Re: [Wien] Forces not conserved

;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. 4

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

calculations 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.

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

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. Best wishes

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] Volume optimization Calculation stopped at its very first cycle

ran and so forth. The struct file itself looks o'k. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Ki

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

he struct 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

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

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 Doby

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)

ut I do not 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 -- Te

Re: [Wien] SRC_mixer files

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 mailto:lyuk...@mail.ru>> wrote: > I cann

Re: [Wien] SRC_mixer files

), what is written? 5) are all error files empty? To check all this, start with a fresh directory. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] Error in dstart

more info and better send the struct file, it's likely to be wrong. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul

Re: [Wien] Error coming from .timeso_X

5 {1,1}: On entry to PZSTEIN parameter number4 had an illegal value Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 4

Re: [Wien] Error coming from .timeso_X

truct file. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office),

Re: [Wien] Error in lapw1

have version 13.1 and at least the first cycle passes good. And again: > Write us all information > necessary to reproduce the error. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac.

Re: [Wien] FW: Error in lapw1

irst structure without silicon pass well? An advice to all who want to be answered: when you send files better do it not in text of the letter: ATTACH them (struct files in particular). Best wishes Lyudmila Dobysheva -- Phys.-Te

Re: [Wien] Fe nano-crystal

tom at Cu surface I had 3.05 mu_B I imply that you have conduct relaxation of atoms and lattice (?). Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk,

Re: [Wien] Spin-polarization VS no spin-polarization in GaN

-polarization) You do not write about magnetic moments that you received in sp calculation. I guess that they are zero, and both calculations (sp and non-sp) are, thus, the same. If so, some differences that you see later are due to a not full convergence. Best wishes Lyudmila Dobysheva

Re: [Wien] error

aybe, some others are necessary. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- T

Re: [Wien] Fwd: Regarding L2main - QTL-B Error

, tetra.scf files are attached . With info you gave, nobody can answer. Find in mailing archive similar questions and see what is necessary to solve the problem. Try to purify it in a special directory (for a concrete struct file). Then send a proper information to the list. Best wishes Lyudmila

Re: [Wien] Crystal structure that XCrySDen cannot visualize

11.03.2016 00:29, delamora wrote: I am using the XCrySDen-1.5.25, and maybe it is why I am having this problem. Mine is Version: 1.4.1 Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci

Re: [Wien] Crystal structure that XCrySDen cannot visualize

it passed well through my Xcrysden (see in attachments), so cannot see your problem. By the way, I'd say this is not > Gd and H2O but an oxide of Gd with H2 molecules. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Inst

Re: [Wien] Error in lapw2

02.03.2016 14:44, hüsnü kara wrote: I'm trying to do structure optimization for cubic CH3NH3PbI3. The program was failed in lapw2: ... Please, could you help me? I am afraid nobody can help you. You should send much more information. Best wishes Lyudmila Doby

Re: [Wien] QTLB error in SOC+U calculation

The program came to a wrong way. Why? Nobody can guess without information. Start from sending files case.inorb, indm, struct; maybe some other files also have to be sent... Did you used soc in "SImple scf" that runs well? If not - send case.inso. Best wishes Lyudmila

Re: [Wien] Issue with different convergence results and QTL-B warnings

rent minimums due to different Cr atoms with differently distributed moments among them. Offtop: > J = (E_FM - E_AFM)/36. Why 36? There is another number of atoms? Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br

Re: [Wien] (no subject)

should be rather close. 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] Error:no energy limits found for atom

3000 Y=0.7000 Z=0.4290 > ATOM -2: X=0.4000 Y=0.7000 Z=0.4290 and > ATOM -3: X=0.7000 Y=0.3000 Z=0.57004000 > ATOM -4: X=0.7000 Y=0.4000 Z=0.57004000 How did you manage to initialize it all?

