Re: [Wien] Diamond optimized

Thank you, I tried with a larger difference and it gives the correct orthorhombic structure Fmmm In the Al.struct file there is no distinction between cubic F (225) and orthorhombic Fmmm (69) and SYMMETRY does not choose one of them, instead it gives an error, which is confusing. But as you

Re: [Wien] Diamond optimized

Make larger distortions, like 2.57, 3.571 3.572 Otherwise there is some inconsistency between different parts of the symmetry analysis and some consider these numbers still as identical, others do not. Am 06.11.2017 um 21:24 schrieb delamora: I am doing calculations with Diamond slightly

Re: [Wien] Diamond optimized

I forgot to say that Diamond and Al are 'F', but Na is 'B' I put 'Generate symmetries' De: Wien en nombre de t...@theochem.tuwien.ac.at Enviado: lunes, 6 de noviembre de 2017 02:40:12 p. m.

Re: [Wien] Diamond optimized

Maybe you should set 0 NUMBER OF SYMMETRY OPERATIONS in case.struct before executing init_lapw On Monday 2017-11-06 21:24, delamora wrote: Date: Mon, 6 Nov 2017 21:24:14 From: delamora Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] Diamond optimized

If I do the same with Al That is, I take the Al structure and modify the ABC parameters slightly so that the system is now orthorhombic it gives the same error, but with Na it does not give an error De: delamora Enviado: lunes, 6 de noviembre de 2017 02:24 p.

[Wien] Diamond optimized

I am doing calculations with Diamond slightly modified; A=3.57, B=3.5701, C=3.5702 (Angstroms) C:3/8, 3/8, 3/8 C:5/8, 5/8, 5/8 If I initialize in a terminal with init It gives me the space group 70 Fddd but later in symmetry it gives me an error; *** next is symmery > symmetry

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

In addition to the last email. I see a strange warning: "WARNING: VX .gt. +1.0". I used PBE (As it is mentioned that for complex cases we can do initialization with GGA and the scf can be continued with PBESol).  Is this harmful? On Monday, 6 November 2017 9:54 PM, chin Sabsu

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

Thank you Sir, As per memory test, I got the figure: 46743  it means ~4.5 GB RAM is enough to run the case. But my system is having ~8 GB RAM: 7.6 GiB Intel® Core™ i5-3570K CPU @ 3.40GHz × 4 Intel® Ivybridge Desktop Dear Lyudmila Dobysheva I increase NMATMAX  upto45000 and NUME at 1. At

Re: [Wien] WARNING During SCF Calculations

You say that the ":WARN : WARNING: RKmax reduced due to NMATMAX" message went away in the case.scf. The MATRIX SIZE is quite a bit less than the 4 that you set for NMATMAX. So yes, it looks okay (correct) now.  The 6.99 not being exactly 7.0 is normal.  As was said before on the mailing

Re: [Wien] Large cell instgen_lapw : word too long

Many, many points: 1) mpi and k-point parallel are different. For mpi you need software, e.g. openmpi or the Intel impi and you need to include this in the configuration. You will need to learn some Linux/computing basics and/or get help from someone local. It is not really appropriate to ask

Re: [Wien] Regarding Time reduce in the scf cycle

Excuse me: my previous letter was sent by mistake 6 Nov2017, 14:23 +04:00 AJAY SINGH VERMA : > > I am running wien version 16 on a machine of type I3 with operating system > > ubuntu lunix 16.1.4, fortran compiler ifort. I am running this case (ABX3) > > (Perovskite

Re: [Wien] Regarding Time reduce in the scf cycle

6 Nov2017, 14:23 +04:00 AJAY SINGH VERMA : > I am running wien version 16 on a machine of type I3 with operating system > ubuntu lunix 16.1.4, fortran compiler ifort. I am running this case (ABX3) > (Perovskite structure) .After defining parameters, in the initializing >

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

> 6 Nov 2017, 14:37 +04:00 оfrom chin Sabsu : > Original RKMAX was 7.0 with NMATMAX (NUM) up to 25000 (8000)  and the output > is: > :RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    > Original RKMAX was 7.0 with  NMATMAX (NUM) was 19000 (6000) and the

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

Dear Lyudmila Dobysheva below are my outputs as required by you. Original RKMAX was 7.0 with NMATMAX (NUM) up to 25000 (8000)  and the output is: :RKM  : MATRIX SIZE 24995LOs:  10  RKM= 5.68  WEIGHT= 1.00  PGR:    Original RKMAX was 7.0 with NMATMAX (NUM) was 19000 (6000) and the output

Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

Search for Slater in output* and scf* files. PS: Of course you need a proper ineece file first. Check the UG. On 11/06/2017 11:31 AM, YEUNG, Yau Yuen [SES] wrote: Dear Prof. Blaha, Thank you very much for the useful hints. Is it correct to issue the command like this: Runsp -eece -orb

Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

Dear Prof. Blaha, Thank you very much for the useful hints. Is it correct to issue the command like this: Runsp -eece -orb -p Do I need any other special settings before this command? Besides, what is the file to find the Slater integrals and what is their identifier? Thanks. Yau Yuen

Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

Dear Prof. Fecher, Thank you very much for your provision of the useful reference. However, their approach seems to deal with a single Slater integral F0=Ueff while other higher rank integrals like F2, F4, F6 are not calculated separately. The later integrals are responsible for the

Re: [Wien] Large cell instgen_lapw : word too long

Mr Gavin Abo, Unfortunately, I do not have access to supercomputer nor to a cluster. I will have to stick with my PC for a while. I thought that MPI was for running jobs on multiple (actual) machines, but since I can run lapw1 in multiple cores in my Single PC (edit .machine file), I guess I

Re: [Wien] :WARN : WARNING: RKmax reduced due to NMATMAX

With On Monday, 6 November 2017 12:22 AM, chin Sabsu wrote: Dear Sir, I am running the O2 molecule (F-cell) on an i5desktop with 8GM memory, Ubuntu 16.04, Wien2k_17.1. I am getting the error:  :WARN :  WARNING: RKmax reduced due to NMATMAX After scratching the

Re: [Wien] Calculations of Slater parameters (or Slater integrals) for open-shell (3d or 4f) ions

The Slater integrals are calculated/printed in lapw0 / orb when you do a runsp -eece calculation. On 11/06/2017 02:39 AM, YEUNG, Yau Yuen [SES] wrote: Dear Wien2k Users, I just wonder if anyone has ever used the Wien2k package to calculate the Slater parameters (or Slater integrals)