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[Fabien Bruneval <fabien.bruneval@cea.fr>]

Hi!

One single post would have been sufficient to receive an answer.
Attaching the .log and .out files would greatly help to diagnose your problem.

First of all,  when kssform=3, it is not meaningful to have nbandkss>nband.
However, this should not prevent abinit from writing the KSS file...

Fabien





On 10/30/2009 10:13 AM, Dev Sharma wrote:

600f50560910300213g70db0d59y63f57c8efeb3c747@mail.gmail.com" type="cite">

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