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
@zeus.theochem.tuwien.ac.at Subject: [Wien] (no subject) Hello, I have installed Wien2k 17.1 with compiler intel-18.0.1. - Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA. - SOC was initiated from the command line using initso_lapw but I got the following error message: lapwso

[Wien] (no subject)

2019-07-22 Thread Aamir Shafique
Hello, I have installed Wien2k 17.1 with compiler intel-18.0.1. - Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA. - SOC was initiated from the command line using initso_lapw but I got the following error message: lapwso lapwso.def failed > stop error *With Best

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

[Wien] (no subject)

2019-04-22 Thread 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 the electronic properties especially the band structure. Unfortunately I have got the following error message: ERROR: incorrect classes 0.4u 0.0s

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

[Wien] (no subject)

2019-03-12 Thread umbreenrasheed
How many k points should be selected for 8 parallel processors selection in wein2k..What is general relation between the two?___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] (no subject)

2018-09-10 Thread mitra narimani
I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

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

[Wien] (no subject)

2018-06-08 Thread Harzellaoui Abdelkader
hello I tried Berrypi's accompanying code and exactly the GaN  tutorial4. my question is how to create the GaN_W structure. because I see that it is important if I want to calculate the polarization or phase of another structure. Thank you ___ Wien

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:

[Wien] (no subject)

2018-05-22 Thread sudipta
I want to calculate anisotropy in magnetoresistance. I want to to apply both magnetic field and current at same time to a system. In wien2k through inorb I can apply magnetic field, but how to give current at the same time. -- Sudipta koley Department of Physics IIT KHARAGPUR

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

[Wien] (no subject)

2018-05-14 Thread Arvind Kumar
Dear Prof. Blaha and Wien2k users, I am trying to run scf on DyInZn and other related compounds but it shows error during run scf *> stop error * *LOPW error* *LAPW0 END* *hup: Command not found* I am running these calculation by Wien2k 16.1 version compiled in HP laptop

[Wien] (no subject)

2018-05-14 Thread Arvind Kumar
Dear Prof. Blaha and Wien2k users, I am trying to run volume optimization calculation on Gd2Cu2In and other related compounds but it shows error during run scf *ERROR status in Gd2Cu2In_vol_ -10.0* *> stop error * *NN Error* *LAPW0 END* *hup: Command not found* I am

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

[Wien] (no subject)

2018-05-11 Thread Arvind Kumar
Dear Prof. Blaha and Wien2k users, I am trying to run scf on DyInZn and other related compounds but it shows error during run scf *> stop error * *LOPW error* *LAPW0 END* *hup: Command not found* I am running these calculation by Wien2k 16.1 version compiled in HP laptop

[Wien] (no subject)

2018-05-11 Thread Arvind Kumar
Dear Prof. Blaha and Wien2k users, I am trying to run volume optimization calculation on Gd2Cu2In and other related compounds but it shows error during run scf *ERROR status in Gd2Cu2In_vol_ -10.0* *> stop error * *NN Error* *LAPW0 END* *hup: Command not found* I am

Re: [Wien] (no subject)

2018-04-25 Thread Riyajul Islam
<riyaju...@gmail.com> > *Sent:* Wednesday, April 25, 2018 1:12 PM > *To:* wien@zeus.theochem.tuwien.ac.at > *Subject:* [Wien] (no subject) > > Dear WIEN2K developers, > I am running wien version 17.1 with operating system Centos7. The purpose > of my calculations is to get

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
5, 2018 1:12 PM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] (no subject) Dear WIEN2K developers, I am running wien version 17.1 with operating system Centos7. The purpose of my calculations is to get the ZnS bandstucture. Electron density and DOS calculations were successful, w

[Wien] (no subject)

2018-04-25 Thread Riyajul Islam
Dear WIEN2K developers, I am running wien version 17.1 with operating system Centos7. 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

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

[Wien] (no subject)

