Re: [Wien] (no subject)

2019-07-22 Thread Gavin Abo
Consider trying and using WIEN2k 19.1, because on the WIEN2k updates page [1] you can see several improvements and fixes have been made to the spin orbit code since WIEN2k 17.1. For example, intel-18.0.1 is a recent ifort compiler.  For SRC_lapwso under VERSION_18.1: 1.6.2018, you should see:

Re: [Wien] (no subject)

2019-07-22 Thread tran
In lapwso.def, the files used by the lapwso program are listed. Are all these files present in your directory and not empty? F. Tran On Monday 2019-07-22 15:23, Aamir Shafique wrote: Date: Mon, 22 Jul 2019 15:23:53 From: Aamir Shafique Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] (no subject)

2019-04-22 Thread Peter Blaha
Did you execute irrep (probably for a non-symmorphic SG) ?? rm case.irrepbeforex spaghetti Am 22.04.2019 um 10:56 schrieb Mansouri Tahar: Dear all, I am running optimization of the Fe-Si structure under a cubic symmetry. After performing volume cell optimization I tried to calculated

Re: [Wien] (no subject)

2019-03-12 Thread Laurence Marks
- > From: Laurence Marks > Date: 3/12/19 7:34 PM (GMT+05:00) > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] (no subject) > > The number of k-points needed depends upon: > a) Whether you are doing a pre-convergence, e.g. MSR1a or a final > convergence. >

Re: [Wien] (no subject)

2019-03-12 Thread umbreenrasheed
Subject: Re: [Wien] (no subject) The number of k-points needed depends upon:a) Whether you are doing a pre-convergence, e.g. MSR1a or a final convergence.b) The size of the cellc) Whether you have a metal or an insulator (partially occupied states at E_F)d) The atomic number -- high Z can

Re: [Wien] (no subject)

2019-03-12 Thread Laurence Marks
The number of k-points needed depends upon: a) Whether you are doing a pre-convergence, e.g. MSR1a or a final convergence. b) The size of the cell c) Whether you have a metal or an insulator (partially occupied states at E_F) d) The atomic number -- high Z can converge worse -- and whether you

Re: [Wien] (no subject)

2018-06-09 Thread Oleg Rubel
The short answer is: It should be a fully-relaxed structure of GaN (wurtzite). A longer answer is: One should think on how the polarization will manifest itself in experimental situation and select two structures (lambda_0) and (lambda_1) accordingly. If you are interested in group-III/N

Re: [Wien] (no subject)

2018-05-23 Thread Fecher, Gerhard
heochem.tuwien.ac.at Betreff: Re: [Wien] (no subject) Magnetic field is applied to induce orbital effects here. On Wed, May 23, 2018 at 11:23 AM, Karel Vyborny <vybor...@fzu.cz<mailto:vybor...@fzu.cz>> wrote: All right, I see. And what do you need the magnetic field for? Is it re

Re: [Wien] (no subject)

2018-05-22 Thread sudipta
Magnetic field is applied to induce orbital effects here. On Wed, May 23, 2018 at 11:23 AM, Karel Vyborny wrote: > All right, I see. And what do you need the magnetic field for? Is it > really to induce "orbital effects" or you just need to manipulate magnetic > moments (if

Re: [Wien] (no subject)

2018-05-22 Thread Karel Vyborny
All right, I see. And what do you need the magnetic field for? Is it really to induce "orbital effects" or you just need to manipulate magnetic moments (if your system is magnetic)? Cheers, Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253

Re: [Wien] (no subject)

2018-05-22 Thread sudipta
Hi all, I am not calculating MR directly from WIEN2K, what I want to do is to get a band structure at particular direction of magnetic field (say 3T at different angle 20, 40, 60, 80 and so on...) with current. I shall use that band structure in DMFT to get resistance. So I asked how to apply

Re: [Wien] (no subject)

2018-05-22 Thread Gavin Abo
Someone else may know differently, but as far as I know, WIEN2k has no function for calculating MR (magnetoresistance). I don't know the details of what your are trying to do exactly, but it may be that WIEN2k's magnetic field doesn't do what you think it does. Refer to the previous posts:

Re: [Wien] (no subject)

