[Wien] Again Invalid null command

2008-02-23 Thread Lyudmila Dobysheva
)-release (i486-pc-linux-gnu) tcsh 6.14.00 (Astron) 2005-03-25 (i486-intel-linux) options wide,nls,dl,al,kan,rh,nd,color,filec Maybe this depends on a specific installation of the system, some exotic variable of shell is set in a wrong way? Best regards Lyudmila Dobysheva

[Wien] 2 ways to calculate bindning energy

2008-03-19 Thread Lyudmila Dobysheva
to infinity. The periodicity itself, irrespective of the dimensions, essentially changes the situation. In order to solve the problem, a real infinity must be inserted into a calculational scheme. Green's function method declares that it can in some variations. Best regards Lyudmila Dobysheva

[Wien] siteconfig for mkl 10.0.1

2008-04-12 Thread Lyudmila Dobysheva
Friday 11 April 2008 13:11 Chandrika has written: I got a compilation error - undefined reference to mkl_serv_load_fun. I have met such error and the option -lmkl_core in R_LIBS helped me (but do not make -Bstatic -lmkl_core). Best wishes Lyudmila Dobysheva

[Wien] parallel task stops at the end of LAPW1

2009-07-21 Thread Lyudmila Dobysheva
) I think the problem lies in command Could you please advice me something? Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

[Wien] parallel task stops at the end of LAPW1

2009-07-23 Thread Lyudmila Dobysheva
to your wien2k package. Astron 6.14.00 25 March 2005 What patch did you mean? Best regards Lyudmila Dobysheva On Tuesday 21 July 2009 Lyudmila Dobysheva wrote: Non-parallel calculation works well, but the parallel over k-points stops in lapw1. More precisely

[Wien] installation problem

2009-12-23 Thread Lyudmila Dobysheva
or directory Ask your system administrator to make the redirection csh - /usr/bin/tcsh Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

[Wien] GGA+SO for AFM NiO

2012-02-08 Thread Lyudmila Dobysheva
is not clear for me, especially If one does more iterations Energy will be a minus value 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 Calculation

2013-04-04 Thread Lyudmila Dobysheva
Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988

[Wien] Help to resolve the problem

2012-11-03 Thread Lyudmila Dobysheva
case, vsp and vns which are absent. So, make in accordance initialization and the cycle run, either sp or nonsp. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova

[Wien] LAPW2C stop

2012-03-05 Thread Lyudmila Dobysheva
much time it takes for one k-point in both cases. the file structure is Please, in the next letters, when you give initialized files, do it in attachments: mailing programs often distort their content and manual correction is then necessary to check them. Best wishes Lyudmila Dobysheva

[Wien] LAPW2C stop

2012-03-05 Thread Lyudmila Dobysheva
05.03.2012 13:11, Lyudmila Dobysheva ?: Your structure file takes 16 minutes for 1 k-point with normal usual settings, and the second takes 2 minutes.m. A correction: I mean here one iteration! Sorry for inaccuracy of the term. Best wishes Lyudmila Dobysheva

[Wien] EF not accurate

2012-03-19 Thread Lyudmila Dobysheva
of the program where the stop occurred, and what top said. Sorry, but it looks like you did not start from the beginning and did not pass through the simple educating cases in the manual. Best wishes Lyudmila Dobysheva -- Phys.-Techn

[Wien] WIENNCM + spin-orbit

2012-03-21 Thread Lyudmila Dobysheva
gradients of uranium dioxide: An ab initio study R. Laskowski, G. K. H. Madsen, P. Blaha, and K. Schwarz There are several atoms with different directions of the magnetic moments, and zero total magnetization. How should the inso file be constructed for the case of spin spiral? Best regards, Lyudmila

[Wien] WIENNCM + spin-orbit

2012-03-21 Thread Lyudmila Dobysheva
-condition. Thank you, Peter and Robert! I see now: the program knows directions of atomic moments, so no necessity for us to indicate it. Best regards, Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci

[Wien] fat band plots for spin-up /dn for bandstructure

2012-04-12 Thread Lyudmila Dobysheva
for spaghetti and see the header of case.qtl, somewhere there should be columns for up and dn character plotting. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova

[Wien] How to flip the spins in instgen_lapw

2012-07-09 Thread Lyudmila Dobysheva
Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office

[Wien] How to flip the spins in instgen_lapw

2012-07-10 Thread Lyudmila Dobysheva
: lyu at otf.pti.udm.ru lyuka17 at mail.ru (office) lyuka17 at gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- On Mon, Jul 9, 2012 at 4:51 PM, Lyudmila Dobysheva

