[Wien] lapw1 and lapw2 not running in parallel

Dear all, I have compiled Wien2K with openmpi 1.6.3, intel fortran 13.0 and FFT 3.3. The scheduler is OAR. It seems to work fine for the example files CoS2 except that lapw1 and lapw2 « refuse » to run in parallel. Here is the dayfile content for the last cycle: cycle 11(Wed Feb 21

Re: [Wien] lapw1 and lapw2 not running in parallel

3:12 > lapw0: node043:12 > dstart: node043:12 > nlvdw: node043:12 > granularity:1 > extrafine:1 > lapw2_vector_split:4 > > N.B., unless this is a very big calculation, the "lapw2_vector_split" will > get in the way. > > > On Wed, Feb 21, 2018 at 8:52 AM, p

Re: [Wien] problem during thermal calculations

Hello, Note that this mailing-list is about Wien2k, not BoltzTraP. In any case, if you want someone to help you, you need to provide much more information (what do you want to calculate, which file is not found, what is exactly the error message, how did you installed BoltzTraP, …). Also,

Re: [Wien] WIEN2k Version 19.1

Hello all, If I understand correctly, sed is the main problem. So, isn’t there an alternative to sed? (e.g. awk, perl, python,…). Best regards, Pascal Pascal Boulet — Professor in computational chemistry - DEPARTMENT OF CHEMISTRY Aix-Marseille University - Avenue Escadrille Normandie Niemen

[Wien] error in lapw1: 'INILPW' - Invalid k-point file on unit 0

Dear all, I am performing SCF calculations on rather big compounds and for two of them, containing 27 and 52 inequivalent atoms, I have the following error message in the lapw1.error files: 'INILPW' - Invalid k-point file on unit 0 I am using Wien2k 18.1. I have set few k-points for these

Re: [Wien] Wien post from pascal.bou...@univ-amu.fr (Errors with DGEMM and hybrid calculations)

converges quickly. > > I suggest that you change your setup to a k-parallel run for such small > systems. > > Best regards > Peter Blaha > > - > Subject: > Errors with DGEMM and hybrid calculati

Re: [Wien] Wien post from pascal.bou...@univ-amu.fr (Errors with DGEMM and hybrid calculations)

, I find your computational time with HF as very large. What is the > number of atoms in the cell, the number of k-points (plz, specify th n1xn2nx3 > k-mesh), RKmax, etc.? > > Best, > FT​ > > From: Wien on behalf of pboulet > > Sent: Saturday, August 15, 2020

Re: [Wien] Calculation of effective mass

Hello, with BoltzTraP2 you can _not_ get the carriers concentration but you can fix it to have the properties with respect to temperature. You can neither get the relaxation time, but again you should be able to define it a posteriori or even maybe before the calculation (in the input file)

Re: [Wien] running wien2k as pure scripts

Hello, Have you tried the batch mode of init_lapw? init_lapw -h PROGRAM:/zeus/WIEN2k/init_lapw PURPOSE:initialisation of the l/apw-package WIEN2k to be called within the case-directory has to be located in WIEN-executable directory

[Wien] band structure with hybrid functional fails

Dear all, I am trying to run a band structure calculation but it fails with the error message ‘end-of-file during read of Cu3SbS4_nb50_k121212.weighthf_rbz’. This file is indeed empty (created during the reading process I suppose). I have followed the steps: 1. run SCF with hybrid funct.:

Re: [Wien] band structure with hybrid functional fails

mailto:pascal.bou...@univ-amu.fr> >>> Le 24 janv. 2021 à 17:07, Peter Blaha >> <mailto:pbl...@theochem.tuwien.ac.at>> a écrit : >>> >>> Maybe you made some errors when describing your procedure but in step >>> 2) you do NOT have -r

[Wien] file format of case.int

Dear all, I had a problem (WIEN2k v19.2) with a DOS calculation: the DOS values were all zeros in the output files and the covered volume was 0%. The command I used was: x tetra -hf, as a command line (not with the web GUI). I saw in the mailing-list that it could be a problem of file format,

Re: [Wien] band structure with hybrid functional fails

t ok. > > Am 24.01.2021 um 00:32 schrieb pboulet: >> Dear all, >> I am trying to run a band structure calculation but it fails with the error >> message ‘end-of-file during read of Cu3SbS4_nb50_k121212.weighthf_rbz’. This >> file is indeed empty (created during the

Re: [Wien] Error in LAPW2

Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in .tmp’? If so, the ‘case’ variable is ill-defined. So sed is probably not acting on the proper file. Best, Pascal Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY

Re: [Wien] [SPAM] Re: Forward of moderated message

> Betreff: > Re: [Wien] Running optics with hybrid functional > Von: > pboulet > Datum: > 07.03.2021, 12:16 > An: > A Mailing list for WIEN2k users > > Hello, > > I am resuming the discussion on this topic as I have not solve

Re: [Wien] [SUSPECTED SPAM] Re: [SPAM] Re: Forward of moderated message

All right, I am going to do that. Thank you. Pascal > Le 7 mars 2021 à 22:16, Peter Blaha a écrit : > > Forget kram at the moment. > Check case.joint if this file looks ok. It contains the unbroadened imag > epsilon (eps2). > It should be zero up to the band gap, but increase afterwards. >

[Wien] Running optics with hybrid functional

Dear all, I am trying to perform an optic calculation with hybrid (HSE) functional. The problem I face is that I systematically end up with Im(eps)= 0. and Re(eps)=1.0 irrespective of the energy. The plasma frequencies w_p_xx and w_p_zz are both Nan. I proceed this way: 1) Run a SCF