2018-05-15 Thread Laurence Marks
That is due to overlapping spheres. You need to use smaller spheres (in setrmt) when initializing, as explained in the user guide. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi

Re: [Wien] (no subject)

2018-05-12 Thread Gavin Abo
Regarding the LOPW error, you might try increasing the RKmax value (in case.in1[c]) [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13902.html , http://susi.theochem.tuwien.ac.at/reg_user/faq/rkmax.html ]. On 5/11/2018 9:49 PM, Arvind Kumar wrote: Dear Prof. Blaha and

Re: [Wien] (no subject)

2018-05-12 Thread Gavin Abo
First, the WIEN2k updates page says the 17.1 contains some bug fixes to repair some severe issues found in previous versions like 16.1 [ http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  So you may want to consider using 17.1 and also apply the fixes to it found in the mailing list

Re: [Wien] (no subject)

2018-05-11 Thread sandeep arora
That's due to nearest neighbour distance is less than the sum of rmt's in structure, so reduce them. Sandeep Kumar From: Arvind Kumararvindku...@arsd.du.ac.in Sent:Sat, 12 May 2018 09:19:15 +0530 To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] (no subject) Dear Prof. Blaha and Wien2k

Re: [Wien] (no subject)

2018-04-25 Thread Riyajul Islam
Thank you for the suggestion. I ran the program "x lapw1 -band -p" and it worked perfectly. I think there is some issue with the "x lapw1 -band". Again thank you for replying back to me. On Wed, 25 Apr 2018, 6:48 pm Md. Fhokrul Islam, wrote: > Hi, > > If a system doesn't

Re: [Wien] (no subject)

2018-04-25 Thread Lyudmila Dobysheva
25.04.2018 17:12, Riyajul Islam wrote: The purpose of my calculations is to get the ZnS bandstucture. Electron density and DOS calculations were successful, when it comes to bandstructure I am unable to run "x lapw1 -band" and I am getting the following error message: forrtl: severe (24):

Re: [Wien] (no subject)

2018-04-25 Thread Md. Fhokrul Islam
Hi, If a system doesn't have inversion symmetry then you need to add -c switch. Try, ' x lapw1 - c -band'. best, Fhokrul From: Wien on behalf of Riyajul Islam Sent: Wednesday, April 25, 2018 1:12

Re: [Wien] (no subject)

2018-04-02 Thread Gavin Abo
You need to add libopenblasp.so.0 to your Linux environment [ https://help.ubuntu.com/community/EnvironmentVariables ]. After installing WIEN2k with gfortran [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17175.html ], I seem to recall having a similar error. If I recall

Re: [Wien] (no subject)

2017-09-10 Thread pieper
That's why I told you to look critically at both, the experiments and the calculations: in experiments a high Neel temperature may hide an AF state. However, you do realize that changing the convergence criteria alone almost certainely will NOT give you the large moment moment Gerhard Fecher

Re: [Wien] (no subject)

2017-07-23 Thread Nacir GUECHI
see case.trace; the third line represents concetration per unit cell, while the 5th line corresponds to seebeck coefficient.  ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  

Re: [Wien] (no subject)

2017-07-15 Thread Oleg Rubel
Thank you, Ali, for the bug report and Gavin for the analysis! BerryPI is fixed (https://github.com/spichardo/BerryPI) and there is no need to change w2w. I have not done extensive tests, but Tutorial 1 worked in the SP mode. I hope your calculation will now work too Oleg -- Oleg Rubel (PhD,

Re: [Wien] (no subject)

2017-07-14 Thread Gavin Abo
There may be two problems. The first problem could be with wien2wannier. The WIEN2k 17.1 package seems to have a version 1 write_inwf_lapw file: username@computername:~/Desktop$ cd $WIENROOT username@computername:~/WIEN2k$ sed -n 29p write_inwf_lapw __version__ = "$version:

Re: [Wien] (no subject)

2017-02-10 Thread Peter Blaha
Check out the file /home/IITJHOME/ambeshst/goutam/2017/Feb/10feb/stcmts/./stcmts.help031 I expect that you will find "" in it, leading to the reading errors. Check out for which energies this happens. It should happen only for high lying (unoccupied) bands and if you are not interested in