[Wien] problems in band structure

2013-02-02 Thread Lyudmila Dobysheva
__!!!!_ For me, this output looks very strange. Were these two lapw1 programs really calculating? Look at their outputs attentively/ Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac

[Wien] Spin orientation

2013-02-14 Thread Lyudmila Dobysheva
. 1. direction of magnetization (lattice vectors) --!!! Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

[Wien] LDA+U

2013-02-20 Thread Lyudmila Dobysheva
0.00U J Dear Mourad BOUJNAH, I first see that you took U=4Ry (not 4 eV). Second, you did +U at d-electrons of first atom and at f-electrons of 8th atom with both 4Ry. Is this really what you want? Best wishes Lyudmila Dobysheva

[Wien] Strange results lapwdm

2012-06-08 Thread Lyudmila Dobysheva
view, maybe I didn't understand something. We need Pavel. Best regards to all Lyudmila Dobysheva On 07.06.2012 18:58, David Tompsett wrote: That is a good idea, with RINDEX= -11 we obtain: :XOP 1 0 0.98974 0.0 0.98974 On Thu, Jun 7, 2012 at 2:53 PM, Gavin Abo gsabo

[Wien] Fwd: Re: Strange results lapwdm

2012-06-08 Thread Lyudmila Dobysheva
, with RINDEX= -11 we obtain: :XOP 1 0 0.98974 0.0 0.98974 Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

[Wien] assingned cores can not be used totally

2012-06-13 Thread Lyudmila Dobysheva
all together. How do you see this behavior? Look in the dayfile, there should be information about how many time was given to the task by each core. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac

[Wien] (no subject)

2012-06-22 Thread Lyudmila Dobysheva
with such a small information from you. You have to send error files, dayfile, struct file, describe options of the fortran installation, WIEN2k compilation, your case initialization and execution. After this, maybe, we'll be able to advice you where to find the mistake. Best wishes Lyudmila

[Wien] lapw2.def failed ???

2012-06-25 Thread Lyudmila Dobysheva
it works and where does not? 2. Start from beginning with option FOR in in2 file. Check if it works - I mean first iterations. 3. Continue the calculation with clmfiles after scf cycle and in a new directory (take this new in2 file with option FOR). What happens? Best wishes Lyudmila Dobysheva

[Wien] QTL-B message in scf2 after x lapw2 -qtl

2013-03-13 Thread Lyudmila Dobysheva
to Prof. Blaha answer: if you are not interested in high-lying states, for example, for calculation of some spectra (EELS ?) that originate from these states under question, no necessity to change something. Best wishes Lyudmila Dobysheva

[Wien] error in lapw2 - parallel

2013-03-22 Thread Lyudmila Dobysheva
. Make in terminal the commands by hand and send us the output x lapw0 x lapw1 -c -p x lapw2 -c -p Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

[Wien] error in lapw2 - parallel

2013-03-22 Thread Lyudmila Dobysheva
The order of your actions should be another: 1. Make a fresh directory. 2. Make in terminal the commands by hand x lapw0 x lapw1 -c -p x lapw2 -c -p and send us the output in terminal and error files if nonzero 3. Check the output of lapw1: *.scf1 and *.output1 Best wishes Lyudmila

[Wien] error in lapw2 - parallel

2013-03-22 Thread Lyudmila Dobysheva
us if it is under question. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7

[Wien] (no subject)

2013-03-23 Thread Lyudmila Dobysheva
the struct and in2c files. Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412

[Wien] Wienncm

2012-05-12 Thread Lyudmila Dobysheva
.error should be more clear. Now it is too small information, IMHO. Look also in output1 and all other files that should be written by lapw1. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac

[Wien] Wienncm

2012-05-16 Thread Lyudmila Dobysheva
suspect that somewhere is a diagnostic like error while loading shared libraries Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

[Wien] Wienncm

2012-05-21 Thread Lyudmila Dobysheva
at different time, and fortran or .bashrc may be changed in between. So, shared libraries may conflict and 2k works while NCM doesn't. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001

[Wien] FW: Suggestions on min_lapw

2012-05-21 Thread Lyudmila Dobysheva
initial positions, lattice parameters will be again nonrelaxed and you'll have to repeat lattice optimization with atoms in new positions and with new Rmt's. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br