Re: [Wien] Running optics with hybrid functional

calculations are > too small due to a missing term and your optics with hybrid-DFT will be too > small (see a recent paper O.Rubel et al., CPC 261 (2021) 107648 and > references therein). > > > Am 27.02.2021 um 14:17 schrieb pboulet: >> Dear all, >> I am tryi

[Wien] Compiling WIEN2k21: error with findloc in lapw0_mpi

Hello, It seems there is a problem with findloc in lapw0_mpi. The program does not compile. The error message is: SRC_lapw0/compile.msg:lapw0.F(2370): error #6404: This name does not have a type, and must have an explicit type. [FINDLOC] I am using intel fortran compiler( v. 17), with

Re: [Wien] Compiling WIEN2k21: error with findloc in lapw0_mpi

t loop over the atoms > > Am 15.04.2021 um 09:59 schrieb pboulet: >> Hello, >> >> It seems there is a problem with findloc in lapw0_mpi. The program does not >> compile. The error message is: >> SRC_lapw0/compile.msg:lapw0.F(2370): error #6404: This name do

[Wien] optimize_abc continuation run

Dear all, I am optimizing an orthorhombic structure with optimize_abc (wien2k_21). As the structure is big I suspect the job will not finish before the queue reaches the CPU time limit of 24 hours. The command I use is: optimize_abc_lapw -t 3 -p -j "run_lapw -p -ec 0.0001 -cc 0.001 -fc 1.0

Re: [Wien] optimize_abc continuation run

ll not within the time limit, you can kill the whole job and > submit another one. > > Regards > Peter Blaha > > Am 24.02.2022 um 14:08 schrieb pboulet: >> Dear all, >> I am optimizing an orthorhombic structure with optimize_abc (wien2k_21). As >> the structure is

Re: [Wien] optimize_abc continuation run

e limit, you can kill the whole job and > submit another one. > > Regards > Peter Blaha > > Am 24.02.2022 um 14:08 schrieb pboulet: >> Dear all, >> I am optimizing an orthorhombic structure with optimize_abc (wien2k_21). As >> the structure is big I suspect the job

Re: [Wien] 'LAPW2' - semicore band-ranges too large, ghostbands ?

Hello, I do not really know if my comment is related to the presence of ghost bands, but: 1. If you wish to simulate lithiated graphene, why do you use 2 graphite layers in your model? A single sheet of graphite (=graphene) with a large vacuum should do the work. 2. I am not an expert in

Re: [Wien] Number of orbitals in spin-polarized hybrid calculation

e: >> It is number of orbitals per spin. >> Am 29.10.2022 um 19:07 schrieb pboulet: >>> Dear all, >>> I have a question regarding the number of orbitals to set in the case.inhf >>> file when one wants to run a spin-polarized calculation: is it the total >>&g

[Wien] Number of orbitals in spin-polarized hybrid calculation

Dear all, I have a question regarding the number of orbitals to set in the case.inhf file when one wants to run a spin-polarized calculation: is it the total number of orbitals (up+down) or the number of orbitals per spin? Thank you Best regards, Pascal Pascal Boulet — Professor in

[Wien] Spin-polarized state not really spin-polarized

Dear all, I am investigating Pb31TlTe32 in which Tl is the only element that bring an odd number of electrons. I have set up a spin-polarized calculation with init_lapw, but not with an anti-ferromagnetic state. As a starting point, I do not include spin-orbit and I use PBE. NOE=959 in the

Re: [Wien] Spin-polarized state not really spin-polarized

to experiment? > > On 30.10.2022 13:07, pboulet wrote: >> Dear all, >> I am investigating Pb31TlTe32 in which Tl is the only element that >> bring an odd number of electrons. >> I have set up a spin-polarized calculation with init_lapw, but not >> with an anti-fer

Re: [Wien] Spin-polarized state not really spin-polarized

compare the total energies. But for > sure you also need to minimize forces. > d) a 64 atom cell may not yet be a good "impurity" simulation, your Tl > concentration is 100-1000 times bigger than experiment. > > > Am 30.10.2022 um 13:07 schrieb pboulet: >> Dear

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Hello, Without knowing more about your system, it is difficult to help you. At first sight, it seems you have set a very (very!) high magnetic moment (50.4). Is it correct? What is the ‘vresp’ variable? Should not it be the case.vresp file? Best, Pascal > Le 3 nov. 2022 à 08:12, Dr. KISHOR

[Wien] [SPAM?] Bandstructure calc. with polarization and SO

Hello, I am trying to calculate the BS of a structure with spin polarization and SOC included, but the job always ends up with a failure during the lapwso step. I am not particularly comfortable with spin-polarized SOC… The sequence I am running is the following (is it wrong?): x lapw1 -p -up

[Wien] illegal character: N in optimize job

Hello, I am trying to optimize a cubic structure with the version 23.2. At the end of the first step of the SCF (1st structure), I get the following error: (standard_in) 1: illegal character: N I wonder if I make a mistake or not. There are old emails (2010-2011) in the mailing-list with

Re: [Wien] Wien post from pascal.boulet

Dear Peter, Thank you for your help. I am rerunning the calculation and I think I made a mistake before: I ran a SCF with default options from init_lapw. Then I tried to run an optimization (volume change) with reduced RMT but without rerunning the SCF with the smaller RMT. Now, I have

Re: [Wien] Volume optimization of Sulfur

Hello, Without more technical details on the calculations you have performed, it is difficult to answer your question. However, beware that, the S6 “molecules” in the crystal are maintained together by van der Waals interactions that are not accounted for in DFT. You have to add, e.g.,

Re: [Wien] Ab inition and DFT

Hello, Maybe the difference you are referring to is that between what theoretical chemist consider as "ab initio" and what physicists do. This was a matter of controversy in the 1990’s, and to me, is more philosophical that physical. For theoretical chemist, ab initio methods are methods