Search found 3 matches

by AntonF
Fri Feb 22, 2019 11:14 am
Forum: Input file
Topic: Problems obtaining EOS [SOLVED]
Replies: 2
Views: 763

Re: Problems obtaining EOS [SOLVED]

Dear Eric,
Thank you for your advice! Indeed, increasing ecut up to 30 Ha sufficiently improved the results. I was underestimating these pdeudos.
Best wishes,
Anton.
by AntonF
Wed Feb 06, 2019 12:52 pm
Forum: Input file
Topic: Problems obtaining EOS [SOLVED]
Replies: 2
Views: 763

Problems obtaining EOS [SOLVED]

Dear all, I'm trying to perform an equation of state calculation for FeSi compound with the following input ndtset 8 getwfk -1 #Definition of the unit cell acell1 3*0.938 acell2 3*0.954 acell3 3*0.960 acell4 3*0.968 acell5 3*0.974 acell6 3*0.981 acell7 3*0.987 acell8 3*0.993 rprim 8.507000000 0.0000...
by AntonF
Fri Feb 01, 2019 8:18 am
Forum: Ground state
Topic: Automatic k-point generation
Replies: 0
Views: 771

Automatic k-point generation

Dear all, I am new to Abinit and just try to perform some GS-calculations for different systems, but get stuck with k-point grid symmetry. Suppose I'm taking the AlAs system from the RF2 tutorial. When I run the code with the following option ngkpt 6 6 6 nshiftk 4 # Use one copy of grid only (defaul...