Re: [Wien] 回复： Question in optimizing the position of a ferromagnetic material

you are to make -i 100 or how-many-you-want after run_lapw. > you mean i need to have a lower accuracy in minization? Yes, he does. Best wishes, Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center

Re: [Wien] Graphene + M

n, without nlvdw. And then repeat with nlvdw. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (offi

Re: [Wien] lapw1.def failed

ell at that time? maybe some accident problem occurred? Does the stop repeat at the same place? and so long, and so forth... Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural B

Re: [Wien] WIEN2k-3233

29.11.2023 00:46, Safae Benyoussef wrote: the technicians of the supercomputer asked me to ask you the question if I could install the code on my user account only. I'd say that you _must_ install only on your account so that the code is not available to everyone. Best wishes Lyudmila

Re: [Wien] WIEN2k-3233

appear you are to describe it here, in the list, and we will help. Also, ask for help your system administrator which knows exactly features of your computer and which packages are already installed, and how to do if otherwise. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru

Re: [Wien] error in Fermi

e you have some unusual system, or some error, wrong lattice parameter, ghostbands? Or you calculate excited state and has removed one electron from case.in2, case.inm? Without details it hard to say. Best regards Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,en

Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

30.03.2023 14:22, Lyudmila Dobysheva via Wien wrote: -1.0 1.0 Emin Emax 2 number of atoms 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 4 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l

Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq

number of atoms 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 4 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english

Re: [Wien] confusion regarding band structure of Graphene

023: let it be better! Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype:

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

in directory with a simpler and shorter name, sometimes I had errors when the names of files were too long, or with some unusual symbols (for example your files have two points in the name...). I prefer making parabolfit without keys and answering the questions. Best wishes Lyudmi

[Wien] strange behavior of QTL's

, and there is no such jumps closer to the end of the cycle. This strangeness is only at first iterations, and does not affects the final results. Best regards, Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal

Re: [Wien] problems with parallel version of run_bandplothf_lapw

, 13:42 +03:00 от Lyudmila Dobysheva via Wien : 07.06.2022 19:11, Mikhail Nestoklon via Wien wrote: > After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations > and run ‘run_bandplothf_lapw -p -redklist -so’. > I expect the energies to be in case.e

Re: [Wien] problems with parallel version of run_bandplothf_lapw

with run_bandplothf_lapw or I am misusing it? I remember that similar strange things happened when the stage "Create case.klist band" had been conducted in a wrong way. How did you make it? Number of k-points is suspicious. Best wishes Lyudmila Dobysheva -- http://ftiudm.

Re: [Wien] Error while calculating elastic constant using IRelast

. As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking it to /WIEN2k_19.2/x will help. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci

Re: [Wien] local coordinate of Spin

different with the local coordinate of the space. You are to give in the inso the direction of magnetic moment, that is vector (Sx, Sy, Sz) Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research

Re: [Wien] Ghost Band error

ly only one magnetic solution, the result does not depend on the inst file. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 13

Re: [Wien] Error In lapw2 while doing AFM calculation

ther error and I cannot see if the errors are linked. > This error meaasge is shown in lapw.error > 'l2main' - QTL-B.GT.15., Ghostbands, check scf files > This error message in uplapw2.error. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ I

Re: [Wien] Top surface layer seems to be isolated from the rest of the system

it have the desired volume per atom. And of course you force the system to have geometry of the surface unrealistic, this dangling oxygens... Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal

Re: [Wien] d start error

30.04.2021 16:10, 413119...@nitt.edu wrote: When i checked with the compile.msg the error is shown in th R_libs directory. Better show the whole diagnostic in the compile.msg in the SRC_dstart directory. Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang

Re: [Wien] Cif File

Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: ly

Re: [Wien] Error in 2nd iteration

wishes Lyudmila Dobysheva Am 20.03.2021 um 12:20 schrieb shamik chakrabarti: I am running a simulation on a compound (str file attached) with B3LYP. It shows error (as given below) at the 2nd cycle of the iteration 'SELECT' - no energy limits found for atom  10  L= 0  'SELECT' - E-bottom

