Re: [Wien] Optical properties with SO coupling

2017-10-03 Thread Jaroslav Hamrle
Dear Lokanath, I dont know why you have just two outgoing columns in the case.outputjointup. I always calculate full permittivity tensor from both case.inop and the case.injoint. And it always works fine for me. In the case of the case.inop, calculation of full optical tensor means calculati

Re: [Wien] Optical properties with SO coupling

2017-10-03 Thread Fecher, Gerhard
I can not reproduce your problem, I always receive ALL columns that I ask for in case.inop (indeed the number of columns in case.injoint should match) did you change your case.inop between the steps you performed and forgot to change the number of choices ? Ciao Gerhard DEEP THOUGHT in D. Ada

Re: [Wien] Optical properties with SO coupling

2017-10-03 Thread lokanath patra
Dear Karel and Hamrle, Thank you for your reply. I have followed the steps already you have mentioned. I used switch 6 and obtained the plasma frequency. Then used it in case.inkram as my system is a metal. Then again I used switch 4 in case.injoint file and did the calculations before proceedin

Re: [Wien] Optical properties with SO coupling

2017-10-03 Thread Jaroslav Hamrle
Hallo, to calculate optical properties of Ni, after calculating electronic structure being spin-polarized and being with spin-orbit, do: 1) create both case.inop (your file looks correct) and case.injoint Example of case.injoint is: example of case.injoint ===     1     

Re: [Wien] Optical properties with SO coupling

2017-10-03 Thread Karel Vyborny
After optic, you proceed with joint and kram (see User Guide). Cheers, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Wed, 4 Oct 2017, lokanath patra wrote: Dear Wien2K experts, I am trying to calculate the optical p

[Wien] Optical properties with SO coupling

2017-10-03 Thread lokanath patra
Dear Wien2K experts, I am trying to calculate the optical properties of Ni with SO coupling. I have prepared my case.inop file which looks like 9 1 number of k-points, first k-point -5.0 3.0 Emin, Emax for matrix elements, NBvalMAX 3 number of choices (columns in *outm

Re: [Wien] Electron density plot in 111&110 plane.

2017-10-03 Thread Gavin Abo
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08516.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08572.html On 10/3/2017 3:14 AM, Krishnaveni. S wrote: Dear Wien 2k users. I am working on Heusler alloys.To plot electron density for 100 plane is given us

Re: [Wien] Spin Magnetic susceptibility

2017-10-03 Thread karima Physique
Thank you very much Dr. Martin Pieper for your well explained reply. 2017-10-03 16:41 GMT+02:00 pieper : > My two cent on this: > > Spins of itinerant electrons or, more specifically, electrons in the > immediate vicinity of the Fermi surface usually will dominate the magnetic > field response at

Re: [Wien] Spin Magnetic susceptibility

2017-10-03 Thread pieper
My two cent on this: Spins of itinerant electrons or, more specifically, electrons in the immediate vicinity of the Fermi surface usually will dominate the magnetic field response at T=0 (Pauli susceptibilty) - if there is a Fermi surface, i.e. if you have a metal, and if you do not consider

Re: [Wien] Installation problem

2017-10-03 Thread Laurence Marks
You need an -L"DIR" where "DIR" is wherever OpenBlas is installed (perhaps /usr/local/OpenBlas/lib), similarly for lapack. If a sys admin installed them they would be in a location that is already detected, if you installed them they are probably not. Note, you need an -L entry for each different

[Wien] Electron density plot in 111&110 plane.

2017-10-03 Thread Krishnaveni. S
Dear Wien 2k users. I am working on Heusler alloys.To plot electron density for 100 plane is given user guide.Without using X_Crysden,how to change case.in5 file to plot electron density for 110,&111plane. Thanks all in advance. ___ Wien mailing list Wien

Re: [Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

2017-10-03 Thread tran
Hi, during initialization (init_lapw) only LDA/GGA methods can be used to generate case.clmsum. By default this the GGA PBE. Hartree-Fock is not implemented in the program lstart (called by init_lapw) to calculate the isolated atoms. FT On Tuesday 2017-10-03 10:54, Ding Peng wrote: Date: Tue,

Re: [Wien] Installation problem

2017-10-03 Thread Rajneesh Chaurasiya
Dear Sir, I choose the compiler (gfortran compiler+openblas) and then compiler and linker options (R_LIB) i used -lopenblas -llapack -lpthread. but still found the similar error as previous one. i don't have system admin but also i don't have root password of cluster. 4.o vxc26.o vxclm2.o vxcpw2.

[Wien] X-ray structure factors of independent atom model (IAM) for pure copper by Wien2k

2017-10-03 Thread Ding Peng
Dear Wien2k Users and experts, I am runnning wien2k version 16.0 on my Linux PC with operating system ubuntu 16.04LTS, Intel fortran compiler and Intel MKL library. The purpose of my calculations is to get X-ray structure factors Fg from case.clmsum by lapw3. In order to calculate the X-ray struc

Re: [Wien] Installation problem

2017-10-03 Thread Laurence Marks
Why do you have -llack_lapw -lblas_lapw -llapack_lapw -lblas_lapw ? The "_lapw" at the end is unexpected (almost certainly wrong), and I expect "lack_" is another typo. Please read the error output yourself! N.B., you also have a time problem on your cluster which will mess many things up. Do yo