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[Dev Sharma <champbond1983@gmail.com>]

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