Search found 3 matches

by ramanujan
Thu Nov 30, 2017 2:49 am
Forum: Response calculations
Topic: missing files
Replies: 1
Views: 2847

missing files

Hello, When running the job : ~/abinit/tests/tutorespfn/Input/temp_1.in with temp_1.files, only the following files are generated: fort.98 log __pycache__ rf_final.py rf_final.pyc run.sh temp_1.files temp_1.in temp_1o_OUT.nc temp_1.out temperature_final.py I am missing: temp_1o_DS3_DDB # Name of the...
by ramanujan
Fri Feb 03, 2017 6:20 pm
Forum: Ground state
Topic: Partial DOS input parameters.
Replies: 1
Views: 2550

Partial DOS input parameters.

Hello all, Abinit version used : Abinit 8.0.8 I am trying to run a Partial density of states calculation for the following structure : LaSi3N5 doped with Cerium. When using : " prtdos = 3 " , " autoparal = 1 " can not be used. Therefore, my error is as the following : src_file: m...
by ramanujan
Mon Dec 12, 2016 3:32 am
Forum: Ground state
Topic: SCF run in CDFT convergence
Replies: 1
Views: 1833

SCF run in CDFT convergence

hello Abinit Version : Version 7.10.5 of ABINIT I am running a SCF run in Constrained DFT. However, I am having issues with convergence. The calculation is converged to the wrong state. it can be seen by checking the Mag which is around 0 instead of 1. Also I am trying to reproduce Xavier Gonze's re...