Search found 7 matches

by rajaraman
Mon Mar 16, 2020 12:20 pm
Forum: Input file
Topic: Positron calculations fail with forrtl: severe (174): SIGSEGV, segmentation fault occurred
Replies: 1
Views: 174

Re: Positron calculations fail with forrtl: severe (174): SIGSEGV, segmentation fault occurred

I found that "optstress 1" is giving me this error. I switched on stress calculation to first see how the vacancy relax without positron (normal structural relaxation run). Once I put it off with "optstress 0", positron optimisation steps are going through. But testing with smaller supercell as give...
by rajaraman
Wed Mar 11, 2020 12:48 pm
Forum: Input file
Topic: Positron calculations fail with forrtl: severe (174): SIGSEGV, segmentation fault occurred
Replies: 1
Views: 174

Positron calculations fail with forrtl: severe (174): SIGSEGV, segmentation fault occurred

Dear all, I have been doing positron calculations in vacancies in various systems. My recent system FeB gave lot of trouble in optimizing and completing runs. system is 95 atom FeB supercell with B vacancy. Run supposed to self consistently relax the structure taking into account positron induced fo...
by rajaraman
Sat Oct 27, 2018 12:25 pm
Forum: Pseudopotentials and PAW datasets
Topic: PAW dataset and spin polarized calculations [SOLVED]
Replies: 3
Views: 1493

Re: PAW dataset and spin polarized calculations [SOLVED]

Thank you Eric.
Sure I will check convergence.
regards'
-rajaraman
by rajaraman
Thu Sep 27, 2018 7:46 pm
Forum: Platform specific questions
Topic: abinit-8.8.4 under Windows 10
Replies: 2
Views: 2023

abinit-8.8.4 under Windows 10

Here is the successful install of abinit-8.8.4 under Windows 10 Ubuntu linux install go to Programs & features > turn windows features on or off activate the "windows subsytem for linux" from microsoft store install ubuntu 18.04 app ubuntu bash window allows all command line operations...
by rajaraman
Mon Sep 24, 2018 10:15 am
Forum: GW
Topic: pressure dependence of band gap [SOLVED]
Replies: 5
Views: 3405

Re: pressure dependence of band gap [SOLVED]

Dear Nawzad,
calculate total energy as a function of pressure for both cubic and orthorhombic structures.
there will be crossover at some pressure (you said experimental one is 0.4GPa).
You have to use the bandgaps corrosponding to minimum energy structure at each pressure.
regards
-rajaraman
by rajaraman
Sun Sep 23, 2018 11:56 am
Forum: Pseudopotentials and PAW datasets
Topic: PAW dataset and spin polarized calculations [SOLVED]
Replies: 3
Views: 1493

Re: PAW dataset and spin polarized calculations [SOLVED]

Found that the spin tutorial potential file (26fe.pspnc) had 8 valance electrons, while PAW treats 16 valance electrons. generated new paw potential with 8 valance electrons (4s2-3d6) (see attached file). This one atleast started working for spin polarisation, though the magnetisation value is still...
by rajaraman
Sun Sep 23, 2018 8:26 am
Forum: Pseudopotentials and PAW datasets
Topic: PAW dataset and spin polarized calculations [SOLVED]
Replies: 3
Views: 1493

PAW dataset and spin polarized calculations [SOLVED]

I was testing spin polarised tutorials as I need to work with Fe based systems. while the abinit provided normconserving PSP is working exactly as given in tutorial, paw potential does not give spin polarisation. Am I missing additional settings? here is the "occ" info from outputs. PSPNC ...