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- From: Dev Sharma <champbond1983@gmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] KSS not forming
- Date: Fri, 30 Oct 2009 14:43:53 +0530
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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 not forming, Dev Sharma, 10/30/2009
- <Possible follow-up(s)>
- [abinit-forum] KSS not forming, Dev Sharma, 10/30/2009
- [abinit-forum] KSS not forming, Dev Sharma, 10/30/2009
- Re: [abinit-forum] KSS not forming, Fabien Bruneval, 10/30/2009
- Re: [abinit-forum] KSS not forming, Dev Sharma, 10/30/2009
- Re: [abinit-forum] KSS not forming, Conor Hogan, 10/30/2009
- Re: [abinit-forum] KSS not forming, Dev Sharma, 10/30/2009
- Re: [abinit-forum] KSS not forming, Fabien Bruneval, 10/30/2009
- Re: [abinit-forum] KSS not forming, Dev Sharma, 10/30/2009
- Re: [abinit-forum] KSS not forming, Conor Hogan, 10/30/2009
- Re: [abinit-forum] KSS not forming, Dev Sharma, 10/30/2009
- Re: [abinit-forum] KSS not forming, Fabien Bruneval, 10/30/2009
- [abinit-forum] KSS not forming, Dev Sharma, 10/30/2009
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