Re: [Wien] WIEN help

2013-04-15 Thread Lyudmila Dobysheva
: TlCl.in2c Dear Rishi, You are giving too small information to see the problem but most probable that that there exists a file TlCl.in2 in your directory after initialization, and it is sufficient to copy this file to TlCl.in2c Best wishes Lyudmila Dobysheva

Re: [Wien] An error while performing SCF

2013-04-18 Thread Lyudmila Dobysheva
runs for long time on/lapw2c/ You should give much more information if something troubles you. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] (no subject)

2013-04-25 Thread Lyudmila Dobysheva
and diagnostic again. 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] stop calculation

2013-04-28 Thread Lyudmila Dobysheva
hours. After this, or maybe just now if you cannot solve the first, make from terminal x lapw1 -dn and check again if this stopped program works. Best wishes, Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac

Re: [Wien] Cannot run kpoint parallel jobs - only serial. _An offer to developers_

2013-05-30 Thread Lyudmila Dobysheva
not created, there exist in the directory old zero error files. totalexec checks testerror and thinks that everything is ok and goes to lapw2. Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci

Re: [Wien] error in volumn optimization for TiC

2013-06-03 Thread Lyudmila Dobysheva
to decrease the radii. (There should be a total-energy jump after this procedure, so the volume-energy curve should have a kink at this volume). Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci

Re: [Wien] dstart error

2013-06-04 Thread Lyudmila Dobysheva
symmetry but the error is about in2c file. Maybe there occasionally appeared the complex-calculation mark in w2web? So, make the calculation with inversion: remove this mark if it exists in w2web, and change session information Best regards Lyudmila Dobysheva

Re: [Wien] subject: 1) error in scf mixer in wien 2k.12 2) problem in giving path by x-crysden

2013-06-08 Thread Lyudmila Dobysheva
mixer.def failed Do error files contain something? Check and write us about content of lapw0.error, lapw1.error, lapw2.error, lcore.error and mixer.error Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian

Re: [Wien] dstart error

2013-06-14 Thread Lyudmila Dobysheva
. I guess that you have used w2web and forgotten to press the lstart button. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] error

2013-07-09 Thread Lyudmila Dobysheva
abnormally. stop error Such diagnostic can have very many reasons and without detailed information we cannot even guess. Send all on the initialization. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br

Re: [Wien] (no subject)

2013-07-15 Thread Lyudmila Dobysheva
-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-polarization. Best wishes Lyudmila Dobysheva

Re: [Wien] phonons

2013-07-17 Thread Lyudmila Dobysheva
-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-polarization. Best wishes Lyudmila Dobysheva

Re: [Wien] U correction in Heusler alloys

2013-08-02 Thread Lyudmila Dobysheva
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. 426001

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

2013-08-16 Thread Lyudmila Dobysheva
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] Fwd: need clarification on changes in spin magnetic moment in cell after SCF run (reply to Dobysheva Tran sir)

2013-08-20 Thread Lyudmila Dobysheva
). 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' case.scf Best wishes Lyudmila Dobysheva -- Phys

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

2013-08-20 Thread Lyudmila Dobysheva
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 Dobysheva

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

2013-08-22 Thread Lyudmila Dobysheva
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.Kirova 132 RUSSIA

Re: [Wien] Regarding band structure

2013-09-11 Thread Lyudmila Dobysheva
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. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] Regarding band structure

2013-09-16 Thread Lyudmila Dobysheva
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. Best wishes Lyudmila

Re: [Wien] Insufficient virtual memory - LAPW2

2013-10-15 Thread Lyudmila Dobysheva
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 Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] (no subject)

2013-11-12 Thread Lyudmila Dobysheva
. 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.Kirova 132

Re: [Wien] spinel structure

2013-11-14 Thread Lyudmila Dobysheva
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 Lyudmila Dobysheva

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

2013-12-01 Thread Lyudmila Dobysheva
. 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 -- Phys.-Techn

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

2014-02-05 Thread Lyudmila Dobysheva
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 Dobysheva

Re: [Wien] mBJ calculation stops after 2 cycles

2014-02-05 Thread Lyudmila Dobysheva
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] mBJ calculation stops after 2 cycles

2014-02-06 Thread Lyudmila Dobysheva
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.Kirova 132 RUSSIA

Re: [Wien] volume optimization of hcp type metal

2014-03-26 Thread Lyudmila Dobysheva
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 taken larger. Best wishes   Lyudmila Dobysheva -- Phys

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

2014-12-05 Thread Lyudmila Dobysheva
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] Supercell structure co-ordinates are different in Wien2k and PHON

