[Wien] surface with mBJ

2012-01-05 Thread archieve mail
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[Wien] PBS

2012-01-05 Thread Florent Boucher
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[Wien] PBS

2012-01-05 Thread Peter Blaha
I've never done this myself, but as far as I know one can define a "prolog" script in all those queuing systems and this prolog script should ssh to all assigned nodes and kill all remaining jobs of this user. Am 05.01.2012 10:17, schrieb Florent Boucher: > Dear Yundi, > this is a known limitatio

[Wien] surface with mBJ

2012-01-05 Thread Peter Blaha
In principle you are doing it ok. Are you using the latest mbj routines with all updates discussed in the mailing list ? Still, I could imagine that in the surface region (low density) the mBJ potential diverges somehow, but I don't know this. Are the Fourier coefficients of Vxc (printed in cas

[Wien] PBS

2012-01-05 Thread Laurence Marks
As Florent said, this is a known issue with some (not all) versions of ssh, and it is also a torque bug. What you have to do is use mpirun instead of ssh to launch jobs which I think you can do by setting the MPI_REMOTE/USE_REMOTE switches. I think I posted how to do this some time ago, so please s

[Wien] PBS

2012-01-05 Thread Peter Blaha
It is NOT true that queuing systems cannot do the "WIEN2k style". We have two big clusters and run on them all three types of jobs, i) only ssh (k-parallel), ii) only mpi-parallel (no mpi) and also of mixed type. And of course the administrators configured the "sun grid engine" so that it makes s

[Wien] spin moment in case.scf and case.scfdmup

2012-01-05 Thread Bin Shao
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[Wien] spin moment in case.scf and case.scfdmup

2012-01-05 Thread Peter Blaha
Check case.scf2up/dn. From the differences in these files you can also get the spin moment (and also decomposed into s,p,d,.. from :QTLxxx) It should agree with lapwdm. Am 05.01.2012 15:53, schrieb Bin Shao: > Dear all, > > I intend to calculate the orbital moment and MAE by using Force theorem.

[Wien] PBS

2012-01-05 Thread Laurence Marks
I gave a slightly jetlagged response -- for certain WIEN2k style works fine with all queuing systems. But...it may not fit how the queuing system has been designed and admins may not be accomodating. My understanding (second hand) is that torque is designed to work well with openmpi for accounting