Re: [Wien] Problem in scf launching !!

ce at once that you executed dstartpara. Why? In general: make a fresh directory and repeat the procedure of initialization with _great_ attention to all outputs. Best wishes Lyudmila Dobysheva > 16.11.2015 14:25, Brahim Abraime wrote: > > *running dstart in single mode > >

Re: [Wien] Problem in scf launching !!

case.rsp, case.rspup, and case.rspdn should be prepared at a previous stage of initialization by program lstart. Try and find what had gone wrong. Look through error files. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of

Re: [Wien] Different Plasma Frequency (PF) for bulk and supercell Na

13.10.2015 12:58, Muhammad Sajjad wrote: Should plasma frequency be same for bulk and supercell? I do not know about PF, but I'd say yes. In terms of accuracy, this is the worst. but why? Because 30 in z direction in supercell means 180 in usual cell, and you have only 18. Lyu

Re: [Wien] Different Plasma Frequency (PF) for bulk and supercell Na

uracy, this is the worst. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 4

Re: [Wien] not reproducing MM in Cr

09.10.2015 12:42, Dr. K. C. Bhamu wrote: For AFM calculation: MMI001: 1.22743 If you do a GGA calculation you obtain for Cr more than one (but good lattice parameters), in LDA calculation you obtain around 0.4 (but lattice parameters a bit farther from experiment). Best wishes Lyudmila

Re: [Wien] Error in the first cycle of La

7 Y=0.3334 Z=0.7500 By the way, do pay attention to the rounding error (. should be . and .6667 -> 6667) Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac.

Re: [Wien] time difference among nodes

est wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax)

Re: [Wien] afm calculation - error in LAPW1 - during SCF cycle of AFM Calculation

or solving the 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] time difference among nodes

23.09.2015 12:22, Lyudmila Dobysheva wrote: the jobs are all at one processor of the node Try for to be sure: In top at n2 type "1" to show individual CPU usage. It is better to make this after some time to pass the starting phase. 23.09.2015 11:25, Peter Blaha wrote: > Wi

Re: [Wien] time difference among nodes

23.09.2015 12:20, Lyudmila Dobysheva wrote: the jobs are all at one node at one processor of the node, of course Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132

Re: [Wien] time difference among nodes

0:06.71 lapw1c_mpi 2097 ogando20 0 927m 641m 19m R7 1.8 0:06.75 lapw1c_mpi If we sum up the %CPU we obtain 100%, so the jobs are all at one node, sure. What does this mean? Maybe, machines file? Or parallel_options in n2 wien-root? Best wishes Lyudmila Dobysheva

Re: [Wien] time difference among nodes

g, statd and so forth. >We also have the first two nodes executing lapw0_mpi while the other > two are executing lapw1c_mpi. Is this normal ? I do not know, looks suspicious, but, IMHO, it is not connected with the discussed problem. Best wishes Lyudmila Dobysheva On 09/21/

Re: [Wien] Error in init_lapw

truct file for the calculation ? Almost certainly yes, but nobody knows exactly. If yes kindly give me some direction to resolve the above problem . Try and write a letter with more info. Best wishes Lyudmila Dobysheva -- Phys.-T

Re: [Wien] Serial installation of WIENNCM package: we need guru!

here, but if you put the line OBJS = $(OBJS1) instead of the last one - the problem should be solved. But I'd say we need a quick consultation from guru: is it safe? Best wishes Lyudmila Dobysheva 09.09.2015 17:14, Bramhachari Khamari wrote: >>> I took the >>> 

Re: [Wien] Serial installation of WIENNCM package

ecompiling I got the following message in compile.msg file module.o: In function `param._': ... make: *** [dstart] Error 1 I cannot understand the diagnostic, but I'd take initial cputime.c, not compiled cputim.o Be

Re: [Wien] Serial installation of WIENNCM

is in many directories, search cputim*. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ---

Re: [Wien] REDTEF:How do change I my struct file?