2014-12-05 Thread Lyudmila Dobysheva
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 atoms (which

Re: [Wien] Slow convergence of charge

2014-12-15 Thread Lyudmila Dobysheva
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] Slow convergence of charge

2014-12-16 Thread Lyudmila Dobysheva
And 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 Dobysheva

Re: [Wien] Slow convergence of charge

2014-12-16 Thread Lyudmila Dobysheva
, 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

2014-12-22 Thread Lyudmila Dobysheva
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 Izhevsk, ul.Kirova 132 RUSSIA

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

2014-12-25 Thread Lyudmila Dobysheva
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 -- Tel.:7

Re: [Wien] lapw1.error

2015-02-05 Thread Lyudmila Dobysheva
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. Best wishes Lyudmila Dobysheva

Re: [Wien] supercell calculation not converging

2015-03-06 Thread Lyudmila Dobysheva
, 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 132 RUSSIA

Re: [Wien] ROTDEF - Error

2015-04-01 Thread Lyudmila Dobysheva
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: l

Re: [Wien] Reg. installation of Wien2k 14.2

2015-04-01 Thread Lyudmila Dobysheva
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] supercell calculation not converging

2015-03-02 Thread Lyudmila Dobysheva
. 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), 722529(Fax

Re: [Wien] supercell calculation not converging

2015-03-03 Thread Lyudmila Dobysheva
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] semicore band-ranges too large problem

2015-03-01 Thread Lyudmila Dobysheva
it 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

2015-02-27 Thread Lyudmila Dobysheva
7.6275 -25794.221591 and Birch-Murnaghan: V0,B(GPa),BP,E0 469.9829 31.3139 27.4110 -25794.223651 Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132

Re: [Wien] Parallel running in ubuntu

2015-04-14 Thread Lyudmila Dobysheva
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 wishes Lyudmila Dobysheva

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

2015-04-07 Thread Lyudmila Dobysheva
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, ul.Kirova 132 RUSSIA

Re: [Wien] error in monoclinic optimization

2015-04-08 Thread Lyudmila Dobysheva
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 lyuk...@mail.ru 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 last

Re: [Wien] error in monoclinic optimization

2015-04-08 Thread Lyudmila Dobysheva
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 Dobysheva

Re: [Wien] Help regarding magnetic moment

2015-05-20 Thread Lyudmila Dobysheva
the 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] intel-mkl shared lib error

2015-06-04 Thread Lyudmila Dobysheva
___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] error in GGA+U calculation for 2D structure

2015-06-17 Thread Lyudmila Dobysheva
/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] charge fluctuation

2015-07-03 Thread Lyudmila Dobysheva
, 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 RUSSIA

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

2015-08-13 Thread Lyudmila Dobysheva
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] elast for magnetic material + curie temp

2015-08-20 Thread Lyudmila Dobysheva
the 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 RUSSIA

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

2015-08-24 Thread Lyudmila Dobysheva
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.Kirova 132 RUSSIA

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

2015-08-24 Thread Lyudmila Dobysheva
://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 Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] core leakage problem

2015-07-13 Thread Lyudmila Dobysheva
of 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] Problem in scf launching !!

2015-11-16 Thread Lyudmila Dobysheva
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

Re: [Wien] not reproducing MM in Cr

2015-10-09 Thread Lyudmila Dobysheva
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] Different Plasma Frequency (PF) for bulk and supercell Na

2015-10-13 Thread Lyudmila Dobysheva
, 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) 432045

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

2015-10-13 Thread Lyudmila Dobysheva
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. Lyudmila

Re: [Wien] Error in spin orbit coupling calculation

2015-07-12 Thread Lyudmila Dobysheva
, 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 132 RUSSIA

Re: [Wien] Problem in scf launching !!

2015-11-17 Thread Lyudmila Dobysheva
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 > > for

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

2015-08-28 Thread Lyudmila Dobysheva
=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=0.72150704 Z=0.34557915 -- The same occurs for atoms 25 and 26 ! Best wishes Lyudmila Dobysheva

Re: [Wien] Serial installation of WIENNCM

2015-09-08 Thread Lyudmila Dobysheva
directories, search cputim*. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7

Re: [Wien] Serial installation of WIENNCM package

2015-09-10 Thread Lyudmila Dobysheva
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 Best wishes Lyudmila Dobysheva

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

2015-09-11 Thread Lyudmila Dobysheva
is 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 >>> 'cputim.o

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

2015-09-29 Thread Lyudmila Dobysheva
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) E

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