Re: [Wien] about effective mass

lapwso -up. Search here why it is absent. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24

Re: [Wien] Error in paralel Lapw1

d lines like ... Yours does not have it. Check. And if the problem is not solved, describe in detail how you obtain the error,your commands, reply of the computer and so forth. Best wishes -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institut

Re: [Wien] running SCF problems

tml then to Reg Users and to Search the mailing list. Or you can go directly to https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ Best wishes -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Cen

Re: [Wien] Problem faced during elastic calculation

be eos.job, was it good? Best wishes -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O

[Wien] delays in parallel work

programs lapw0, lapw1, lapw2, lcore, mixer - maybe they are reloaded to the calculating computer every cycle anew? Best regards Lyudmila Dobysheva some details WIEN2k_19.2 ifort 64 19.1.0.166 --- parallel_options: setenv TASKSET "srun " if ( ! $?USE_REMOTE ) setenv US

Re: [Wien] LAPW1 error

Riyajul Islam mailto:riyaju...@gmail.com>> *Sent:* Sunday, October 4, 2020 4:25 PM I have tried many times in new directories. Better send the whole init package (without clm files), struct, all .in* files, klist-kgen, and so forth (gzipped). Best wishes Lyudmila Dob

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

ined. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyu

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

re shifted by 0.5,0.5,0.5 Best wishes -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (h

[Wien] LAPW1 doesn't show error in parallel calculation

tput shows that all the *.error files are zero, and the files that should be done by lapw1, are absent. Doesn't matter why the task didn't calculated, but why the lapw1*.error's are zero? I sent for testing run -e lapw1, otherwise it would have come to lapw2 without stopping. Best regards

Re: [Wien] Volume has changed during running optimization of c/a with constant volume & b/a

laha had pointed few places where you should pay attention. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)

Re: [Wien] Wien Installation

to liblapack_lapw.a Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18

[Wien] 2) x lstart -sigma: key Print/No doesn't work

:08, Lyudmila Dobysheva wrote: Dear all, I am understanding something wrong with making a difference plot of electron density. Manual says that some orbitals can be chosen using key P or N (print or no) in case.inst, than program lstart copies it to case.inst_sigma, and makes the file case.si

[Wien] x lstart -sigma: key Print/No doesn't work

e copy? Best wishes to all and good health. Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)O

Re: [Wien] Volume optimization of Sulphur

olume opt of a struct file 2 R_3 with bad results (?). So, you are to send the two struct files and some other input files. Now it is difficult to understand the problem. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Inst

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

07.03.2020 15:22, Lyudmila Dobysheva wrote: So, look at the file in5, send it whole, send also the machines file. in1, of course. Sorry. -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural

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

,nemax_it This line should be the last line in case.in1 (unit 5) which you did not show, it should look like (or similar) K-VECTORS FROM UNIT:4 -13.0 0.3 618 emin / de So, look at the file in5, send it whole, send also the machines file. Best wishes Lyudmila Dobysheva

Re: [Wien] Lapw2_1.def ERROR

, look at all other error files, and check warnings. Calculation steps: 1. Charge and energy convergence -successfully terminated 2. Force convergence (run_lapw -p -fc 5.0) -successfully terminated 3. min_lapw (PORT, tolf=1.0) , calculation crashed after 32 iterations. Best wishes Lyudmila

Re: [Wien] SOC Error

end. It is useful also to make this last wrong cycle in not-parallel mode, then the diagnostic is a bit clearer. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhe

[Wien] core hole in high energy level

regards Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk

Re: [Wien] Magnetic moments converging in a different direction to the one they are defined

on the lattice parameter and Al concentration. Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18

Re: [Wien] DyFe3

slightly in distances, the struct files are equivalent. There are two programs hex2rhomb and rhomb2hex in WIEN2k, which can also help in comparing the coordinates. Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci

