Search found 73 matches
- Mon Oct 29, 2018 8:42 am
- Forum: Ground state
- Topic: Phase transition under pressure?
- Replies: 4
- Views: 3581
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...
- Tue Oct 02, 2018 12:39 pm
- Forum: Many-body perturbation theory
- Topic: pressure dependence of band gap [SOLVED]
- Replies: 5
- Views: 7875
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 ...
- Fri Sep 14, 2018 11:56 am
- Forum: Many-body perturbation theory
- Topic: pressure dependence of band gap [SOLVED]
- Replies: 5
- Views: 7875
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...
- Tue Aug 28, 2018 11:02 am
- Forum: Many-body perturbation theory
- Topic: pressure dependence of band gap [SOLVED]
- Replies: 5
- Views: 7875
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...
- Fri Aug 03, 2018 10:23 am
- Forum: Response calculations
- Topic: Elastic properties
- Replies: 7
- Views: 6516
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...
- Mon Jul 30, 2018 10:39 am
- Forum: Response calculations
- Topic: Elastic properties
- Replies: 7
- Views: 6516
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
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
- Sun Jul 29, 2018 8:42 am
- Forum: Response calculations
- Topic: Elastic properties
- Replies: 7
- Views: 6516
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...
- Mon Jul 23, 2018 9:19 am
- Forum: Response calculations
- Topic: Segmentation fault (core dumped) problem in NLO calculation [SOLVED]
- Replies: 5
- Views: 8478
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
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
- Wed May 02, 2018 11:54 pm
- Forum: Configuring and compiling ABINIT
- Topic: 1 processor is faster than 8 processor?!!!!!!!
- Replies: 8
- Views: 5846
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...
- Mon Apr 30, 2018 9:00 pm
- Forum: Configuring and compiling ABINIT
- Topic: 1 processor is faster than 8 processor?!!!!!!!
- Replies: 8
- Views: 5846
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
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
- Sun Apr 29, 2018 11:30 pm
- Forum: Configuring and compiling ABINIT
- Topic: 1 processor is faster than 8 processor?!!!!!!!
- Replies: 8
- Views: 5846
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...
- Sun Apr 29, 2018 2:00 pm
- Forum: Configuring and compiling ABINIT
- Topic: 1 processor is faster than 8 processor?!!!!!!!
- Replies: 8
- Views: 5846
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 ...
- Tue Apr 03, 2018 11:31 pm
- Forum: Ground state
- Topic: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]
- Replies: 6
- Views: 4885
Re: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]
Dear Eric
I have found the problems with my input ..nbands also was not enough...Thanks
I have found the problems with my input ..nbands also was not enough...Thanks
- Fri Mar 30, 2018 5:25 pm
- Forum: Ground state
- Topic: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]
- Replies: 6
- Views: 4885
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
- Sun Mar 25, 2018 4:33 pm
- Forum: Ground state
- Topic: Band structure of Kesterites Cu2ZnSnS4 ? [SOLVED]
- Replies: 6
- Views: 4885
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...
- Thu Feb 22, 2018 9:32 am
- Forum: Ground state
- Topic: quaternary zinc blend compound
- Replies: 1
- Views: 1608
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!...
- Sun Mar 05, 2017 10:51 am
- Forum: Many-body perturbation theory
- Topic: Error--Band structure of WZ-GaN
- Replies: 0
- Views: 1864
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...
- Mon Feb 13, 2017 1:20 pm
- Forum: Configuring and compiling ABINIT
- Topic: Installation error (no Fortran compiler available) [SOLVED]
- Replies: 2
- Views: 4523
Re: Installation error (no Fortran compiler available) [SOLVED]
hi
thanks for replying
it worked thanks a lot
regards
thanks for replying
it worked thanks a lot
regards
- Sat Feb 11, 2017 5:12 pm
- Forum: Configuring and compiling ABINIT
- Topic: Installation error (no Fortran compiler available) [SOLVED]
- Replies: 2
- Views: 4523
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...
- Thu Jul 07, 2011 9:44 am
- Forum: Ground state
- Topic: Murnaghan equation for lattice parameters???
- Replies: 2
- Views: 2664
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...
- Sat Jun 25, 2011 4:50 pm
- Forum: Ground state
- Topic: Murnaghan equation for lattice parameters???
- Replies: 2
- Views: 2664
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...
- Sat Jun 25, 2011 4:42 pm
- Forum: Ground state
- Topic: Reciplocal space?
- Replies: 2
- Views: 2411
Re: Reciplocal space?
Thanks a lot
- Sun Jun 05, 2011 12:14 pm
- Forum: Ground state
- Topic: Perdew-Wang92 functional??
- Replies: 2
- Views: 2392
Re: Perdew-Wang92 functional??
Thanks dear
- Sat Jun 04, 2011 1:12 pm
- Forum: Ground state
- Topic: Reciplocal space?
- Replies: 2
- Views: 2411
Reciplocal space?
Hi everybody...
Why we use the reciprocal (k space) in our calculations and we don't use the real space?
Thanks
Why we use the reciprocal (k space) in our calculations and we don't use the real space?
Thanks
- Fri May 20, 2011 10:24 am
- Forum: Ground state
- Topic: Perdew-Wang92 functional??
- Replies: 2
- Views: 2392
Perdew-Wang92 functional??
Hi everybody...
could anyone tell me the form of the Perdew-Wang92 correlation functional please?
I don't know how look it in abinit
Thanks
Nawzad A.
could anyone tell me the form of the Perdew-Wang92 correlation functional please?
I don't know how look it in abinit
Thanks
Nawzad A.