[Wien] FFTW error in hybrid functional of Silicon

Dear users, I try to calculate the energy gap of silicon using hybrid functional with Wien2k ver. 13. I get a problem like below. /opt/WIEN2k_13/runsp_lapw -hf LAPW0 END LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END forrtl: severe (174): SIGSEGV, segmentation

Re: [Wien] FFTW error in hybrid functional of Silicon

Hi, I think that there is not much difference in the subroutines of the HF module between wien2k12 and wien2k13. What are the differences in the compilation options in the Makefile in the directory SRC_hf for the two wien2k versions? You could you also recompile the Hartree-Fock module (SRC_hf)

[Wien] dos of bcc iron

Dear all I am calculating the density of states of the bcc iron, the lattice parameter is 5.416902 Bohr, the space group is NO. 229, the problem I encoutered is that when calculating the density of states, the plotted range of energy is alway less than the Fermi level, ‍ I see in the case.int

Re: [Wien] pbs_tmrsh x ssh

Hi, Another link that can be useful is: http://www.open-mpi.org/faq/?category=building#build-rte-tm Anyway, I will try it and let you know the results. All the best, Luis 2014-07-23 18:30 GMT-03:00 Gavin Abo gs...@crimson.ua.edu: It seems to me that pbs_tmrsh is

Re: [Wien] pbs_tmrsh x ssh

Hi Prof. Marks, Gavin and others, Wien2k is finally running in more than one node without ssh. My steps: 1) I rebuilt the OpenMPI wrappers with --with-tm option in configure. This should work for PBS Pro , Open PBS and Torque ( see

Re: [Wien] dos of bcc iron

Sometimes you have to increase the emax in case.in1 K-VECTORS FROM UNIT:4 -7.0 ***2.5***13 red emin/emax/nband De: wien-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de ding dingming...@qq.com Enviado: jueves,

[Wien] k-mesh for different structures

Dear users, I have to calculate and compare the total energy of InN in the wurtzite and zinc blend phase and also In which is tetragonal. I've read in a article which to compare materials with different structures (e.g. Cubic and hexagonal) and with vacancies, the author used the same number of

Re: [Wien] k-mesh for different structures

My personal opinion -- you need to be consistent in terms of the k-point density, i e. how many k-points you have per au^-3, not the number of k-points. Of course for simple structures such as these you can go to big numbers so it won't matter much and energy convergence should be equivalent.

Re: [Wien] dos of bcc iron

Dear delamora I have increase the emax in case.in1,and it works! thank you!‍ ‍ -- Original -- From: delamora;delam...@unam.mx; Date: Fri, Jul 25, 2014 04:10 AM To: A Mailing list for WIEN2k userswien@zeus.theochem.tuwien.ac.at; Subject: Re: [Wien] dos of

[Wien] FFTW error in hybrid functional of Silicon

Dear Tran, I really thanks for your comment. First, below is the compile options of Wien2k. ## Specify a system: *I*Linux (Intel ifort compiler (12.0 and later) + mkl) Specify compilers: