Re: [Wien] OS and processor instruction error

2016-06-09 Thread Peter Blaha
sgroup is a C-program. Thus it has nothing to do with the ifort-conmpiler options, but with your C-compiler. Did you use icc or just cc ?? It is probably best to leave it as set in the default. Am 06.06.2016 um 04:50 schrieb Gavin Abo: The Intel compiler probably was not able to detect

[Wien] fatband in local coordinate axis

2016-06-09 Thread Yundi Quan
Is the following procedure correct for plotting fat band in local coordinate system? Fisrt edit case.inq Second: x lapw1 -band Third: x qtl -band finally x spaghetti ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] :WAR : LOPW-exhausted for atom ...

2016-06-09 Thread Luis Ogando
Dear Wien2k community, I am trying to optimize a cubic structure with MSR1a and I am getting the following message in practically all the SCF cycles. :WAR : LOPW-exhausted for atom 11 PASS 1 had to reduce check 0.01 After checking it in the mailing list and noticing that the PASS

[Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-09 Thread Abderrahmane Reggad
Dear wien2k users I have read that the antiferromagnetic ordering is accompanied with a little structural distortion as in the case of NiO. This latter is characterized by a distortion from NaCl to rhomboherdral structure; but for the chromide Cr the structure is still cubic when there is a

[Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-09 Thread ABDERRAHMANE REGGAD
Dear wien2k users I have read that the antiferromagnetic ordering is accompanied with a little structural distortion as in the case of NiO. This latter is characterized by a distortion from NaCl to rhomboherdral structure; but for the chromide Cr the structure is still cubic when there is a

[Wien] Regarding XAS calculations in WIEN2K

2016-06-09 Thread sikander Azam
Dear All In XAS calculations, do we include the electric quadrupole transitions. Regards Azam ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] :WAR : LOPW-exhausted for atom ...

2016-06-09 Thread Peter Blaha
This is no problem. Am 06.06.2016 um 16:16 schrieb Luis Ogando: Dear Wien2k community, I am trying to optimize a cubic structure with MSR1a and I am getting the following message in practically all the SCF cycles. :WAR : LOPW-exhausted for atom 11 PASS 1 had to reduce check 0.01

Re: [Wien] :WAR : LOPW-exhausted for atom ...

2016-06-09 Thread Luis Ogando
Dear Prof. Blaha, Thank you very much ! All the best, Luis 2016-06-09 10:07 GMT-03:00 Peter Blaha : > This is no problem. > > > Am 06.06.2016 um 16:16 schrieb Luis Ogando: > >> Dear Wien2k community, >> >>I am trying to optimize a cubic

[Wien] Use of -DParallel+ ?

2016-06-09 Thread Laurence Marks
Does anyone know why line 146 of SRC_lapwso/hsocalc.F has a "+" after the normal Parallel, i.e. #ifdef Parallel+ -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-09 Thread delamora
In NiO the Ni makes an FCC structure, you cannot have an antiferromagnetic arrangement in a triangular lattice (for example in 1,1,1 planes), even less in the FCC, which is triangular in many planes, so there is what is called "geometrical frustration" On the other hand, in Cr you have the "Cr

Re: [Wien] OS and processor instruction error

2016-06-09 Thread halim said
Dear Professor Peter, Thank you for the clarification, I did let it as default, I did not change it and still the same error occur. Le Jeudi 9 juin 2016 15h18, Peter Blaha a écrit : sgroup is a C-program. Thus it has nothing to do with the

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-09 Thread delamora
No, because in NaCl you do not have magnetic moments that want to find order, so there is no frustration In NiO the distortion is a way out of this frustration De: Wien en nombre de Abderrahmane Reggad

[Wien] electronic density

2016-06-09 Thread Dr Antonio Vanderlei dos Santos
- I wonder about: On how to interpret the figures of electronic density. Where do I find references? Thank you - []'s Dr Antonio Vanderlei dos Santos [1] Links: -- [1] http://santoangelo.uri.br ___ Wien mailing list

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-09 Thread Abderrahmane Reggad
Thanks Dr Delamora for your reply Now I inderstand that and according to this raison "geometrical frustration" , is there any structural distortion in the planes (100) and (110) for the NaCl structure. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-09 Thread Abderrahmane Reggad
Thanks again Dr Delamora for your explanation Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Why the antiferromagnetic structure of Cr is still cubic

2016-06-09 Thread delamora
I want to say that the distortion does not completely solve the frustration in NiO The geometric frustration in magnetism is vast subject Cheers Pablo de la Mora De: Wien en nombre de Abderrahmane Reggad

[Wien] Running parallel job with Slurm+intel mpi

2016-06-09 Thread Md. Fhokrul Islam
Dear Wien2k users, I am trying to do some calculation with a large system with mpi version but having problem with running the job. I have compiled Wien2k 14.2 with intel libraries and have generated all mpi executables. But our system requires us to use srun instead of mpirun. So I