[Wien] multilayers

Yes! -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Mon, Feb 8, 2010 at 8:36 AM, wrote: > > I?m studying multilayers and I need information about crystallin

[Wien] [Wien2k Users] SGE Queuing System

) you jobs will use. For this reason, w2web is very complicated. 4. Here is a sample of job file for sge engine http://www.wien2k.at/reg_user/faq/sge.job Hope you can get a idea of making job file. ------ Duy Le PhD Student Department of Physics Universi

[Wien] Force Convergence criterion during SCF

Maybe due to the symmetry, there is no force. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" 2010/1/13 Ghosh SUDDHASATTWA : > Dear Wien2k users, > > I did S

[Wien] some comments on parallel execution of wien2k

Thank you. Those are interesting finding, especially the first one. I haven't dug that deep into the code after finding the alternative way. Marry Xmas. ------ Duy Le PhD Student Department of Physics University of Central Florida. "Men don&#

[Wien] [Wien2k users] Installation of Gnuplot

I think you need ghostview to display. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" On Sun, Nov 29, 2009 at 5:50 AM, Ghosh SUDDHASATTWA wrote: > [Suddhasattwa

[Wien] k-Point Parallel

--r--). authorized_keys should have only -rw--. (you should have done instead: cat id_rsa.pub >> authorized_keys) You just need to: chmod go-rwx ~/.ssh.authorized_keys Good luck! ------ Duy Le PhD Student Department of Physics University of C

[Wien] High Temperature DFT

total energy.Correct me if I am wrong. ------ Duy Le PhD Student Department of Physics University of Central Florida. 2009/10/12 Debojyoti Mukherjee > Dear User, > I am new to the DFT calcualtion and I want to know whether there is any way > to do hi

[Wien] c/a ratio optimization

For very highly symmetric system, there is no force. For doing volume optimization, if you have web interface, just follow page 28 in the userguide, there would be no problem. -- Duy Le PhD Student Department of Physics University of Central

[Wien] parallel calculation stops waiting for a pass in ssh root@localhost

y/ricardo/ricardo.htm > > --------- > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- -- Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091002/8385fde2/attachment.htm>

[Wien] MPI problem for LAPW2

; possible, but still surprising.) Have a look at /proc/meminfo and if > you are running ganglia look at your memory records. You need > something like 2Gb per core and more might be better for newer > systems; with 1Gb or less per core you can easily run into this sort > of problem. > > 20

[Wien] MPI problem for LAPW2

_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 >> -Wl,-- >> end-group -lpthread -lmkl_em64t -L/share/apps/intel/fce/10.1.008/lib -limf >> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ >> >> Openmpi 1.2.6 >&g

[Wien] MPI problem for LAPW2

.machines lapw0:compute-0-2:4 1:compute-0-2:4 granularity:1 extrafine:1 lapw2_vector_split:1 ------ Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed

[Wien] Installation problem on RHEL3

tp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > - Duy Le PhD Student Department of Physics University of Central Florida. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090929/75316ebd/attachment-0001.htm>