[Wien] accuracy problem after running x sgroup

2010-10-23 Thread shamik chakrabarti
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[Wien] Unknown Error message

2010-10-23 Thread Peter Blaha
This message usually means that your case.in1 file is not suitable (or not compatible with the current potential). Check for which atom/l the problem occurs. Your input required to find E-top/e-bottom for this atom/l and it was not able to find that. Is this a fresh calculation after init_lapw

[Wien] accuracy problem after running x sgroup

2010-10-23 Thread Peter Blaha
Are you using WIEN2k_10 ??? It should not happen anymore. Hexagonal lattice ??? min_lapw could have produced atomic positions, which are not completely equivalent anymore (like 0.333 and 0.66) because of rounding errors. Check your atomic positions manually. Am 23.10.2010 06:22,

[Wien] problem with run_lapw for complex cases

2010-10-23 Thread Peter Blaha
It could be, that you are using some WIEN2k_10 version, which has a bug in x_lapw. Either download the most recent version, or check the mailing list. (Most likely a problem with the awk command, which should find inversion symmetry: set cmplx1=`cut -b -6 $file.struct |awk 'BEGIN{c=c};{if ($0

[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')

2010-10-23 Thread Peter Blaha
To fix it I sourced mklvarsem64t.sh, so the $INCLUDE variable became Did you also source the corresponding file for the ifort compiler ? Am 22.10.2010 11:39, schrieb Maxim Rakitin: Dear WIEN2k experts, I tried to compile WIEN2k_10.1 on the cluster of my university (SuSE linux, Xeon 53XX

[Wien] error in run_lapw

2010-10-23 Thread mohaddeseh abbasnejad
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[Wien] WIEN2k_10.1 compilation problem (undefined reference to `__dlsym')

2010-10-23 Thread Maxim Rakitin
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[Wien] Request

2010-10-23 Thread ould mohammed brahim khalil
considerations!! ?couter Lire phon?tiquement -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101023/014c8d6b/attachment.htm

[Wien] error in run_lapw

2010-10-23 Thread Peter Blaha
Maybe a problem with the old compiler / mkl version ? Am 23.10.2010 08:56, schrieb mohaddeseh abbasnejad: Dear Dr. Blaha, Thanks for your reply. I have tested it for some examples including TiC, Rutile TiO2. and in all cases, it has failed to run any more. Yours, On Fri, Oct 22, 2010

[Wien] Request

2010-10-23 Thread Peter Blaha
Use x supercell to generate a film with some vacuum. Am 23.10.2010 13:09, schrieb ould mohammed brahim khalil: I have the honor and pleasure for you the send the message,Mr. Professor I inform you that I am a student searchin laboratory of magnetism and high energy physics in Morocco. I

[Wien] mbj on Diamond

2010-10-23 Thread Saeid Jalali
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[Wien] mbj on Diamond

2010-10-23 Thread Martin Kroeker
I am probably not qualified to comment on what brj.f does, but I do notice that the segmentation fault in line 46 occurs on a line that tries to print tau_falsch when no value has ever been assigned to this variable. You could try inserting the line tau_falsch = 0D0 before the IF RHO.GT.1.D-18

[Wien] mbj on Diamond

2010-10-23 Thread Saeid Jalali
Hello Martin, I added the line tau_falsch = 0D0 right before the IF (RHO .GT. 1D-18) THEN in the brj.f subroutine as you would see below: SUBROUTINE BRJ(RHO,GRHO,G2RHO,TAU,VXBRJ,ir) !A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989). !A. D. Becke and E. R. Johnson, J. Chem.