2018-04-02 Thread Amir Zayyani
Dear wien2k users I have installed wien2k 17.1 yesterday. When I click on “x dstart” ,this error appears and I don’t know how to fix it. The error is “/usr/local/codes/WIEN2k_17.1/dstart: error while loading shared libraries: libopenblasp.so.0: cannot open shared object file: No such file

[Wien] (no subject)

2018-02-13 Thread eric duverger
Hello, Please re-enable my membership to the mailing list of Wien. Thanks, E. Duverger ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

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

[Wien] (no subject)

2017-09-08 Thread Abderrahmane Reggad
Hi Before doing the calculation again with the new energy and charge criterion I let you this old article http://journals.jps.jp/doi/abs/10.1143/JPSJ.14.196 Best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

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,  

[Wien] (no subject)

2017-07-23 Thread rahmani rabea
hello every one, I currently work with code boltz trap. I would like to plot the coefficient of seebeck according to concentration of dopping (S = f (n) . I did not find the coeficient of seebeck as a function of concentration of the doping. ___

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:

[Wien] (no subject)

2017-07-14 Thread ali ali
Dear Elias Assman, I am working on BerryPI code. After completing scf when I want to run the berrypi command it gives the following error. I don't know what to do know? I will be very thankful to you if you guide me. Best Regards ccms@ccms:~/WIEN2k/ali/BiFeO3/96$ berrypi -s -k6:6:6 [ BerryPI ]

[Wien] (no subject)

2017-02-12 Thread boudiaf khadidja
Dear Wien2K users,Hello whene i calculat the band structure of a half Hausleur compound, I find an inderect gap. but the fermi level 'EF' is above the conduction band. if this result normal?. and if this compound is a semi-conducteur? thank's. ___ Wien

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

[Wien] (no subject)

2017-02-09 Thread GOUTAM KUMAR GUPTA
Dear all I am trying to run quaternary chalcogenide structure with no spin (non-magnetic). After running some cycle of scf, i am getting warning in lapw0 and finally system gets converged > stop ec cc and fc_conv 1 1 1 :CHARGE convergence: 0 0. .000423 :ENERGY convergence: 1 0.0001

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

[Wien] (no subject)

2016-09-18 Thread Jyoti Krishna
Dear Sir, Is it possible to obtain DOS for individual bands from Wien2k ? Jyoti Krishna Research Scholar Department of Physics Indian Institute of Technology Roorkee, Roorkee, Uttrakhand. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] (no subject)

2016-09-06 Thread fatemeh badieian baghsiyahi
-- Fatemeh Badieian Baghsiyahi IRAN, BOJNORD Kosar University, Faculty of Sciences, Faculty member ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] (no subject)

2016-09-06 Thread fatemeh badieian baghsiyahi
-- Fatemeh Badieian Baghsiyahi IRAN, BOJNORD Kosar University, Faculty of Sciences, Faculty member ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] (no subject)

2016-08-22 Thread delamora
tuwien.ac.at Asunto: [Wien] (no subject) Hi to all. please tell me how can i use pseudopotential in initial calculation to take a shorter time in computation LAPW1? thanks a lot. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.

[Wien] (no subject)

2016-08-22 Thread forouzan ghaderi
Hi to all.please tell me how  can i use pseudopotential in initial calculation to take a shorter time in computation LAPW1?thanks a lot. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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 !

[Wien] (no subject)

2016-06-29 Thread Krishnaveni. S
*Hi wien2k users * *I have been working on a full Heusler alloy Ru2TiSi. Number of valence electrons are 24 and magnetic moment is zero. So, I performed a calculation without spin polarization. I observed that there was a very small DoS (0.33 /Ry)crossing at fermi level,they were due to d

[Wien] (no subject)

2016-06-23 Thread Karima Karim
Dear all user of wien2k ,I have a question concering the :  transformed  the compose metal to semiconductor a cause the spin -orbit coupling  it is correct and possible.            thankyou very mutch ___ Wien mailing list

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

[Wien] (no subject)

