Search found 9 matches

by hisap-nano
Mon Dec 26, 2016 9:15 am
Forum: Improving ABINIT
Topic: problem on the post treatment of AIMD
Replies: 0
Views: 1101

problem on the post treatment of AIMD

All my beloved! I am trying to run the AIMD implemented in Abinit according to the tutorials. but when i use the diag_moldyn.py to generate the data on pressure, energy, stress and temperature etc, a message like " $ python diag_moldyn.py tmoldyn_01.out Vous n'avez pas de fichier netcdf pour di...
by hisap-nano
Tue Dec 03, 2013 5:52 am
Forum: Ground state
Topic: error in antiferromagnetic structure optimization
Replies: 2
Views: 1396

Re: error in antiferromagnetic structure optimization

Dear Igor

Thank you so much for kind reply,i'm checking the symmetries for the anti-ferromagnetism, maybe i make some mistakes. anyway, thanks again!
by hisap-nano
Fri Nov 29, 2013 10:19 pm
Forum: Ground state
Topic: error in antiferromagnetic structure optimization
Replies: 2
Views: 1396

error in antiferromagnetic structure optimization

Dear All right now, i confront a problem to do the structure optimization for a antiferromagnetic system, austenite. at first, i write a input file according to the tutorial, and an error message comes, it was said that extra input variable should be specified, such as symafm should be -1. however, ...
by hisap-nano
Sat Oct 05, 2013 5:15 am
Forum: Ground state
Topic: [SOLVED] large dilatmx makes code stop with sphereboundary
Replies: 4
Views: 2500

Re: [SOLVED] large dilatmx makes code stop with spherebounda

Hi matthieu

i'm facing a sphereboundary bug when i calculate the energy barrier of diffusion. i read your posts, are you sure the bug can be fixed by changing compiler?
by hisap-nano
Wed Feb 13, 2013 11:14 pm
Forum: Ground state
Topic: The Magnetisation of 25at.%Cu_75at.%Ni alloy
Replies: 0
Views: 1144

The Magnetisation of 25at.%Cu_75at.%Ni alloy

Dear all: i set up a FCC structure with 4 atoms, one of them is Cu, and rest three are Ni. i used this structure to represent ordered 25at.%Cu_75at.%Ni alloy. generally speaking, it is ferromagnetic, but after geometric optimization, the output magnetisation is so small as Magnetisation (Bohr magnet...
by hisap-nano
Wed May 23, 2012 11:58 pm
Forum: Ground state
Topic: [SOLVED] work function of hexagonal Ti
Replies: 0
Views: 1702

[SOLVED] work function of hexagonal Ti

Dear all i encounter a problem when i calculate the work function of hcp Ti. as expected, the potential in the vacuum slab should be smooth, but my results have flucuations for the surfaces of (001) and (100). the potential is only smooth in the vacuum slab for the surface (110). i don't know where ...
by hisap-nano
Fri Jan 13, 2012 2:23 am
Forum: Response calculations
Topic: help for elastic constant calculation
Replies: 1
Views: 1307

help for elastic constant calculation

Dear all i have problem to calculate the elastic constant of Barium. according to the attached input files, the calculation can be done successfully, but when i use anaddb to calculate the elastic constant, there no results were generated by anaddb, i have no idea what's the problem, any suggestions...
by hisap-nano
Tue Dec 20, 2011 12:38 am
Forum: Ground state
Topic: SOLVED:Error in the input file for bandstructure calculation
Replies: 3
Views: 1270

Re: Error in the input file for bandstructure calculation

Hi, Jonathan, thank you so much for your replying. i have solved the problem. as i said i was new on ABINIT, there are some minor mistakes in input files that i have not noticed, thus the second part of my input file cann't be calculated. now the problem is solved after checking the input file care...
by hisap-nano
Sun Dec 18, 2011 4:30 am
Forum: Ground state
Topic: SOLVED:Error in the input file for bandstructure calculation
Replies: 3
Views: 1270

SOLVED:Error in the input file for bandstructure calculation

hello, i am a new about ABINIT, is there anyone who can kindly help me solve the problem about the input file for the bandstructure calculation of metal Be. at first, the structure was optimized, and then bandstructure was calculated based on the optimized structure. according to this consideration,...