Re: [Wien] (no subject)

2016-09-18 Thread Peter Blaha
Maybe using joint from the optics package one can limit the bands. Otherwise you would have to hack the tetra code (very simple). On 09/18/2016 09:00 AM, Jyoti Krishna wrote: Dear Sir, Is it possible to obtain DOS for individual bands from Wien2k ? Jyoti Krishna Research Scholar Department

Re: [Wien] (no subject)

2016-08-22 Thread delamora
WIEN2k is an all electron Muffin Tin model, that is, outside the Muffin Tin radius, Rmt, it uses plane waves, inside Rmt it uses atomic-like orbitals, that are all electron. In this model the all electron calculation takes little time since it is inside the Muffin Tin sphere. Outside Rmt the

Re: [Wien] (no subject)

2016-06-29 Thread Peter Blaha
Read the UG, where it is described in detail how one should proceed. Am 29.06.2016 um 16:13 schrieb Jing Qun: Hi, Can anyone tell me how to perform the local mBJ? In $WIENROOT/SRC_lapw0/vxclm2.f, it said: ! potential option 30: "local" modified Becke-Johnson for the exchange potential and !

Re: [Wien] (no subject)

2016-06-23 Thread Peter Blaha
You cannot do so calculations in xcrysden. For the FS you use ONLY the last step in xcrysden, everything else you do previously by hand. On 06/23/2016 09:47 AM, Jyoti Krishna wrote: Dear Prof. Blaha, I have calculated Fermi surface by copying case.outputso file to case.output1up . However,

Re: [Wien] (no subject)

2016-06-23 Thread Jyoti Krishna
Dear Prof. Blaha, I have calculated Fermi surface by copying case.outputso file to case.output1up . However, I see a part of Fermi surface at Gamma point which shouldn't be there as per bandstructure. When I generate a dense k-mesh through Xcrysden, I see that it adds inversion symmetry. Should I

Re: [Wien] (no subject)

2016-06-23 Thread Peter Blaha
What errors ??? I just tried it and it works. For spin-pol. case You may have to copy case.outputso to case.output1up On 06/22/2016 07:23 PM, Jyoti Krishna wrote: Hello Prof. Blaha , Could you please suggest me that in Wien2k, how can I get Fermi surface plot in Xcrysden by taking

Re: [Wien] (no subject)

2016-05-13 Thread Peter Blaha
Checkout your case.in2c file. It must contain TOT or FOR, but it looks you just have FER Am 13.05.2016 um 18:53 schrieb saurabh samant: Dear WIEN2k users I have done a GGA+U+SO calculation. After its convergence, calculated dos followed by bandstructure successfully. Sir, after that I again

Re: [Wien] (no subject)

2016-05-13 Thread saurabh samant
This is only for testing. Plz ignore it. On Sat, May 14, 2016 at 12:44 AM, saurabh samant wrote: > This is only for testing, Plz ignore it. > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at >

Re: [Wien] (no subject)

2016-05-02 Thread Gavin Abo
I don't see the case.struct attached and all the input/output of init_lapw up to dstart. So I can only guess that the error is likely caused by a problem with your case.struct [1-3]. [1] http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10795.html [2]

Re: [Wien] (no subject)

2016-03-19 Thread delamora
Interesting question for me My answer is that when you have small orbitals that do not overlap, like 4f, mixed with larger orbitals, then they do not contribute to the conductivity. So optical gap is smaller than electronic gap You can check wikipedia; https://en.wikipedia.org/wiki/Band_gap

Re: [Wien] (no subject)

2016-03-07 Thread said chibani
Dear Wien Users , how to determine optical gap from the graph of optical properties ? is determine from the graph of absorption coefficient? and how ? 2016-03-02 12:32 GMT+01:00 said chibani : > Dear Wien Users , > how to interpret the graphs of the optical properties

Re: [Wien] (no subject)

2016-03-04 Thread Muhammad Sajjad
here is optimized SnO2 structure blebleble P LATTICE,NONEQUIV.ATOMS: 2 136_P42/mnm MODE OF CALC=RELA unit=bohr 8.990462 8.990462 6.039906 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 8 -1: X=0.5000 Y=0.5000