72150704 Z=0.34557914 or >> ATOM 1: X=0.37456984 Y=0.77849296 Z=0.34557915 <-- >> MULT= 4 ISPLIT= 8 >> ATOM 1: X=0.62543016 Y=0.22150704 Z=0.09557915 >> ATOM 1: X=0.12543016 Y=0.27849296 Z=0.09557915 >> ATOM 1: X=0.87456984 Y=0.721507

Re: [Wien] 'libfftw3_mpi.so.3' is not found

/hup > <http://mklvars.sh/hup>: > Not a directory. Seek for this place. Where this "hup" and "http" has appeared from? Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russi

Re: [Wien] 'libfftw3_mpi.so.3' is not found

) Find the place where your fortran is set and check the directory Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.K

Re: [Wien] elast for magnetic material + curie temp

Curie temperature ? Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132I am not in the know of Curie temperature

Re: [Wien] Control of very small fraction of atoms in alloy

Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail

Re: [Wien] core leakage problem

hod", while you used "a second one"? Userguide: "When using the second method we recommend you read carefully $WIEN-ROOT/SRC mixer/README 5.2.pdf". Section 5.3.2 Minimization of internal parameters describes the f

Re: [Wien] core leakage problem

internal parameters Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045

Re: [Wien] Error in spin orbit coupling calculation

ice. Though, there are many wonders in nature... Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova

Re: [Wien] charge fluctuation

So, second advice: make clmextrapol from either 6.08, or 5.98. If you fail, send much more information. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 R

Re: [Wien] error in GGA+U calculation for 2D structure

/WIEN2k/Co2CrAlGaAs111LDAU/Co2CrAlGaAs111LDAU.vorbup The diagnostic says that file case.vorbup was not correctly written earlier (by program orb). If you look inside, you maybe see the exact place where this had occured. Best wishes Lyudmila Dobysheva

Re: [Wien] intel-mkl shared lib error

___YourPathToFortran___/bin/compilervars.sh intel64 Without this I see the same diagnostic. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] Help regarding magnetic moment

ferrImagnetic solution, compare the total energies of ferrI- and ferrOmagnetic solutions and then check the moments. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova

Re: [Wien] Parallel running in ubuntu

apw1: orden no encontrada <=command not found Usually all the scripts starts from #!/bin/csh -f so, it should be csh, and I use tcsh (redirect the csh to tcsh). Maybe these shells send environment and paths in a different way, that is why parallel script does not find lapw1. Best wis

Re: [Wien] error in monoclinic optimization

on for the error? How can I find alpha(2)? In which file? I don't know. On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva wrote: 1) take the earliest version of WIEN Of course, I meant here the most fresh version, the last one. 2) make a fresh directory and copy there the

Re: [Wien] error in monoclinic optimization

earlier 4) send us more information if you fail. You may also try slightly different lattice parameters, with a hope that this will help. By the way, make "x nn" and check if there is no overlapping for this struct file. Best wishes Lyudmila

Re: [Wien] Questions about running WIEN2k with amorphous materials

bine them by hit and miss. Read in userguide what makes the choice of core-valence separation energy. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk,

Re: [Wien] Reg. installation of Wien2k 14.2

On 30.03.2015 11:37, Dr. K. Balamurugan wrote: I am unable to install it on a desktop / laptop computer. I tried both with Fedora 20 and openSUSE 13.2. You are to describe details of unability, then maybe somebody can help you. Best wishes Lyudmila Dobysheva

Re: [Wien] ROTDEF - Error

s. Best wishes 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] supercell calculation not converging

, and later switch on higher one. You'll save time. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova

Re: [Wien] supercell calculation not converging

On 03.03.2015 10:56, Lyudmila Dobysheva wrote: I meant: grep :DIS *scf grep :ENE *scf grep :MMI001 *scf grep :MMI005 *scf Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001

