Re: [Wien] L'approximation MBJ

This work may be of interest.  http://prb.aps.org/abstract/PRB/v86/i19/e195106 José A. Camargo Martínez Estudiante Doctorado en Ciencias - Física DEPARTAMENTO DE FÍSICA CINVESTAV - MÉXICO D.F. De: Sameh noui sameh.n...@gmail.com Para:

[Wien] OMP_NUM_THREAD

Hi. We install  Wien2k (serial mode) in a server with 64 processors  (Workstation AMD Opteron 6328 4X16 ). In  bashrc we defined OMP_NUM_THREAD=58. When we run run_lapw (Kmax=7 and  N° of k-points=2000), only 33 processors running.  Why it doesn't run in 58 processors?  J. Camargo.

[Wien] Electronic density for a given K point.

lapw2 -all emin emax? ? ? (where emin/emax should bracket the desired eigenvalue. If the k-point is already in klistm you may simply bracket the eigenvalue very closely, so that no other eigenvalue falls into that region. Am 21.02.2013 05:23, schrieb Jose Alfredo Camargo Martinez: Hi everyone

[Wien] Electronic density for a given K point.

Hi everyone In the plots from paper? DOI:?10.1002/qua.560230435 (P. Blaha and K. Schwarz, Int. J. Quantum Chem. 23, 1535 (1983), it was determined in which case the Ti_d-C_p bonds are either bonding or anti-bonding. In such paper the electronic density for a K point, named Delta (which is in

[Wien] error Lapw0

Hi I get the following error in lapw0, in a process of optimization. In the first cycle did not show this error, this occurs in the second cycle. (I am doing this calculation in parallel mode) STDOUT shows ERROR status in

[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

One solution would be to increase the radii of MT ? Jos? A. Camargo Mart?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. De: Madhav Ghimire ghimire.mpg at gmail.com Para: wien Wien at zeus.theochem.tuwien.ac.at

[Wien] Problems in generating case.struct using shell script and overlapping of spheres with error in lapw1

/17 Jose Alfredo Camargo Martinez sork8686 at yahoo.es One solution would be to increase the radii of MT ? Jos? A. Camargo Mart?nez Estudiante Doctorado en Ciencias - F?sica DEPARTAMENTO DE F?SICA CINVESTAV - M?XICO D.F. De: Madhav Ghimire ghimire.mpg

[Wien] Error in DOS. MBJ(GGA)

?Using MBJ the potential (with optimized parameters lattice obtained from GGA), I want? calculate DOS for GaAs, but at to run x lapw2-qtl-c, I get the following error. Commandline: x lapw2 -qtl -c forrtl: severe (64): input conversion error, unit 1001, file

[Wien] dstart

Indeed, by using their 4feoafm.struct this error appears when running dstart. But I think you are ignoring a warning in lstart (invalid atomic configuration) and a Warning (WARNING: Specified Element 'go' not RHFS), this can be seen in case.outputst. I built the 2. Struct (using the

[Wien] Problem installing MPICH2

at theochem.tuwien.ac.at Para: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Enviado: s?b,28 mayo, 2011 09:33 Asunto: Re: [Wien] Problem installing MPICH2 hi, try export F77=ifort regards Robert On Saturday, May 28, 2011 01:04:42 Jose Alfredo Camargo Martinez wrote: Dear community I

[Wien] Problem installing MPICH2

a hello_world.f then compile it (I think there are some simple makefile examples on the web). 2011/5/28 Jose Alfredo Camargo Martinez sork8686 at yahoo.es: I have already tried: export FC = ifort export F77 = ifort and see the same error /bin/bash: ifort: orden no encontrada (command

[Wien] Optimization of volumen + TB-MBJ potential.

I have a difficulty to perform the optimization of volumen in the silicon (also on Ge) using the TB-MBJ potential. I run Optimize.job, but in one of the cycles get stuck in lapw0! Can you help with this, any ideas? PDTA: There appears no error, just stagnate in one cycle Jos? A. Camargo

[Wien] Problem with Volumen Optimization

Hi To calculate Volume Optimization, I follow the procedure set out in page 28 of the user guide, but I get no graphics. I use Wien2k_11. What is correct procedure? Thanks Jos? A. Camargo -- next part -- An HTML attachment was scrubbed... URL:

[Wien] GaAs: error SCF!!

), and lapw1.def. In the latter case.in1c should be listed. Eventually you have the same problem in x_lapw as was listed before on the mailing list, when automatic determination of complex cases did not work out properly. Am 09.11.2010 18:26, schrieb Jose Alfredo Camargo Martinez: Dear Wien2k

[Wien] GaAs: error SCF!!

: error SCF!! 09 Nov 2010 20:26:10 Jose Alfredo Camargo Martinez wrote: forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Check GaAs.struct, I'm almost sure it is correct. Dear Jose, It's better to send us your struct and in1 files. Best wishes

[Wien] GaAs: error SCF!!

Dear Wien2k users, I build GaAs.struct, SCF run and get the following error: hup: Command not found. Invalid null command. LAPW0 END Invalid null command. forrtl: severe (24): end-of-file during read, unit 5, file /home/sork/WIEN2k/GaASI/GaASI.in1 Image PCRoutine