Re: [Wien] (no subject)

2016-03-04 Thread mourad boujnah
Dear Qassim The problem is in RMT of your structure so in the initialisation use 5% to reduce it then it will works. Good luck. On Mar 4, 2016 10:23 AM, "Qasim Mahmood" wrote: > Dear Wien2k users I want to optimize the the tetragonal structure of SnO2 > with space group

Re: [Wien] (no subject)

2016-03-03 Thread said chibani
have you courses for explained interpretation of optical properties? parce que j'ai calculer les propriétés optique avec wien_14 I need to interpret this measurement so give me a solution 2016-03-03 11:49 GMT+01:00 Karel Vyborny : > Dear Said, > your question is too general

Re: [Wien] (no subject)

2016-03-03 Thread Karel Vyborny
Dear Said, your question is too general for anyone here to answer in detail - interpreting optical properties of solids can easily be a one-semester course for 3rd-year physics students or so. The central quantity is the frequency-dependent permittivity calculated in WIEN using Eq. (14) of

Re: [Wien] (no subject)

2016-02-21 Thread Gavin Abo
Below is a list of the documentation that I know about for case.intrans: a) The article titled "BoltzTraP. A code for calculating band-structure dependent quantities" by G. Madsen and D. J. Singh [ http://arxiv.org/abs/cond-mat/0602203v1 ] b) The BoltzTraP UserGuide. This is UserGuide.pdf

Re: [Wien] (no subject)

2016-02-21 Thread Dr. K. C. Bhamu
You can take it from experimental reported data (i.e. experimental relaxation time). Bhamu On Sun, Feb 21, 2016 at 1:14 PM, boudiaf khadidja < boudiafkhadidj...@gmail.com> wrote: > in the BoltzTraP code, if the relaxation time taken as a constant, what it > is this constant equal? > >

Re: [Wien] (no subject)

2016-02-02 Thread Gavin Abo
Sorry, there is a mistake in my previous post. The BACKSPACE(2) should be BACKSPACE(22). I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu 14.04 LTS), and changing line 1015 in SRC_mixer/mixer.F from write(22,*)':WARNING: K-list has changed' to BACKSPACE(22)

Re: [Wien] (no subject)

2016-02-02 Thread Laurence Marks
The change that has been incorporated already in mixer.F for the next release is changing "write(22" to "write(21". This is KISS. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] (no subject)

2016-02-02 Thread Gavin Abo
Ok, thanks. I will make that change to "write(21" in my WIEN2k code to be consistent with the next release. Chibani, if it helps, attached is the new mixer.patch file. Please ignore the mixer.patch in my previous post, which had a mistake in it anyway. You can follow the same steps in the

Re: [Wien] (no subject)

2016-01-21 Thread said chibani
So thank you but I don't understand this solution give me simple ou easy solution if you have another compiler like ifort please pass to me because I have just gfortran it does not work 2016-01-21 7:42 GMT+01:00 Gavin Abo : > I don't have a code fix. > > However, my

Re: [Wien] (no subject)

2016-01-21 Thread Laurence Marks
What almost certainly happened is that there was an earlier error, before the mixer. Do "cat *.error" to find out what failed. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] (no subject)

2016-01-21 Thread Peter Blaha
If the error is really caused by gfortran and not by an "user-error", you can fix it by: cd $WIENROOT/SRC_mixer/ edit mixer.F and replace two "write(22" statements by "write(21". Then recompile: make and cp mixer .. Peter Blaha On 01/21/2016 12:49 PM, said chibani wrote: So

Re: [Wien] (no subject)

2016-01-20 Thread Gavin Abo
I don't have a code fix. However, my understanding from the information at the following links is that gfortan was updated to follow the Fortran standard for the EOF (end of file) marker starting with versions greater than about 4.5, such that the WIEN2k code has to be adjusted so that it

Re: [Wien] (no subject)

2016-01-20 Thread said chibani
thank you for the solution but there is another problem when he optimize I lanch this point -10 -5 0 5 10 in example Tic S.vns -> ./S_vol_-10.0_default.vns S.vnsup -> ./S_vol_-10.0_default.vnsup S.vnsdn -> ./S_vol_-10.0_default.vnsdn S.r2v -> ./S_vol_-10.0_default.r2v S.r2vdn ->