Re: [Wien] supercell calculation not converging

ne k-point. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office),

Re: [Wien] semicore band-ranges too large problem

looks strange and the interatomic distances are unusual for oxides. Are you sure in the structure? Wikipedia gives another picture. See attachment. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian

Re: [Wien] Vol optimization for BaRuO3, propose to change eosfit

it gives Murnaghan: From gnuplot 454.28997.7233 7.63145 -25794.2 V0,B(GPa),BP,E0 454.2473 97.8633 7.6275 -25794.221591 and Birch-Murnaghan: V0,B(GPa),BP,E0 469.9829 31.3139 27.4110 -25794.223651 Best regards Lyudmila Dobysheva -

Re: [Wien] lapw1.error

nd there was never a distance less then 3 A between metals, and 1.8 A between metal-oxygen (you have 0.98 A). Such error ('SELECT' - no energy limits found for atom) is also a sign of too close atoms. Do consider attentively the structure, yours looks unrealistic, imho.

Re: [Wien] Spin Orbit calculation

On 22.01.2015 15:24, Brahim ABRAIME wrote: I would like to know how to do parallel execution with spin orbit calculation because it does not work for me You are to describe in details how it does not work. Without information nobody can help. Best wishes Lyudmila Dobysheva

Re: [Wien] Deviation of elastic constants from reference values

.. (last line in your instructions) and select runsp_lapw instead of run_lapw Edit eos.job, tetra.job and rhomb.job : select runsp_lapw instead of run_lapw Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of U

Re: [Wien] Deviation of elastic constants from reference values

non-spin-polarized cases here. Start from a fresh directory. And if something is wrong check case.error files Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova

Re: [Wien] Deviation of elastic constants from reference values

e not good. Also do I need to select spin-polarization? > As Prof Blaha wrote: spin-polarization for Fe. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kiro

Re: [Wien] Deviation of elastic constants from reference values

-points i should select then? Recently I did an fcc Al calculation, it demanded 30-40 000 Nk points in the BZ for good values. And do pay attention that you are in the minimum of energy in all the three calculations. As Prof Blaha wrote: spin-polarization for Fe. Best wishes Lyudmila Dobysheva

Re: [Wien] RE How to do the different magnetic calculation for a material (for example:NiO)

only in Figs they write para. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- T

Re: [Wien] Slow convergence of charge

end me your :DIS, :ENE, :FRMS and :MM of some magnetic atom from the scf file. Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevs

Re: [Wien] Slow convergence of charge

, and then very slow return to correct ones. Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] Slow convergence of charge

this is a beginning of MSRa procedure (21th and the next iterations): :DIS ( 0.0044783 for atom 4 spin 1) 0.0009972 :DIS ( 0.0037457 for atom 4 spin 1) 0.0009896 :DIS ( 0.0014455 for atom 2 spin 1) 0.0005299 :DIS ( 0.0020608 for atom 3 spin 1) 0.0007989 Best regards Lyudmila

Re: [Wien] Slow convergence of charge

reality. Maybe for experimental lattice you had started from a converged solution, so forces had been correct in the first iteration already, and finding the equilibrium was short. Best regards Lyudmila Dobysheva -- Phys.-Techn

Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON

On 05.12.2014 15:28, Fecher, Gerhard wrote: > c) and make a 1x1x1 supercell with F lattice and afterwards > a 2x2x2 supercell with P lattice you will have the cell with > 128 inequivalent atoms. On 05.12.2014 12:20, Lyudmila Dobysheva wrote:> variants of WIEN2k contain 96 ato

Re: [Wien] Supercell structure co-ordinates are different in Wien2k and PHON

correspond to iron atoms in the FE2VAl.struct file. No information on the type of atoms is in the SPOSCAR file at all. Start from this - here is something wrong, and then think about symmetry P1 also. Best wishes Lyudmila Dobysheva

