Search found 10 matches
- 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...
- 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=...
- 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...
- 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...
- 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...
- 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 :...
- 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....
- 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...
- 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: -----------------------------------------------...
- 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...