Re: [Wien] (no subject)

2016-01-19 Thread Gavin Abo
The WIEN2k program needs the case directory and files in it (like case.struct) to have the same name [ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-May/009136.html ]. In your post, it looks like you have the following. case directory: WIEN2k file: GaAs.struct However, it needs to

Re: [Wien] (no subject)

2016-01-19 Thread said chibani
Dear WIEN2K users I'm new in wien2k, when I tried the the example of GaAS, but it doesn't work :~/WIEN2k$ ./GaAs.struct bash: ./GaAs.struct: Permission denied said@said-S:~/WIEN2k$ x nn specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 At line 123 of

Re: [Wien] (no subject)

2015-12-31 Thread Dr. K. C. Bhamu
Did you select proper directory? Check on the top whether you are working in current working DIR or old one. If you are still in old DIR select "change DIR" from left menu and choose proper DIR. Hope it will help. regards *Dr. K. C.

Re: [Wien] (no subject)

2015-12-24 Thread Gavin Abo
You probably compiled WIEN2k as a 32 bit application on a 64 bit Ubuntu. So when it tries to load the 64 bit libfftw3.so.3, it gives that error because it needs and cannot find the 32 bit libfftw3.so.3 [

Re: [Wien] (no subject)

2015-12-24 Thread said chibani
dear tomas the probleme is error while loading shared libraries: libfftw3.so.3: wrong ELF class: ELFCLASS64 hup: Command not found. please give men answer 2015-12-24 7:55 GMT+01:00 Gavin Abo : > For Ubuntu, you can read the Ubuntu Documentation. For example, you can >

Re: [Wien] (no subject)

2015-12-23 Thread said chibani
DEAR TOMAS thank you for your answer but I d'ont understand this solution because I m a new in the program lunix ubunto and wien2k please help me said 2015-12-23 13:26 GMT+01:00 Tomas Kana : > Dear Said, > Will you try to initialize in the terminal window instead? > Just go to

Re: [Wien] (no subject)

2015-12-23 Thread Gavin Abo
For Ubuntu, you can read the Ubuntu Documentation. For example, you can go to: https://help.ubuntu.com/ Next, enter in the search box: terminal Then, you should be able to find things like "What is a terminal and how do I open and use it?":

Re: [Wien] (no subject)

2015-12-23 Thread Tomas Kana
Dear Said, Will you try to initialize in the terminal window instead? Just go to your case directory and type init_lapw With best regards Tomas -- Původní zpráva -- Od: said chibani Komu: wien@zeus.theochem.tuwien.ac.at Datum: 23. 12. 2015

Re: [Wien] (no subject)

2015-12-03 Thread Lyudmila Dobysheva
02.12.2015 11:20, Dr. K. C. Bhamu wrote: The Sc atom should be bonded only with O but when I see by repetition of unit cell in X and Y-direction I saw that Sc atom is also bonded by surrounding Sc. So it make me in doubt that whether the structure is fine or there is any mistake in strut file.

Re: [Wien] (no subject)

2015-12-03 Thread Fecher, Gerhard
87 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [kcbham...@gmail.com] Gesendet: Donnerstag, 3. Dezember 2015 10:27 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] (no subject) Thanks Lyudmila

Re: [Wien] (no subject)

2015-12-03 Thread Dr. K. C. Bhamu
> 55099 Mainz >> and >> Max Planck Institute for Chemical Physics of Solids >> 01187 Dresden >> >> Von: wien-boun...@zeus.theochem.tuwien.ac.at [ >> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [ >>

Re: [Wien] (no subject)

2015-12-03 Thread Dr. K. C. Bhamu
Thanks Lyudmila I checked output of nn program. It looks like ok. But when I visualize it in XCrysden it looks strange. Can you see once the attached struct file in your XCrysden environment? Bhamu On Thu, Dec 3, 2015 at 3:47 PM, Lyudmila Dobysheva wrote: > 02.12.2015

Re: [Wien] (no subject)

