[Wien] How to reduce the number of energy bands being calculated

Dear Wien community, I want to render the Fermi surface of a system with a few hundreds of atoms. Are there any ways to force the calculation just to find the bands near the Fermi level? I have done some tests using Copper. I increased Emin in case.in1 from default (-9.0) to -2.0, there was an

Re: [Wien] Error in mpi+k point parallelization across multiple nodes

Thanks for the reply. Please see below. As I asked before, did you give us all the error information in the case.dayfile and from standard output? It is not entirely clear in your previous posts, but it looks to me that you might have only provided information from the case.dayfile and the

Re: [Wien] Error in mpi+k point parallelization across multiple nodes

Thanks for all the information and suggestions. I have tried to change -lmkl_blacs_intelmpi_lp64 to -lmkl_blacs_lp64 and recompile. However, I got the following error message in the screen output LAPW0 END [cli_14]: [cli_15]: [cli_6]: aborting job: Fatal error in PMPI_Comm_size: Invalid

Re: [Wien] Error in mpi+k point parallelization across multiple nodes

? -lmkl_blacs_lp64 or another one ?? Check out the doku for the mkl. Am 04.05.2015 um 05:18 schrieb lung Fermin: I have tried to set MPI_REMOTE=0 and used 32 cores (on 2 nodes) for distributing the mpi job. However, the problem still persist... but the error message looks different

Re: [Wien] Error in mpi+k point parallelization across multiple nodes

Try setting setenv MPI_REMOTE 0 in parallel options. Am 29.04.2015 um 09:44 schrieb lung Fermin: Thanks for your comment, Prof. Marks. Each node on the cluster has 32GB memory and each core (16 in total) on the node is limited to 2GB of memory usage. For the current system, I used

Re: [Wien] Error in mpi+k point parallelization across multiple nodes

and Engineering Northwestern University www.numis.northwestern.edu MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Apr 28, 2015 10:17 PM, lung Fermin ferminl...@gmail.com wrote

Re: [Wien] Error in mpi+k point parallelization across multiple nodes

MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi On Apr 28, 2015 4:22 AM, lung Fermin ferminl...@gmail.com wrote: Dear Wien2k community, I am trying to perform calculation on a system of ~100

[Wien] Error in mpi+k point parallelization across multiple nodes

Dear Wien2k community, I am trying to perform calculation on a system of ~100 in-equivalent atoms using mpi+k point parallelization on a cluster. Everything goes fine when the program was run on a single node. However, if I perform the calculation across different nodes, the follow error occurs.

Re: [Wien] Job distribution problem in MPI+k point parallelization

Thanks for all the help and comments. I tried Oleg's suggestion and it works. I will go onto compare the performance of different parallelization settings on my system. Fermin ---

[Wien] Error in compiling mpi-parallel version

Dear all, Recently, I am trying to do a calculation with a supercell of about 100 atoms. Previously I have tried to do it with k-point parallelizatoin but it failed due to insufficient virtual memory. So instead I am moving to the mpi parallelization. I tried to compile the lapw0 program first