Search found 77 matches

by new_986
Mon Nov 05, 2018 11:32 am
Forum: Input file
Topic: Atomic structure relaxation [SOLVED]
Replies: 4
Views: 986

Re: Atomic structure relaxation [SOLVED]

Dear cgs12
see input variables opcell and ionmove ...
best wishes

Nawzad
by new_986
Mon Nov 05, 2018 10:05 am
Forum: GW
Topic: pressure dependence of band gap [SOLVED]
Replies: 5
Views: 3447

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 Dear ...
by new_986
Fri Nov 02, 2018 9:47 am
Forum: Input file
Topic: How I get optimized structure in tetragonal phase
Replies: 12
Views: 6782

Re: How I get optimized structure in tetragonal phase

Hello
I know this post is not new, but have you guys solved the problem? because I have the same problem with tetragonal perovskite structure. it is turning to cubic
any help plz?

Nawzad
by new_986
Thu Nov 01, 2018 8:39 am
Forum: Input file
Topic: Optimization of the tetragonal phase?
Replies: 0
Views: 519

Optimization of the tetragonal phase?

Hi everybody I am trying to optimize the tetragonal phase under 5 GPa pressure, but the relaxed atomic coordinates and optimized unit cell dimensions turns to cubic phase (c/a=1), while it should stay a tetragonal the following is my input file #Datasets: convergence on ecut #ndtset 16 #Cell and ato...
by new_986
Mon Oct 29, 2018 8:42 am
Forum: Ground state
Topic: Phase transition under pressure?
Replies: 4
Views: 1059

Phase transition under pressure?

Hello everybody I am trying to investigate properties of a perovskite compound, experimentally phase undergoes through transition at 4 GPa, I also increase the pressure and I do relaxation to the unit cell for all pressures up to 10 GPa, but my structure keeps the same which is cubic (doesn't underg...
by new_986
Tue Oct 02, 2018 12:39 pm
Forum: GW
Topic: pressure dependence of band gap [SOLVED]
Replies: 5
Views: 3447

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 Dear ...
by new_986
Fri Sep 14, 2018 11:56 am
Forum: GW
Topic: pressure dependence of band gap [SOLVED]
Replies: 5
Views: 3447

Re: pressure dependence of band gap [SOLVED]

Dear Eric Yes band gap reduces with increasing of pressure...but I have seen in references, for example, for CsPbI3 phase transition happens from cubic to orthohombic before 0.4 Gpa, But I have increased pressure up to 1 Gpa, my question is, How I know when phase changes in abinit? Thanks for replyi...
by new_986
Tue Aug 28, 2018 11:02 am
Forum: GW
Topic: pressure dependence of band gap [SOLVED]
Replies: 5
Views: 3447

pressure dependence of band gap [SOLVED]

Hi all I want to calculate band gap of a perovskite structure at different pressures, first I did cell optimization of different pressures, then I used optimized lattice constant and relaxed atomic coordinates as inputs to calculate band gap As it's known band gap should increase with increasing pre...
by new_986
Fri Aug 03, 2018 10:23 am
Forum: Response calculations
Topic: Elastic properties
Replies: 7
Views: 2838

Re: Elastic properties

Hi Nawzad, what does "gamma point is not relaxed" mean? Do you get something absurd, 10% off, 20%? Also, first tell us how close you are in lattice and structure. Some datasets may have "finished" all of their iterations, but if the tolerance is not satisfied the results will be...
by new_986
Mon Jul 30, 2018 10:39 am
Forum: Response calculations
Topic: Elastic properties
Replies: 7
Views: 2838

Re: Elastic properties

Dear Matthieu
Thanks for the reply
My results ( Elastic Tensors) do not agree with other available results ...
I have did convergence to ecut, kpt and pawecutdg...
I will increase nband and above input variables...
but optimization finishes without any warning .
Thanks


Nawzad
by new_986
Sun Jul 29, 2018 8:42 am
Forum: Response calculations
Topic: Elastic properties
Replies: 7
Views: 2838

Elastic properties

Hi everybody I am trying to calculate elastic properties of CsPbBr3, I do relaxation to the cell using the following input: ndtset 2 # There are 2 datasets in this calculation # Set 1 : Internal coordinate optimization ionmov1 2 # Use BFGS algorithm for structural optimization ntime1 15 # Maximum nu...
by new_986
Mon Jul 23, 2018 9:19 am
Forum: Response calculations
Topic: Segmentation fault (core dumped) problem in NLO calculation [SOLVED]
Replies: 5
Views: 3864

Re: Segmentation fault (core dumped) problem in NLO calculat [SOLVED]

Hi
I know this post is not new, but have anybody solved the problem? I have the same problem with abinit 8.6.3

Regards

Nawzad
by new_986
Wed May 02, 2018 11:54 pm
Forum: Configuration
Topic: 1 processor is faster than 8 processor?!!!!!!!
Replies: 8
Views: 2421

Re: 1 processor is faster than 8 processor?!!!!!!!

Dear Eric Without enable openmpi? you meam not parallelism? if you mean that, it works with running command ( abinit <xx.files>) but very slow because my computer is not powerful I have reinstalled again and confgured using the following command ./configure FC=mpifort CC=mpicc --enable-openmp I have...
by new_986
Mon Apr 30, 2018 9:00 pm
Forum: Configuration
Topic: 1 processor is faster than 8 processor?!!!!!!!
Replies: 8
Views: 2421

Re: 1 processor is faster than 8 processor?!!!!!!!