2015-12-03 Thread Dr. K. C. Bhamu
.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. Bhamu [ > kcbham...@gmail.com] > Gesendet: Donnerstag, 3. Dezember 2015 10:27 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] (no subject) > > Thanks Lyudmila > I checked output of nn progra

Re: [Wien] (no subject)

2015-11-23 Thread Peter Blaha
I hope you have changed the "0" with the atom-number you want to emphasisze. And: For a large cell with rather delocalized electrons it might be that you have to enlarge the size parameter considerable. Try, just for fun, 0.2 --> 5.0 and check if you see anything. PS: I assume, that x

Re: [Wien] (no subject)

2015-09-20 Thread Peter Blaha
On the last screen of "siteconfig" it was telling you, that now every user which wants to use wien2k should execute ./userconfig_lapw This will setup the environment for you. Am 19.09.2015 um 15:58 schrieb Mohammed S. Mohammed: After finish the setup and when try to make ./w2web the

Re: [Wien] (no subject)

2015-09-04 Thread Gavin Abo
On page 73 in the UG, it is outputM (with a capital M). This is different from the outputm (with a lower case m) in your email. Like bcc Cr, you should not use min_lapw on the TiC usersguide example as it has "fixed" atomic positions at (0,0,0) and (0.5,0.5,0.5) [

Re: [Wien] (no subject)

2015-09-04 Thread Laurence Marks
Hmmm, not sure I can remember exactly what ESUM, EKIN are. One general comment about the Wien case.output* files compared to the simpler log files case.scf*, the later end up being collated into case.scf. These files tend to have in them material which was at one time useful for something, often

Re: [Wien] (no subject)

2015-07-20 Thread sikander Azam
Dear sir Gerhard Please guide me what to change in the NiO_new.inst file, I am sorry to say I don't know. With best regards sikander On Mon, Jul 20, 2015 at 2:08 AM, Fecher, Gerhard fec...@uni-mainz.de wrote: why did you continue after the program told you: You have to change your atomic

Re: [Wien] (no subject)

2015-07-20 Thread Fecher, Gerhard
why did you continue after the program told you: You have to change your atomic configuration in NiO_new.inst Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

Re: [Wien] (no subject)

2015-07-06 Thread Oleg Rubel
There are two possibilities: use structure editor (an octave tool, which is a part of Wien2k) or VESTA package. See this thread for details http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12541.html Once you have the surface, layers can be removed manually to achieve a desired

Re: [Wien] (no subject)

2015-07-06 Thread Peter Blaha
Use the structeditor (see UG). It is a very versatile tool and can create a surface from a bulk structure with arbitrary surface index and chosen atom at the top layer. On 07/06/2015 05:17 PM, chin Sansu wrote: Dear Wien2k users Is there any way to terminate atomic-layer of a surface with

Re: [Wien] (no subject)

2015-06-10 Thread pieper
Dear Sikander Azam, there seems to be agreement that DFT calculates the ground state, and that this state is occupied at T=0 K. So there are two cases: 1) If comparison with your experiment works at some finite temperature it stands to reason that the probability of observing the ground

Re: [Wien] (no subject)

2015-06-09 Thread Nazia Erum
Thanks Mr. Rahnama but the question is still there that why zero kelvin DFT based calculations are compared with experimentally calculated values at 0 K temp thanks Date: Tue, 9 Jun 2015 12:12:06 + From: rahn...@hsu.ac.ir To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien

Re: [Wien] (no subject)

2015-06-09 Thread rahnama
Dear Sikander, DFT based calculations are the ground state calculations. In this state, Energy of system without any perturbation is minimum at Zero K. Regards, Rahnama From: sikandar azam sikandar...@yahoo.com To: wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, June 9, 2015 2:32:33 PM

Re: [Wien] (no subject)

2015-05-07 Thread Gavin Abo
There is x qtl. You can read about it in section 8.19 of the WIEN2k 14.2 usersguide starting on page 167 [ http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]. For 4f orbitals, there is a general set or a cubic set [ http://winter.group.shef.ac.uk/orbitron/AOs/4f/index.html ]. In

Re: [Wien] (no subject)

2015-05-05 Thread Elias Assmann
Hi, I am a bit late to this thread, but I wanted to point to this earlier post where I had the same problem: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10349.html I /think/ I found that the error happened with gfortran but not ifort (which might help explain how the

