[Wien] DOS unit

, Salman Zarrini Chemical Engineering Department Drexel University Philadelphia, PA, US. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com

Re: [Wien] Crystal field splitting

+++ Dear Martin and Delamora, Many thanks for your answer, actually, controversial state for me here is 3d orbitals of Ni elements crystalline together with boron in a orthorhombic structure, Pnma space group. I can see different kind of point group in

[Wien] Crystal field splitting

Dear Wien2k users, I was wondering that how can I find out which kinds of crystal field splitting (Octahedral, Tetrahedral, Pentagonal bipyramidal,...) have been applied on my bulk metallic structure? Best regards, Salman ___ Wien mailing list

Re: [Wien] Wien Digest, Vol 107, Issue 6

. And also, for me a Ferrimagnetic looks like a Spin unrestricted configuration ... . Best regards, Salman Zarrini +++ You are asking an impressive list of things and it is not easy to answer them. You would need a complete master course for this. 1) Let me

[Wien] Bridging from Physics to Chemistry

for O2 molecule. Cheers, Salman Zarrini + [Hide Quoted Text] Subject: [Wien] Bridging from Physics to Chemistry +++ Dear Wien2k users, I get always confused while bridging from Physics to Chemistry

Re: [Wien] Wien Digest, Vol 107, Issue 6 (Bridging from Physics to Chemistry)

Roald Hoffmann in my archive. Cheers, Salman Zarrini +++ I guess that you are a chemist (may I ask your main subject?) trying to follow a road to solid state physics. Wellcome to the road. May be you will find useful the book by Roald Hoffmann that tries to introduce

Re: [Wien] Bridging from Physics to Chemistry

kelvin is the temperature considered in all the DFT level calculations and codes, and in another hand we know that paramagnetic behavior shows up at higher than specific temperatures like curie and neel in solid states Best regards, Salman Zarrini

[Wien] Bridging from Physics to Chemistry

treated in a plane wave code like Wien2k. To start, I can just say: doing a non-spin polarized calculation in for example Wien2k (run_lapw) equals to a Closed shell calculation. And also, for me a Ferrimagnetic looks like a Spin unrestricted configuration ... . Best regards, Salman Zarrini

[Wien] Force on frozen atoms in a MSR1a

the force convergence threshold, and so, the job is still running. So, I was wondering if the frozen atoms are included from force convergence in a MSR1a minimization? If so, is there any way to exclude frozen atoms and if does it make sense? Cheers, Salman Zarrini

[Wien] Restoring a MSR1a

+ Dear Wien2k user, I have a converged MSR1a calculation of a single water molecule on top of a partly free (partly frozen) surface while the initial distance between them is d1, I want to recalculate exactly the same job

[Wien] CPU usage

+++ Dear Wien2k user, I was wondering why CPU usage in my machine oscillates around 200 in lapw12, although, The OMP_NUM_THREADS equals to 1 in my .bashrc (export OMP_NUM_THREADS=1)? P.S.setenv USE_REMOTE 0 in the parallel_options.

[Wien] Number of surface dangling bonds

Dear Wien2k users, The rates of surface dangling bonds can be represented in the surfaces energy, however, I was wondering if there are any other ways to number the surface dangling bonds of a multi-element metallic surface? Cheers, Salman ___

[Wien] TOT to FOR in case.in2 -I

Dear Wien2k user, I was wondering why TOT would switch to FOR in case.in2-files despite using -I flag? Cheers, Salman

Re: [Wien] TOT to FOR in case.in2 -I

The change of TOT to FOR is controlled by the -fc option. The meaning of -I is that FOR is switched back to TOT at the start of a new scf cycle. If -fc is present, than it will switch to FOR again for the last iteration of that scf cycle. Stefaan

[Wien] WARN : bad integral in ELNES

= La= l= i= 0Typ= I= 0.18E-02err = 0.35E-04 or 2% q= 0.36E+00 :WARN : bad integral E= La= l= i= 0Typ= I= -0.76E-02err = 0.14E-03 or 2% q= 0.36E+00 Sincerely yours, Salman Zarrini E-mail: salman.zarr...@tu-darmstadt.de

[Wien] RMT

Dear Wien2k user, I would be appreciated if anybody could answer two below questions concerning to the muffin-tin radius(RMT): 1. The RMT should be usually reduced for some percent in surface relaxation(MSR1a) as we know, however, for a correct comparison of some physical

Re: [Wien] Insufficient virtual memory - LAPW2

version) has restricted some resources for the users. Use limit or ulimit commands to find out/set these values or ask your sys-admin. Am 08.10.2013 18:54, schrieb Salman Zarrini: == Dear Wien2k user, Wien2k-12 is running

[Wien] Insufficient virtual memory - LAPW2

== Dear Wien2k user, Wien2k-12 is running in our machines which have enough memory as it is clear below, however, all the jobs (even a very small one)are crashed in LAPW2 either in k-point parallel or nonparallel mode

[Wien] Plane average potential for surface

? Actually, I would like to plot Plane average potential respect to Z for a slab-vacuum model. So, any suggestions would be appreciated in advance. Cheers, Salman Zarrini E-mail: salman.zarr...@tu-darmstadt.de ___ Wien mailing list Wien