Re: [Wien] lapw2c tries to read an anomalous amount of data

Dear all, This is a long thread by now, and it comes because of insufficient information from the beginning. I guess we all were thinking of a huge mpi-calculation The tread should start like: I'm running a case with XX atoms (matrix-size Y), with/without inversion symmetry; NN

Re: [Wien] how to control occupancy matrix

Dear Dr. Tran and Dr.Gavin Abo Thank you for your responses. I will try through those and let you know any difficulties. Thank you Jayangani From: Wien on behalf of t...@theochem.tuwien.ac.at Sent: Friday, July 26, 2019 6:06:05 AM To: A Mailing list

Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

Dear Kyohoon, Thank you for your time to help me fix the problem. I started from the scratch and used joinvec to create single file vector and energy files as you suggested but unfortunately, it is still giving me the same error "Segmentation fault (core dumped)". I noticed that the

Re: [Wien] how to control occupancy matrix

Hi, The steps are: 1) Edit the files case.dmatup and case.dmatdn and manually change the occupation. To understand the format of case.dmatup/dn, you have to look at how these files are read in $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements). 2) execute "x orb -up" and "x orb

[Wien] how to control occupancy matrix

Dear wien2k community What is the procedure to control the occupancy matrix in Wien2k to tackle the meta-stable states of f-electron system? Thank you Jayangani ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] lapw2c tries to read an anomalous amount of data

The easiest solution to reduce memory pressure is to reduce the number of k-points run in parallel... You should experiment with other parallelization options. If running 4 kpoints in parallel does not fit in your memory (or is slow), try to run for example just with two but with 2 OpenMP threads

Re: [Wien] lapw2c tries to read an anomalous amount of data

If I remember right, the largest piece of memory is the vector file so this should be a reasonable estimate. During the scf convergence you can reduce this by *carefully* changing the numbers at the end of case.in1(c). You don't really need to go to 1.5 Ryd above E_F (and similarly reduce nband

[Wien] lapw2c tries to read an anomalous amount of data

Yes, I have shared memory. Swap on disk is disabled, so the system must manage differently here. I just wonder now: is there a way to estimate the memory needed for the lapw2s, without running scf up to these ? Is this the total .vector size ? ___

Re: [Wien] lapw2c tries to read an anomalous amount of data

Aaaah, it sounds like you are swapping, either each core or the different cores (assuming that you have shared memory). That is, since all four cores cannot run at the same time due to the memory available, they are being swapped to and from swap space (which is probably on disc). Wien2k is not

[Wien] lapw2c tries to read an anomalous amount of data

I think it is unlikely related to a specific machine or OS problem: I encountered the same situation with different machines types, different OS (Redhat Sci. Linux, Ubuntu), different Intel compilers versions (from 2017 to 2019). But it could be some common configuration problem. I don't use

Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit

Dear Fhokrul, Thank you for your kind response :) Then,,, Shall we try to use "x joinvec" ..? In my case, the following procedure works fine for me. (without inversion case) ### PART 1. WIEN2K ###