Search found 10 matches

by bjeon
Tue May 01, 2012 11:33 pm
Forum: Ground state
Topic: [Q]parallel run with gamma point calculations
Replies: 4
Views: 3096

Re: [Q]parallel run with gamma point calculations

I leave some observations regarding gamma point parallelism. 1. For Xeon desktop (6corexhyperthread=12 threads) with intel fortran compiler didn't yield (?) any speed up in gamma point parallelism. 2. For AMD Opteron(tm) Processor 6176, 48 cores, with open64 5.0, 45x45x216 ngfft size problem, parall...
by bjeon
Wed Feb 22, 2012 7:04 pm
Forum: Configuring and compiling ABINIT
Topic: [Q][SOLVED] open64 for abinit?
Replies: 8
Views: 6040

Re: [Q] open64 for abinit?

Using abinit 6.12.1 and open64 5.0, abinit could have been installed. Thanks abinit developers for the effort. Also I leave the configure commands I used as references. ByoungSeon ******** install openmpi -> then install abinit 6.12.1 1) install openmpi 1.4.5 using open64 5.0 $ ./configure --prefix=...
by bjeon
Tue Jan 24, 2012 2:55 am
Forum: Ground state
Topic: [Q]parallel run with gamma point calculations
Replies: 4
Views: 3096

Re: [Q]parallel run with gamma point calculations

Hi. Thanks for the comments and help. Yes, I have been testing the jobs on SMP or multiple-core machines, not distributed environment. But the still efficiency is not good. Or do I need any other compiling options? I used a following command for configuration. ./configure --enable-mpi --with-mpi-lev...
by bjeon
Wed Dec 28, 2011 9:07 pm
Forum: Ground state
Topic: [Q]parallel run with gamma point calculations
Replies: 4
Views: 3096

[Q]parallel run with gamma point calculations

Hi, I am testing surface problems with large vacuum space. Using gamma point (kpt=0,0,0,) run, I am trying to run parallel run calculations as: # for 2-CPU run paral_kgb 1 npkpt 1 npband 2 npfft 1 bandpp 1 Because there is a single K-point, npkpt is given as 1. I am trying to configure npband or npf...
by bjeon
Mon Nov 14, 2011 9:58 pm
Forum: Configuring and compiling ABINIT
Topic: [Q][SOLVED] open64 for abinit?
Replies: 8
Views: 6040

Re: [Q] open64 for abinit?

Hi, thanks for the comment. Seems that some of source codes need to be modified. Anyway, I hope that new compiler may solve the issue - even though I tried before with 6.8.1. If you post the result when you're done, it will be great help. Best regards, ByoungSeon Hi ByoungSeon, for information, I su...
by bjeon
Wed Nov 09, 2011 8:46 pm
Forum: Response calculations
Topic: PAW for dielectric constant?
Replies: 3
Views: 4035

PAW for dielectric constant?

I am trying to calculate dielectric constant of oxides using PBE0 (EECE) hybrid functional + PAW pseudopotential. Does abinit (6.10.1?) support dielectric constant calculation with PBE0 + PAW combination? I tried to use PBE PAW pseudopotential for trf1_5.in tutorial example but it failed, yielding :...
by bjeon
Wed Nov 02, 2011 9:00 pm
Forum: Configuring and compiling ABINIT
Topic: [Q][SOLVED] open64 for abinit?
Replies: 8
Views: 6040

[Q][SOLVED] open64 for abinit?

Hi, I am trying to install abinit using open64 compiler, with AMD processors. Has anyone made with open64? It seems that abinit configure script doesn't recognize openf95. I used as: export FC=/home/xx/open64-4.2.4/bin/openf95 export F90=/home/xx/open64-4.2.4/bin/openf95 export CC=/home/xx/open64-4....
by bjeon
Tue Sep 06, 2011 8:01 pm
Forum: Ground state
Topic: unitcell optimization with exact exchange
Replies: 0
Views: 1477

unitcell optimization with exact exchange

Hi, I am calculating V2O5 unit-cell using screened exchange (EECE). For an optimized structure, I am running as: 1. ionmov = 2, optcell=0 After convergence, 2. ionmov = 2, optcell=2 Without EECE, abinit predict the unit-cell close to experimental data. But when EECE option is on, unit-cell volume in...
by bjeon
Thu Aug 18, 2011 8:42 pm
Forum: Ground state
Topic: partial dos print error
Replies: 1
Views: 2707

partial dos print error

Hi - I have been working with PAW potentials for the study of metal-oxides. I compiled open-mpi 1.4.3 and abinit. 6.8.1 using gcc/gfortran 4.5.2. I am using prtdos 3 to plot partial dos plot, and it works sometimes or not. When failed screen out shows: -----------------------------------------------...
by bjeon
Sat Jan 29, 2011 10:06 pm
Forum: Ground state
Topic: LSDA option - difference of up/dn spin
Replies: 1
Views: 2676

LSDA option - difference of up/dn spin

Hi, I am a newbie to abinit and would like to ask regarding LSDA options. The unitcell (vo2) is paramagnetic and I am trying to use LSDA, different spin up/down density. Spin polarization is active using nsppol=2 but is there any other option in which I can employ the difference of spin up/down? I m...