Dear Eric

I did that but still same problem I have
I believe i have did configure not correct
with such environment, can you give me an idea about configuring?

Thanks

Nawzad
by new_986
Sun Apr 29, 2018 11:30 pm
Forum: Configuration
Topic: 1 processor is faster than 8 processor?!!!!!!!
Replies: 8
Views: 2421

Re: 1 processor is faster than 8 processor?!!!!!!!

Dear Nawzad, You have enabled OpenMP in the configure flags (--enable-openmp). Did you submit your calculation using MPI only, both MPI/OpenMP or only OpenMP? Check also what is your OMP_NUM_THREADS value on your machine, because if it is not 1 and that your running only MPI, you will find that 1 C...
by new_986
Sun Apr 29, 2018 2:00 pm
Forum: Configuration
Topic: 1 processor is faster than 8 processor?!!!!!!!
Replies: 8
Views: 2421

1 processor is faster than 8 processor?!!!!!!!

Hi everybody I have installed abinit in parallel on my computer which have the following environment: cpu description: CPU product: Intel(R) Core(TM) i7-4790 CPU @ 3.60GHz bus info: cpu@0 version: Intel(R) Core(TM) i7-4790 CPU @ 3.60GHz 8 processor 16 GB RAM and the log file is attached The problem ...
by new_986
Tue Apr 03, 2018 11:31 pm
Forum: Input file
Topic: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]
Replies: 6
Views: 1222

Re: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]

Dear Eric
I have found the problems with my input ..nbands also was not enough...Thanks :)
by new_986
Fri Mar 30, 2018 5:25 pm
Forum: Input file
Topic: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]
Replies: 6
Views: 1222

Re: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]

ebousquet wrote:Dear Nawzad,
What do you mean by "not the correct result"?
Best wishes,
Eric

Dear Eric

I meant it doesn't give me the correct band structure, just a weird structure

and
I have corrected Rprim to 1 , but stil doesn't work
by new_986
Sun Mar 25, 2018 4:33 pm
Forum: Input file
Topic: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]
Replies: 6
Views: 1222

Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]

HI Everybody I am trying to calculate band structure of Cu2ZnSnS4 Kesterites structure, The attached file is my input file abinit is running but doesn't give me correct results,my questions are 1. I gave it same shifts of zinc-blende structure, is that correct? 2. I gave it same sampling of k points...
by new_986
Thu Feb 22, 2018 9:32 am
Forum: Ground state
Topic: quaternary zinc blend compound
Replies: 1
Views: 644

quaternary zinc blend compound

Hello everybody I am trying to do DFT calculations to a quaternary zinc blend compound using abinit, I have gave 4 atoms to the input file, one atom of each kind with coordinates xangst 0.0 0.0 0.0 0.00000 2.82685 2.82685 2.82685 2.82685 0.00000 1.41342 1.41342 1.41342 but I am getting wrong result!...
by new_986
Sun Mar 05, 2017 10:51 am
Forum: GW
Topic: Error--Band structure of WZ-GaN
Replies: 0
Views: 560

Error--Band structure of WZ-GaN

Hi everybody I am trying to calculate the band structure of WZ-GaN using GW method, but after a while of running it stopes and gives me the following warnings , comment and error: !WARNING message: | The value ecutwfn= 0.400000E+01 given in the input file leads to the same values for nshwfn and npww...
by new_986
Mon Feb 13, 2017 1:20 pm
Forum: Configuration
Topic: Installation error (no Fortran compiler available) [SOLVED]
Replies: 2
Views: 1655

Re: Installation error (no Fortran compiler available) [SOLVED]

hi
thanks for replying
it worked thanks a lot

regards
by new_986
Sat Feb 11, 2017 5:12 pm
Forum: Configuration
Topic: Installation error (no Fortran compiler available) [SOLVED]
Replies: 2
Views: 1655

Installation error (no Fortran compiler available) [SOLVED]

Hi everybody I was working on abinit using fedora 10 long time ago and i was installing abinit using usual way easily now i have trying to install a new virsion of abinit on fedora 25, i get the following error , checking for gfortran... no checking for g95... no checking for xlf95... no checking fo...
by new_986
Thu Jul 07, 2011 9:44 am
Forum: Ground state
Topic: Murnaghan equation for lattice parameters???
Replies: 2
Views: 1560

Re: Murnaghan equation for lattice parameters???

Well, you can determine the lattice constants the way you say, but I think it is much easier and more robust to use the ionmov and optcell inputs. Is there a reason why you are doing it directly without making use of ionmov and optcell? Secondly, the Murnahan eqn is not coded in abinit, what you wo...
by new_986
Sat Jun 25, 2011 4:50 pm
Forum: Ground state
Topic: Murnaghan equation for lattice parameters???
Replies: 2
Views: 1560

Murnaghan equation for lattice parameters???

Hi everybody... I'm trying to determine lattice constant (a) for BN by calculating the total energy for different values of a using ABINIT, then chose the one which correspond the minimum value of energy, Is this convenient way to determine a ?? the second question, Is Murnaghan equation implemented...