Re: [Wien] Tmaker: command not found

$WIENROOT. If something wrong was in compilation you should see this in the compile.msg. "$WIENROOT/x $WIENROOT/SRC_cif2struct " under the sub-directory where my cif file lies If you correctly adjust your shell (.bashrc file) you need not write $WIENROOT always, the path should be in the

Re: [Wien] proper k-points for Nd

est wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), l

Re: [Wien] Wien2k 18.2 version_XMCD_Optic_error

in your directory? is it o'k? Have your scf cycle finished well? However, I rerun again from ./siteconfig for wien2k 18.2 according to above link,and found many Compile time errors in Compile time errors (if any) were:. If there were compile errors they should be listed here. Best wishes Lyudmila

Re: [Wien] Spin-polarized DOS for dopants in non-magnetic materials

? Or is there any good argument to choose the non spin-polarized calculation instead? IMHO, you should use the spin-polarized results. Though, this depends on what you are doing... Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br

Re: [Wien] EFG: theory Vs experiment for a case

xis will be the largest, computer calls this axis z, and you obtain EFG of another sign. Look at eta. It is (vyy-vxx)/vzz, and if it is equal to 1 or close, it is this case. Best regards, Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Ru

Re: [Wien] Qestion about DOS results

and equal DOS for AFM case (Mtotal=0). If you draw DOS at single atoms (partial) you should see difference in AFM case also between atoms up and dn (DOSup of atomUp equals DOSdn of atomDn). Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Cente

Re: [Wien] Qestion about DOS results

on that a non-collinear order may appear. Best regards Lyudmila Dobysheva > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda: :MMI001: in 1=-0.00322 :MMI002: in 2= 0.71935 :MMI003: in 3=-0.00020 NM ... 10.12.2018 10:43, Peter Blaha wrote: I don't know the details, but for

Re: [Wien] Qestion about DOS results

005: in 5= 0.66093 :MMI006: in 6=-0.08633 <---! :MMI007: in 7=-0.44927 :MMI008: in 8=-0.74394 Best regards Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office),

Re: [Wien] Qestion about DOS results

other initialization files. Have you initialized the 1 and 2 atoms in FM configuration, not antiferromagnetically? Did you received a good convergence (DIS)? What was behavior of MMI001 and MMI002 in the scf cycle? Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt F

Re: [Wien] Error

What answers the command whereis nn Best wishes Lyudmila Dobysheva On Jul 12, 2018 12:11 PM, "Gavin Abo" wrote: If nn does not exist in the directory /home/anupriya/WIEN2k_17.1/ but exists in the directory /home/anupriya/WIEN2k_17.1/SRC_nn, copy On Sat, Jul 7, 2018 at 11:0

Re: [Wien] Spaghetti error

) tjunk if(tjunk(1:3).ne.'###' ) & stop 'case.insp: 9th line should start with ### ' read(5,*) ymin, ymax,lyflag read(5,*) iprtf, ef <---here it is read(5,*) nb_min, nb_max the fifth file is insp. On Tue, 26 Jun 2018, 12:18 pm Lyudmila Do

Re: [Wien] Spaghetti error

ook in the file case.insp, it may be there. Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (h

Re: [Wien] MoS2 polymer (PVDF) nano-composite dft study

your task with a cell of a hundred atoms - you can consider this further. If you need much more atoms the calculation is very problematic even in large computer centers. Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of

Re: [Wien] Structural optimization, volume optimization

that, when a site does not have free parameters, it can be a maximum in energy, not a minimum; and if to be very meticulous one should check this also. -- Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov

Re: [Wien] PBEsol and PBE

will be able to compare. Best wishes, Lyudmila Dobysheva Phys-Techn.Inst. Udmurt Feder Research Center ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://w

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

wishes, Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office

Re: [Wien] (no subject)

removed/changed? Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...

Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation

if you have sent the initial files: .struct, in0,in1,in2, inso, klist. The output files: error, dayfile... Better send them. Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia

Re: [Wien] [Warning message: Sum of forces not small, possible numerical issues]

the movement of the atoms with attention to atom 18 and 32. Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18

Re: [Wien] Extra vertical lines-strange- I was wrong, sorry!

26.02.2018 12:34, Lyudmila Dobysheva wrote: M    20    0    0   40  2.0   <--- 29    2    0   60  2.0   <---kink! I was wrong, of course - I didn't pay attention to factors 40 and 60. Sorry for disturbing you Best wishesLyudmila Dobysheva -- P

Re: [Wien] Extra vertical lines -- very strange template for hcp!

k_17.1 (Release 30/6/2017) Best wishes Lyudmila Dobysheva -- Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home)

Re: [Wien] dstart error when run 'init_lapw' from terminal

Do they work normally? I usually resume this step using w2web (no error). lookign at :log I find that w2web invokes dstart without '-p', why command line init_lap invoke dstart with '-p' (dstartpara). I think this is not important. Best wishes Lyudmila Dobysheva -- Phys

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

Nov 2017, 22:52 +04:00 from chin Sabsu : > My default NMATMAX (NUM) was 19000 (6000) I increased NMATMAX (NUM) up to > 25000 (8000) but still getting the same warning. Show RKM parameter before and after recompilation (for 19000 and for 25000). This line: RKM: MATRIX SIZE

Re: [Wien] Querry in a resultant structure

tion (relationship with crystal field), though imagnetisation is still collinear. WIENncm gives us a possibility to calculate noncollinear magnetism. Best wishes Lyudmila Dobysheva ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tu

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

12.09.2017, 18:48 +04:00 from Abderrahmane Reggad : >Therefore I was satisfied with the study of the 3 configurations (nm, fm and >afmi) to find the afmI phase to be the most stable. Then I do not understand: your "afmi" in fact becomes nonmagnetic, and its energy should be

Re: [Wien] About the magnetic moment of vanadium in vanadium sulphide

637259 90.00 90.00120.00   ATOM  -1: X=0. Y=0. Z=0. ATOM  -2: X=0. Y=0. Z=0.5000 Maybe it is worth thinking in this direction? Or you have discussed this already? Best wishes Lyudmila Dob

Re: [Wien] Correct band indexing in Wien2k?

0.3288920.584443 p Valence El From a first glance, I'd say your results correspond. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] mixed phase of structure in Wien2k

And we have taken only monoatomic phases, if there are more atoms the task increase hugely. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirov

Re: [Wien] Charge convergence

achieved when negative values appear. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] monoclinic optimize

tion and other set of parameters a,b,c,angle and a lot of additional x's. Best wishes, Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sc

Re: [Wien] Regarding problem in insp file

> Thu 23 May 2017, 17:22 +04:00 from mandeep hooda : > I don't think that the exe-file of spaghetti is corrupted. I run calculations > for TiC, it's working fine. I also deleted insp file and regenerated. This > time it is showing error at different line. I don't know what

Re: [Wien] insp file of band structure for Zr5Te4

not-corrupted? I am bewildered, a puzzle... Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] Regarding problem in bandstructure plotting

= 5, file = 'Zr5Te4.insp') 2.Fortran runtime error: Bad integer for item 1 in list input 3.error: command /home/csy/wein2k/WEIN2k/spaghetti spaghetti.def If you do not find the place attach - the file. Best wishes Lyudmila Dobysheva

Re: [Wien] Restarting HF with SO

e Wien2k_13, so there can be a difference with you). Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] Discontinuity in Seebeck coefficient

tials. I do not see this at your picture, there is a pure unknown line, and it's not clear what are the values obtained. I don't know if this behaviour is normal I don't know also. > or may be I have a problem in the calculation. May be, there is no information in your letter. Best wi