Re: [Wien] Minimization without mixing (MSRIa)

from experiments. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(o

Re: [Wien] volume optimization of hcp type metal

The file looks >like a slightly distorted fcc Ni with lattice parameter 0.379 nm. Usual fcc Ni >has 0.352 nm. So, when you further reduce the parameters a, b anc c for 7-8 %, >you'll have the minimum. The Rmt could be ta

Re: [Wien] mBJ calculation stops after 2 cycles

ore.def failed The lcore.error file is empty. 5) do look inside the lcore.error file, maybe it is not empty. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul

Re: [Wien] mBJ calculation stops after 2 cycles

0.01 -i 200 -NI Does the error repeat in the first or other cycle? If no - that was some aсcidental failure, for example, problem with disk, or the like. If repeats, make in terminal: x lcore and see the results. Best wishes Lyudmila Dobysheva

Re: [Wien] Persisting LOPW and LAPW1 errors - bug of nn?

0 Y=0.7310 Z=0.49996667 -1: X=0. Y=0.2690 Z=0.1667 -1: X=0.2690 Y=0. Z=0.83336667 -1: X=0.7310 Y=0.7310 Z=0.5000 I'd say this is almost bug of nn. Best wishes Lyudmila

Re: [Wien] Fixed spin calculations with antiferromagnetic order (to Alaska Subedi)

eality. Of course, there hardly exists a physical sense in this procedure, I used it only to understand some behavior on the moment magnitude. You can see in PHYSICAL REVIEW B 69, 184404 2004 Best wishes Lyudmila Dobysheva -- P

Re: [Wien] spinel structure

pe, you'll find there some directing words which you can use in a search through mailing list archives. After this, if your problem won't be solved by yourself, send us the info and describe as much as possible. Best wishes

Re: [Wien] (no subject)

rogram. Check the case.outputst file and the files that should be generated: case.rsp, case.rspup, and case.rspdn Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kiro

Re: [Wien] Insufficient virtual memory - LAPW2

lapw2. And maybe you see something during lapw2 in the third iteration. For the present, nothing more clever comes into my mind. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of

Re: [Wien] Regarding band structure

, do take the template file for spaghetti "simple_cubic.klist": Start from self-consistent solution, clm files, in a new directory; make x lapw0 copy this simple_cubic.klist to your case.klist_band make x lapw1 -band and x spaghetti if problem persists, send more information and details.

Re: [Wien] Regarding band structure

etter send us more info: struct, klist (that was used for calculation), insp, and scf1 files, and lapw1.error if it is nonzero. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac.

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

nts. Now, check the total energies in order to determine the ground state. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Ki

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva & Tran sir)

19.08.2013 08:58, venkatesh chandragiri wrote: > what kind of magnetic nature you guess I'd advice you to conduct also a non spin-polarized calculation (nonmagnetic) and compare the total energies of the two solutions. Best wishes Lyudmila D

Re: [Wien] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva & Tran sir)

l but certain moment (-0.06525 -0.05740). By the way, make grep for MMI037, MMI041 and other, and check if the moments are stable and there really is a convergence achieved over their magnetic moments separately. grep 'MMI037' ca

Re: [Wien] need clarification on changes in spin magnetic moment in cell after SCF run

structure..? No. This is a collinear calculation. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] U correction in Heusler alloys

b the first line should be 1 1 0 nmod, natorb, ipr natorb (number of atoms at which you add orb potential)=1 Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 4

Re: [Wien] phonons

aborted unsuccessfully. You have mixed spin-polarized initialization and non-spinpolarized scf cycle. The programm lapw0 prepares, in this case, files vspup and vspdn, while the program lapw1 needs vsp and cannot find it. So, if you are in w2web change the calculation information on spin-pol

Re: [Wien] (no subject)

uccessfully. Maybe you have mixed spin-polarized initialization and non-spinpolarized scf cycle. The programm lapw0 prepares, in this case, files vspup and vspdn, while the program lapw1 needs vsp and cannot find it. So, if you are in w2web change the calculation information on spin-polariza

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