Re: [Wien] [Extern] Re: Partial DOS calculation alomnh high symmetry direction

2020-11-14 Thread Coriolan TIUSAN
convenient way. Now you need to write your own program, forinstance with a Histogram method. Generate an energy grid with a delta-E and count the number of eigenvalues within each delta-E Am 14.11.2020 um 08:52 schrieb Coriolan TIUSAN: Dear wien2k users, I have a technical question

[Wien] Partial DOS calculation alomnh high symmetry direction

2020-11-13 Thread Coriolan TIUSAN
in advance and kind regards, Coriolan Tiusan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at

[Wien] Question about the sign (orientation) of the Efield

2019-01-16 Thread Coriolan TIUSAN
Dear Wien2k users, I have a question concerning the direction of the Electric field applied using the zig-zag potential (via case.in0). Following the paper of Stahn et al, PHYSICAL REVIEW B, VOLUME 63, 165205 (2001), Page 7, Fig. 7 one can see that: - corresponding to the descending Vext

Re: [Wien] [Extern] Re: RAM issues in lapw1 -bands

2018-11-29 Thread Coriolan TIUSAN
ing case.outputso_1,2,3.. files can simply be concatenated (cat file1 file2 file3 > file) together. On 11/28/18 1:41 PM, Coriolan TIUSAN wrote: Dear wien2k users, I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station: 64GB,  Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48. The fortran co

Re: [Wien] [Extern] Re: RAM issues in lapw1 -bands

2018-11-28 Thread Coriolan TIUSAN
-November/028824.html _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu <http://www.numis.northwestern.edu> On Wed, Nov 28, 2018, 6:41 AM

[Wien] RAM issues in lapw1 -bands

2018-11-28 Thread Coriolan TIUSAN
Dear wien2k users, I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station: 64GB,  Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48. The fortran compiler/math library are ifc and intel mkl library. For parallel execution I have MPI+SCALAPACK, FFTW. For parallel execution  (-p options

[Wien] Parallel calculation -stop of iterations after mixer. :ENE NaN value

2018-10-28 Thread Coriolan TIUSAN
(standard_in) 1: syntax error etest: Subscript out of range. 3/ Following some remarks from the frum, I have added sleep 1 in the testconv script, without any success... Could someone help? With thanks in advance, Coriolan TIUSAN -- __