Yes, agreed!!!

Then how to increase the k-points for optic program through job script?
Because in job file we can mention only "x kgen" but then what about the
number that we need to define?

Sincerely
Bhamu


------------------------------------------------
Dr. K. C. Bhamu
(UGC-Dr. D. S. Kothari Postdoc Fellow)
Department of Physics
Goa University, Goa-403 206
India
Mob. No.  +91-9975238952

On Sun, Apr 24, 2016 at 1:21 AM, Laurence Marks <l-ma...@northwestern.edu>
wrote:

> ?
>
> init_lapw will recreate the initial density, so you would have to converge
> again!
>
> On Sat, Apr 23, 2016 at 2:12 PM, Dr. K. C. Bhamu <kcbham...@gmail.com>
> wrote:
>
>> I think I got my answer my self.
>> I should run init_lapw and then increase the k-points and then re-run
>> init_lapw if one has to reduce the k-points.
>>
>>
>> regards
>> Bhamu
>>
>>
>> On Sat, Apr 23, 2016 at 1:13 PM, Dr. K. C. Bhamu <kcbham...@gmail.com>
>> wrote:
>>
>>> Dear Wien2k experts
>>>
>>> I want to increase k points for optic program.
>>> None program run on terminal. So,I run each program via script.
>>> Everything is fine.
>>> Now I want to increase number of k-points for optical properties so
>>> please suggest me how to run "x kgen" through script (SGE) so that I can
>>> increas the k-points.
>>> I ran simply "x kgen" through sciprt but is not working:
>>>
>>>
>>> forrtl: severe (24): end-of-file during read, unit -4, file
>>> /proc/32169/fd/0
>>> Image              PC                Routine            Line
>>> Source
>>> kgen               00000000004200F9  Unknown               Unknown
>>> Unknown
>>> kgen               0000000000403D72  MAIN__                    228
>>> main.f
>>> kgen               0000000000403316  Unknown               Unknown
>>> Unknown
>>> libc.so.6          000000365BA1ECDD  Unknown               Unknown
>>> Unknown
>>> kgen
>>>
>>> Please suggest me how to increase k-points through script.
>>>
>>> Sincerely
>>> Bhamu
>>>
>>
>>
>
>
> --
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Gyorgi
> www.numis.northwestern.edu ; Corrosion in 4D:
> MURI4D.numis.northwestern.edu
> Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
> Co-Editor, Acta Cryst A
>
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