Re: [Wien] (no subject)

2015-04-23 Thread Laurence Marks
Luaña Cabal vic...@fluor.quimica.uniovi.es Enviado: jueves, 23 de abril de 2015 07:54 a. m. Para: A Mailing list for WIEN2k users Cc: Victor Luaña Asunto: Re: [Wien] (no subject) On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote: I m a beginner and i want to study a compound

Re: [Wien] (no subject)

2015-04-23 Thread delamora
de abril de 2015 07:54 a. m. Para: A Mailing list for WIEN2k users Cc: Victor Luaña Asunto: Re: [Wien] (no subject) On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote: I m a beginner and i want to study a compound of ABO3 type pervoskite with space group *pbnm*.I have got confused

Re: [Wien] (no subject)

2015-04-23 Thread Víctor Luaña Cabal
On Thu, Apr 23, 2015 at 05:56:00PM +0530, Shakeel Khandy wrote: I m a beginner and i want to study a compound of ABO3 type pervoskite with space group *pbnm*.I have got confused with the atomic positions of *pbnm *spacegroup. Although the experimental atomic positions are in my hand,but the

Re: [Wien] (no subject)

2015-04-23 Thread Laurence Marks
Negative atomic position just means that someone did not properly reduce them. Just add 1.0, or use them as is, they should be corrected by the code to their conventional forms. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern

Re: [Wien] (no subject)

2015-04-01 Thread Peter Blaha
No reasonable information - no help possible. My guess: your structure is (very ??) wrong. On 03/31/2015 09:51 AM, Suman Bangar wrote: i found an error about Li,H and added H we take rmt for Li=2.0, H=1.3, addaed H=0.95 in space group of fm-225,in NaCl structure (B1). Error in LAPW1

Re: [Wien] (no subject)

2015-03-08 Thread Gavin Abo
Search the archive: http://www.mail-archive.com/search?q=%22FERMI+-+Error%22l=wien@zeus.theochem.tuwien.ac.at On 3/8/2015 1:53 AM, Qasim Mahmood wrote: Dear Wien2k Users, I am working on alloys under pressure study during run SCF following error occur. what should I do? FORTRAN STOP FERMI -

Re: [Wien] (no subject)

2015-01-30 Thread Dr. K. C. Bhamu
Thank you very much Prof Blaha and Prof Khuong. regards Bhamu On Thu, Jan 29, 2015 at 9:56 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: An optical band gap is usually a direct band gap (You can't change the momentum of the electron by photons, only if they are coupled to phonons

Re: [Wien] (no subject)

2015-01-29 Thread Peter Blaha
An optical band gap is usually a direct band gap (You can't change the momentum of the electron by photons, only if they are coupled to phonons too). The experimental gap can be both, the fundamental (maybe indirect) or the optical gap, this depends if the experimental gap was measured

Re: [Wien] (no subject)

2015-01-29 Thread Dr. K. C. Bhamu
Dear Wien2k User I am still waiting for my question. The question is that If a compound shows two band gaps, direct and indirect then which one should be compared with optical/experimental band gap? regards *Bhamu* On Fri, Jan 9, 2015 at 10:56 AM, Dr. K. C. Bhamu kcbham...@gmail.com wrote:

Re: [Wien] (no subject)

2015-01-29 Thread Ong Phuong Khuong (IHPC)
* From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Dr. K. C. Bhamu Sent: Thursday, 29 January, 2015 9:11 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] (no subject) Dear Wien2k User I am still waiting for my question

Re: [Wien] (no subject)

2015-01-01 Thread Peter Blaha
GGA+U needs a spin-polarized setup. However, you can do a nonmagnetic calculation using: runsp_c_lapw -orb Am 01.01.2015 um 12:08 schrieb Karima Karim: Dear All could you please let me know what change we can make to calculated SCF with GGA+U for non magnetic (NM) I found error ERROR:

Re: [Wien] (no subject)

2015-01-01 Thread sandeep
try...including case.inorb from scr directory in wien2k installed directory On 01-Jan-2015 4:40 pm, Karima Karim karima...@yahoo.fr wrote: Dear All could you please let me know what change we can make to calculated SCF with GGA+U for non magnetic (NM) I found error ERROR: option -orb does

