[Wien] compilation of libxc

ries libxcf90.a, libxcf03.a, libxc.a are close for both computers. Could you help me please Thanks 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

[Wien] SCAN

rations in few different cases. Could some necessary files be removed at stage 3? I think that only tau* files are needed. Best regards, Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, U

Re: [Wien] Same struct file converges for 3 conditions but not in the 4th condition. FAQ and Email archives are not helping.

ARGED CELL with -4.000 :INFO :CHARGED CELL with -4.000 :INFO :CHARGED CELL with -4.000 You do not clean the directory? Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Res

[Wien] intel oneapi 2024.2 ifx

compilation: ifort remark #10448: Intel(R) Fortran Compiler Classic (ifort) is now deprecated and will be discontinued late 2024 Hope they will solve the problem by this time. Best regards, Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics

Re: [Wien] Mysterious errors parallel jobs

This is not an error, it was done in such a way just for simplicity: when the task starts it makes the file.error with such words, and it is to be changed only when (if) the task completes successfully. Best wishes, Lyudmila Dobysheva --     13 may 2024г., 22:24 +04:00 from Straus, Daniel B

Re: [Wien] error in 2X2X2 supercel MgO following guide

and what did you do next? What struct file do you use? What error you received? 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

Re: [Wien] error in exercise 6(MgO surface slab)

ils, error files, dayfile, and so forth. Best wishes, Lyudmila Dobysheva 23.04.2024 14:31, 夏宇阳 : PBE has no problem. The version is 23.2. The compiler are gfortran and OpenBLAS 发件人: "Peter Blaha" Try PBE instead of LDA. Which version are you using ? Which compiler ? Am 23.04.2024

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

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)43-2

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 Lyu

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

has too high energy. Maybe 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/co

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

2 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,en

Re: [Wien] confusion regarding band structure of Graphene

r! 2023: 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 (ho

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

same 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 L

[Wien] strange behavior of QTL's

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

2022, 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 c

Re: [Wien] problems with parallel version of run_bandplothf_lapw

 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

pw2 -up" (?) QTL-B is another 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://

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

et 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 Fe

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  'SEL

Re: [Wien] about effective mass

It should be formed by the program 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.

Re: [Wien] Error in paralel Lapw1

n. Add 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/ Institu

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

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

d the very 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 ) se

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.

SCFs obtained. 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)

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

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

ef) 3. ls-l.output 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 wi

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

efully. Prof. Blaha 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 ---

Re: [Wien] Wien Installation

irectly 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) Skyp

[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.sigma t

[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

T=ios) ITAPE,e1n,e2n,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 wishe

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

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

nding 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: ly

Re: [Wien] DyFe3

only 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.A

Re: [Wien] Tmaker: command not found

ENROOT. 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

eason? 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...@mail.ru (

Re: [Wien] Wien2k 18.2 version_XMCD_Optic_error

4.vspup 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

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

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. of

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

riM case, 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 Rese

Re: [Wien] Qestion about DOS results

ere an indication 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 detail

Re: [Wien] Qestion about DOS results

:MMI005: 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 (off

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, Udm

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

ead(5,6010) 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

Re: [Wien] Spaghetti error

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

late 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

Re: [Wien] Structural optimization, volume optimization

here 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

Re: [Wien] PBEsol and PBE

> of PBE gave me a ferromagnetic behavior. Maybe you have found two minimums (?). Try to start from the found solutions and continue with the other functional: the AFM in PBE and the FM in PBEsol. I think that in both functional you'll obtain two solutions and will be able to compare.

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] wien2k parallel, lapw crashed

d such information as text, not picture. Best wishes, Lyudmila Dobysheva ___ 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.co

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

t see 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 R

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

after 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) Skyp

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 ---

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

WIEN2k_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 (h

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 Dobyshev

Re: [Wien] issue in getting parameters from tetragonal optimization

a? I do not know if we have an automatic 3dim plotting in WIEN2k If you want to see the energy surface you need a 3-dimensional package. Sometimes I use gnuplot. But, here, I think, some slicing is better (by hands). x optimize makes for you two sets of struct parameters. Look at them and chose a be

Re: [Wien] new SG, increased k-points and simultaneous calculations in elastic package (results do not match)

> 12 Nov 2017, 1:34 +04:00 fatima DFT : >>These > >> are my results after a very tight optimization process but still differ > >> from the tutorial  and I could not arrived in the vicinity for C11 and C12 > >>initialize with   -red 5 rkmax  8 gmax 18 numk 4000 -vxc 5  > >> c44=    0.010365 a.u. 

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 structure) .After defining pa

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 > the structure total 999

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 output > is: > :RKM  :

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 13387 LOs: 1064 RKM=

Re: [Wien] Querry in a resultant structure

eld), 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.tuwien.ac.at/mailman/listinfo/wie

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 equal to nm case. Bes

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

0 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 Dobysheva ___

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 R

Re: [Wien] mixed phase of structure in Wien2k

nly 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.Kir

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

equation 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

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 it is. You should give

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

i 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 R

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

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] QTL B error in NiO case

(about twice). Mixed Angstrom and a.u.? Best wishes 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

One person has helped me to understand that tone of my previous letter on this topic had not been good, so I want to apologize to the author of the topic and to all readers. 29.03.2017 14:23, Lyudmila Dobysheva wrote: Nobody answers your letter because, IMHO, either nobody knows (?), or

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 l

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? These

Re: [Wien] regarding 2Doptimization

case but use 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

h forces less 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

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. Inst

Re: [Wien] lapwsopara error

ation, now 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.-Tech

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

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

mber 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

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