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Re: [abinit-forum] KSS files not forming

From: Dev Sharma <champbond1983@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] KSS files not forming
Date: Fri, 30 Oct 2009 21:21:07 +0530
Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=gamma; h=mime-version:in-reply-to:references:date:message-id:subject:from:to :content-type; b=Y05B/JSSMqjaqiInrSigRmVV06xcpk+Qtip6F6UPzbj585kfvc0m/YKv7qiAQA5yoC C8EOcGDtwMOgQK6NyrS/NPez3/CVcUJgmrw4K9tFSJHWDPe+MNXxXTYjYbVUStsjom4r lYqS3vIK+2U0qmn8x5F9wviwjl+trb9pbanZg=

hi mamikon,

I am using GGA.fhi PSPs. that is 39-Y.GGA.fhi, 23-V.GGA.fhi, 08-O.GGA.fhi.

thanks
take care
Dev
University of Delhi,
India

On Fri, Oct 30, 2009 at 8:56 PM, mamikon Gulian <mamikon.armen.gulian@gmail.com> wrote:

What PSP are you using?

On Fri, Oct 30, 2009 at 6:43 AM, Dev Sharma <champbond1983@gmail.com> wrote:

hi 2 all,

i want the output in KSS form ,but not geting it. Can anyobody,please help , where i am going wrong ?/

Thanks in advance

Dev

Univeristy of Delhi

India

Input file

ndtset 2

acell 13.4516 13.4516 11.8850

angdeg 90 90 90

ntypat 3

znucl 39 23 8

natom 24

typat 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3

xangst

             0.000000000   5.338725356    0.786162553

             3.559150238   1.779575118    3.930812762

             3.559150238   5.338725356    2.358487657

             0.000000000   1.779575118    5.503137866

             0.000000000   1.779575118    2.358487657

             3.559150238   5.338725356    5.503137866

             0.000000000   5.338725356    3.930812762

             3.559150238   1.779575118    0.786162553

             0.000000000   3.090765987    1.262891534

             3.559150238   6.649916224    4.407541744

             3.559150238   4.027534488    4.407541744

             0.000000000   0.468384251    1.262891534

             5.807109607   5.338725356    2.835216639

             4.870341106   1.779575118    5.979866849

             3.559150238   3.090765987    1.881758675

             0.000000000   6.649916224    5.026408885

             0.000000000   4.027534488    5.026408885

             3.559150238   0.468384251    1.881758675

             4.870341106   5.338725356    0.30943357

             5.807109607   1.779575118    3.45408378

             1.311190868   1.779575118    3.45408378

             2.247959369   5.338725356    0.30943357

             2.247959369   1.779575118    5.979866849

             1.311190868   5.338725356    2.835216639

ecut 10

nstep 100

iscf1 3

nband1 100

tolwfr1 1.0d-16

kptopt 1

ngkpt1 4 4 4

prtden 1

getden2   1

iscf2    -2

tolwfr2   1.0d-16

nband2 100

nbandkss2 110

kssform2 3

kptopt2    1

ngkpt2   4 4 4

symmorphi2   0

istwfk2   10*1

[abinit-forum] KSS files not forming, Dev Sharma, 10/30/2009
- Re: [abinit-forum] KSS files not forming, mamikon Gulian, 10/30/2009
  - Re: [abinit-forum] KSS files not forming, Dev Sharma, 10/30/2009
    - Re: [abinit-forum] KSS files not forming, mamikon Gulian, 10/30/2009