Re: [Wien] (no subject)

2014-12-27 Thread tran
Hi, In case.scf several magnetic moments are printed (their definitions are obvious): :MMINT: MAGNETIC MOMENT IN INTERSTITIAL :MMI001: MAGNETIC MOMENT IN SPHERE 1,2,3,etc. :MMTOT: MAGNETIC MOMENT IN CELL For instance, if the experimental value is the atomic magnetic moment in an

Re: [Wien] (no subject)

2014-11-21 Thread Kevin Jorissen
Hello Sikander, The dos (tetra) program looks at all the eigenvalues that were produced by the lapw1 program that is a part of the SCF cycle. It calculates the DOS by interpolating and summing those eigenvalues over k-points. Most likely you need to * change the upper energy limit for

Re: [Wien] (no subject)

2014-11-21 Thread Kevin Jorissen
Hi Sikander, most likely you made an error in the input. Unfortunately it is impossible to say with only this information (unless I'm mistaken). Have you successfully completed some simpler tutorials and calculations with WIEN2k? Cheers, Kevin On Fri, Nov 21, 2014 at 3:02 PM, sikandar azam

Re: [Wien] (no subject)

2014-11-16 Thread Gavin Abo
? ?kevinjorissen...@gmail.com? *To:* ?A Mailing list for WIEN2k users? ?wien@zeus.theochem.tuwien.ac.at? *Sent:* Tuesday, 28 October 2014, 2:24:57 *Subject:* Re: [Wien] (no subject) 1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now. 2. Spend a few hours reading the users guide

Re: [Wien] (no subject)

2014-11-15 Thread Mona Rahimian
@zeus.theochem.tuwien.ac.at‬ Sent: Tuesday, 28 October 2014, 2:24:57 Subject: Re: [Wien] (no subject) 1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now. 2. Spend a few hours reading the users guide and do the TiC example in the back of the users guide. 3. Keep an eye out for the next

Re: [Wien] (no subject)

2014-10-29 Thread Elias Assmann
On 10/28/2014 10:24 AM, Kevin Jorissen wrote: 1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now. 14.2 actually ;-P ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] (no subject)

2014-10-28 Thread Kevin Jorissen
1. Upgrade WIEN2k ; your version is much too old. We have version 14.1 now. 2. Spend a few hours reading the users guide and do the TiC example in the back of the users guide. 3. Keep an eye out for the next WIEN2k workshop -- a great way to learn all about WIEN2k from the experts. We'll be

Re: [Wien] (no subject)

2014-09-23 Thread Kevin Jorissen
You should post - your input structure - the exact input you gave after typing x supercell - the output structure (1*1*1 means you're just replicating your original structure ... possibly converting the lattice type -- right?) Cheers, Kevin On Tue, Sep 23, 2014 at 1:39 PM, kalsoom Khan

Re: [Wien] (no subject)

2014-08-29 Thread Fecher, Gerhard
Please set-up youre e-mail programm that it does not send the same e-mail mor than one time Thank you very much Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is.

Re: [Wien] (no subject)

2014-08-29 Thread Gavin Abo
Please some one send me the commands for calculating the anti-ferromagnetic calculation. i did these steps did initialization did changes case.inst The commands are given in section 4.5.4 Antiferromagnetic (AFM) calculations of the Wien2k 13.1 usersguide [

Re: [Wien] (no subject)

2014-08-28 Thread Oleg Rubel
If you would resubmit your request to the mail list WITH the structure file, someone can possibly help. Oleg On Thu, Aug 28, 2014 at 9:19 AM, sikandar azam sikandar...@yahoo.com wrote: Dear All please help me I am making the supercell, when i give x supercell command then i get this

Re: [Wien] (no subject)

2014-08-28 Thread Tomas Kana
Dear Sikander, The program supercell just tells you that it does not want  CYZ lattice.  You should rewrite your original cell in a Primitive lattice  (P instead of CYZ). Your original CYZ lattice is base-centered.  Rewrite the CYZ (or the number of space group) in w2web to P. Then you must

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