Re: [Wien] some basic queries

21.03.2017 11:58, Lyudmila Dobysheva wrote: 20.03.2017 22:11, Dr. K. C. Bhamu wrote: 1. I want to updated Gmax and R-MT*K-MAX after initialisation. whether I need to redo the initialisation with updated parameters or I can proceed without initialisation with updated parameters

Re: [Wien] regarding 2Doptimization

se a history from another case. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA --

Re: [Wien] some basic queries

ess than 2". So, make a separate question with details if my words are not enough. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk,

Re: [Wien] Query in specify DFT+U calculation

files). Make a search through mailing list, perhaps you can find the reason yourself, and at least you'll see how to ask questions in order to obtain an informative answer. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute

Re: [Wien] lapwsopara error

it's not clear. By the way, in this case I'd prefer to take one and the same structure file for oth calculations with the largest possible set of mutual symmetries. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

31.01.2017 13:16, Lyudmila Dobysheva wrote: So bouncing is done at the level of mail.ru or closer to Wien. And what is strange: ... I did not find any "excessive bounces". Though I must admit that I was not very attentive in this Well, now, in the archive, I've found one recent boun

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

remember I was surprised. I should have had 5 missed letters, yes? Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova

Re: [Wien] my membership to the mailing list gets disabled every 3 weeks

, before it was not the case. Is there something I can do to avoid this ? The same request from me, please. Best wishes, Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132

Re: [Wien] Forces not conserved

quot;forces not converged". But if you do the same for computer, it cannot understand you. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001

Re: [Wien] d-eg orbitals are not effected by applying Ueff

lculations of the system. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(34

Re: [Wien] [please pay attention] query for mpi job file

TMPDIR/machines setenv OMP_NUM_THREADS 1??? I don't know. (4) The job with 32 core and with 64 core (with "set mpijob=2") taking ~equal time for scf cycles. From your log file it looks like you do not have any parallelization, so in both cases you have equal time.

Re: [Wien] problem in 2Doptimize.job or in my method ...

rror beyod these range._ Yes, first you optimize in the range which works, then you look at the results and if the minimum that you are searching is inside this range - you have it, if it is at closer distance (where now you have the nn problem) you decrease Rmt and calculate again. Best wishes

Re: [Wien] problem in 2Doptimize.job or in my method ...

file you send looks o'k. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412)

Re: [Wien] init_lapw (kgen) problem in WIEN2k_16

Zr2RhAl full heusler) see output of init_lapw above. any suggestion please? Does earlier version give 72 points with the struct file? Attach the struct file in order that the error (?) could be reproduced. Best wishes Lyudmila Dobysheva

Re: [Wien] question about tetra's choice of Emax

it costs too much energy to increase the 4s population above half full, the exchange gain in an unbalanced 4d is not sufficient. I don't follow your discussion, but for the sake of accuracy, I want to comment that Cu atoms have magnetic moment in the Cu oxides. Best regards Lyudmila Dobysheva

Re: [Wien] [not solved] regarding permission of Wien2k commands

is your problem? Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 72252

Re: [Wien] regarding permission of Wien2k commands

? I cannot understand the problem, I have, for example: ls -Rual lapw1 -rwxrwxr-x 1 lyu lyu 2023274 окт. 13 19:05 lapw1 What is wrong in your case? Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russi

Re: [Wien] Minimization before Volume Optimization ?

usually takes 80 % of the whole time for solving the problem: which phenomena may be neglected, and which should be necessarily taken into account. So, to answer your question means to make the work. Best wishes Lyudmila Dobysheva

Re: [Wien] Lastly (for size of sphere)

t know the whole problem. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412)

Re: [Wien] SRC_mixer files

it work now? I mean that something could have happen with mpi installation recently, and now you have problems. You did not answer all my questions > On Sat, Sep 24, 2016 at 9:11 AM, Lyudmila > Dobysheva <lyuk...@mail.ru <mailto:lyuk...@mail.ru>> wrote: >

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