Search found 3 matches

by shamkhali
Fri May 07, 2021 4:33 pm
Forum: Ground state
Topic: Error in input file [SOLVED]
Replies: 1
Views: 10222

Re: Error in input file [SOLVED]

Thanks I found the error. wtk input is wrong.
by shamkhali
Fri May 07, 2021 1:36 am
Forum: Ground state
Topic: Error in input file [SOLVED]
Replies: 1
Views: 10222

Error in input file [SOLVED]

Dear All I'm trying to run this input file: ndtset 5 enunit 2 prtvol 1 ecut 90 nband 250 occopt 3 tsmear 0.01 ixc 11 nstep 500 # SC run iscf1 3 toldfe1 1.d-10 nqpt1 0 prtden1 1 # NSC run iscf2 -2 tolwfr2 1.0d-22 nqpt2 0 getden2 1 getwfk2 1 # ddk response function iscf3 -3 tolwfr3 1.0d-22 nqpt3 1 qpt...
by shamkhali
Wed Apr 15, 2015 7:25 am
Forum: Ground state
Topic: Very bad optimization output
Replies: 0
Views: 1884

Very bad optimization output

Dear ABINIT users I run an optimization for CO-Ni-Graphene system and the final coordinates are too large values. Please help me what can I do for this problem? My input is: tolmxf 5.0d-4 toldff 5.0d-5 acell 3*1.00000000000 rprim 9.297452534968461646 0.00000000000000000 0.000000000000000000 -4.64872...