>   stop error
.

with regards,

On Sun, Jul 2, 2017 at 6:50 PM, shamik chakrabarti <shamikphy at gmail.com>
wrote:

> Dear Gavin,
>
>             case.dmatup & case.dmatdn files have data & hence size greater
> than 0. Most importantly, when I run x orb -up/-dn...it is running without
> any error. Only during SCF, x orb -up is showing error as;
>
>  Calculating L2NTV_V in /home/wien2k/Desktop/Wien_
> Computations/Shamik/L2NTV_V
> on kbiswasw2 with PID 352
> using WIEN2k_13.1 (Release 17/6/2013) in /home/wien2k/Wien2k_5_7_2015/
> WIEN2k
>
>
>     start (Sun Jul  2 18:03:35 IST 2017) with lapw0 (40/99 to go)
>
>     cycle 1 (Sun Jul  2 18:03:35 IST 2017) (40/99 to go)
>
> >   lapw0 (18:03:35) 135.128u 0.370s 2:18.38 97.9% 0+0k 0+230616io 0pf+0w
> >   orb -up (18:05:54) 0.010u 0.002s 0:00.01 100.0% 0+0k 0+56io 0pf+0w
>
> >   stop error
>
> I am sending the struct file also herewith this mail for your
> consideration.
>
> with regards,
>
> On Sun, Jul 2, 2017 at 1:32 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:
>
>> I'm not seeing anything that is noticeably problematic with your
>> case.indmc and case.inorb files.  They seem fine.
>>
>> The "error in vorb" is not informative enough.  So you need to check
>> yourself for further hints of the problem. [
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10490.html
>> ]
>>
>> Usually, there is a forrtl error and traceback message.  Or there might
>> be a warning or error message that happened much earlier in the calculation.
>>
>> Another possible cause of the "error in vorb"error might be a problem
>> with a dmat file.  The dmat file(s) have a file size greater than 0? [
>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10492.html
>> ]
>> On 6/30/2017 12:36 AM, shamik chakrabarti wrote:
>>
>> Dear wien2k users,
>>
>>                    I have tried to run volume optimization of a 56 atomic
>> system using GGA+U approach. I have applied U to V (4 atoms) & Ni (8
>> atoms). However, it is failed to run indicating "error in vorb" in error
>> file. I am sending the case.indmc & case.inorb file herewith this mail. Any
>> response in this regard is eagerly awaited.
>> Thanks in advance.
>>
>> with regards,
>>
>> --
>> Dr. Shamik Chakrabarti
>> Post Doctoral Research Associate
>> Dept. of Condensed Matter Physics and  Material Science
>> S N Bose National Centre for Basic Sciences
>> Kolkata-700098
>> INDIA
>>
>>
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>> en at zeus.theochem.tuwien.ac.at/index.html
>>
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Post Doctoral Research Associate
> Dept. of Condensed Matter Physics and  Material Science
> S N Bose National Centre for Basic Sciences
> Kolkata-700098
> INDIA
>



-- 
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
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