Search found 3 matches
- Fri May 07, 2021 4:33 pm
- Forum: Ground state
- Topic: Error in input file [SOLVED]
- Replies: 1
- Views: 13835
Re: Error in input file [SOLVED]
Thanks I found the error. wtk input is wrong.
- Fri May 07, 2021 1:36 am
- Forum: Ground state
- Topic: Error in input file [SOLVED]
- Replies: 1
- Views: 13835
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...
- Wed Apr 15, 2015 7:25 am
- Forum: Ground state
- Topic: Very bad optimization output
- Replies: 0
- Views: 1959
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...