[Wien] job is crashing [lapw2] on cluster

2017-01-17 Thread Dr. K. C. Bhamu
Dear Prof. Peter and experts Greetings!!! This is error is severely reported previously but I could not find a solution. The error occurs after several scf cycles in 2Doptimization case for hexagonal structure ** in cycle 17ETEST: .0626 CTEST: -.97 Fallback to

Re: [Wien] WARNING: K-list has changed

2017-01-17 Thread Dr. K. C. Bhamu
Thank you Gavin for quick reply, I think you mentioned that this was for a 2D optimization. I don't think > you provided the optimize.job file. Did you perhaps have -NI on > run[sp]_lapw in it? The -NI will not remove the case.broyd* files. Not > sure, but perhaps keeping those files could

Re: [Wien] How to use the LIBXC library?

2017-01-17 Thread Gavin Abo
The new version of wien2k is arrived but there is no sufficient information on how to use the new library LIBXC implemented Section 7.1.3 on page 112 of the WIEN2k 16.1 usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] has: Example for PBE with the - global

Re: [Wien] WARNING: K-list has changed

2017-01-17 Thread Gavin Abo
Yes, the patch to fix the problem in the post at that link was incorporated in WIEN2k 16.1. The patch was to remove the following error when WIEN2k was compiled with gfortran: At line 1015 of file mixer.F (unit = 22, file = 'S.scf') Fortran runtime error: Sequential READ or WRITE not allowed

[Wien] How to use the LIBXC library?

2017-01-17 Thread Abderrahmane Reggad
Dear wien developpers The new version of wien2k is arrived but there is no sufficient information on how to use the new library LIBXC implemented and how to combine the different functionals for exchange and correlation to get a result close to the experimental one. Best regards -- Mr:

[Wien] WARNING: K-list has changed

2017-01-17 Thread Dr. K. C. Bhamu
Dear Gavin I am facing same problem case.scf: :WARNING: Density Matrix or Orbital Potential has changed case.scf: :WARNING: K-list has change that you answered in your previous email: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13758.html and Prof. Marks mentioned that

Re: [Wien] How to calculate Band structure and DOS by the onsite hybrid method

2017-01-17 Thread Abderrahmane Reggad
Thanks again Dr Gavin * I see that the procedure in w2web is different from that of terminal * I couldn't understand why use x lapw1 -band -dn -orb when up is selected and use x lapw1 -band -up -orb when dn is selected * Do we make one plot for both spins or one plot for every spin? Best

Re: [Wien] [almost solved but some warning messages are there] problem in 2Doptimize.job or in my method ...

2017-01-17 Thread Dr. K. C. Bhamu
Dear Prof. Gerhard I could solve the nn problem and for the same I send a detailed email which is pending with admin for approval as it is more than 40kb. In brief, what I did is just shifted the principal O(Z) position to 0.011 towards x-y plane (from 0.089*** to 0.078) and then there was

[Wien] query for mpi job file

2017-01-17 Thread Dr. K. C. Bhamu
Dear Experts I just installed Wien2k_16 on a sge cluster (linuxifc) with 40 nodes with each node having 16 core and each core has 4GB RAM (~2GB/ processor), 40 Gbps Infiniband interconnect. I used "mpiifort" and "mpiicc" compiler with scalapck, blas, fftd3 and blacs library (without ELPA and

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-17 Thread Abderrahmane Reggad
Thanks again Dr Gavin for the explanation Since the total potential Vt is calculated by the program lapw0, we can find in the repertory SRC_lapw0 how the diiferent parts are implemented and their formulas. -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Adresse:

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-17 Thread Abderrahmane Reggad
Thanks again Dr Gavin for the explanation Since the total potential Vt is calculated by the program lapw0, we can find in the repertory SRC_lapw0 how the diiferent parts are implemented and their formulas. On other side, I think the new library LIBXC contains all the formulas of the didderent