2016-06-22 Thread Jyoti Krishna
Hello Prof. Blaha , Could you please suggest me that in Wien2k, how can I get Fermi surface plot in Xcrysden by taking spin-orbit (SO) and ORB into consideration? As read from the previous archives, I had done Fermi surface plot for GGA+U+SO by first doing cp case.outputso case.output1 . But,

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 >

[Wien] (no subject)

2016-05-13 Thread saurabh samant
This is only for testing, Plz ignore it. ___ 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.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] (no subject)

2016-05-13 Thread 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 tried to calculate dos after bandstructure. For that I have done *x kgen* followed by *runsp_lapw -orb -so -p -NI* but I got the following

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]

[Wien] (no subject)

2016-05-02 Thread shamik chakrabarti
Dear wien2k users, I have tried to simulate force optimization of a spinel cubic compound. Prior to this volume optimization has been run & without getting any error. However, while the volume optimized struct file (just changes the lattice parameter to the newly

Re: [Wien] (no subject)

2016-03-19 Thread delamora
cal band gap? De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de said chibani <chibanisaid...@gmail.com> Enviado: sábado, 19 de marzo de 2016 04:43 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] (no s

[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 ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

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

[Wien] (no subject)

2016-03-04 Thread Qasim Mahmood
Dear Wien2k users I want to optimize the the tetragonal structure of SnO2 with space group 136_P42/mnm, the error of OPT_vol_-5.0 Stop error will occure at the start, please help me, What should i do to overcome this error Thanks and and regards qasim *Mr.Qasim Mahmood* *Ph.D

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

[Wien] (no subject)

2016-03-02 Thread said chibani
Dear Wien Users , how to interpret the graphs of the optical properties ( The imaginary part of the complex dielectric and real part , the reflectivity R( w ),the refractive index n( w ),the absorption coefficients, the electron energy-loss function L( w )). Please, could you help me? Best

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

[Wien] (no subject)

2016-02-21 Thread boudiaf khadidja
Dear Developers and users, I am a new user of BoltzTraP, with wien2k,i need more informations about intrns file. with regards, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

[Wien] (no subject)

2016-02-21 Thread boudiaf khadidja
Dear Developers and users, I am a new user of BoltzTraP, with wien2k, I have a problem,how we take"chouse" the best value for ecut "cut-off energy around Fermilevel" With regards, ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

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? > >

[Wien] (no subject)

2016-02-20 Thread boudiaf khadidja
in the BoltzTraP code, if the relaxation time taken as a constant, what it is this constant equal? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] (no subject)

2016-02-15 Thread ‪Amir lot‬ ‪
Dear WIEN2k users,Please let me knowHow can i generated equivalent positions for a atom or different atoms  for a compound with a specific symmetry?I would like to know background of it for writing a program.Sincerely,Amir ___ Wien mailing list

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.

[Wien] (no subject)

2015-12-31 Thread mandeep hooda
Dear Wien2k users I have constructed supercell of 2 x 2 x 2 for TiC in the TiC structure file folder as given in the manual, and made change in super structure file and saved. When I tried to run using the command init_lapw, it started doing calculations for already

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
pw >> With best regards >> Tomas >> >> -- Původní zpráva -- >> Od: said chibani <chibanisaid...@gmail.com> >> Komu: wien@zeus.theochem.tuwien.ac.at >> Datum: 23. 12. 2015 12:10:24 >> Předmět: [Wien] (no subject) >> >> - I am running wie

Re: [Wien] (no subject)

2015-12-23 Thread said chibani
d? > Just go to your case directory and type > init_lapw > With best regards > Tomas > > -- Původní zpráva -- > Od: said chibani <chibanisaid...@gmail.com> > Komu: wien@zeus.theochem.tuwien.ac.at > Datum: 23. 12. 2015 12:10:24 > Předmět: [Wien] (no

Re: [Wien] (no subject)

2015-12-23 Thread Gavin Abo
- Od: said chibani <chibanisaid...@gmail.com <mailto:chibanisaid...@gmail.com>> Komu: wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at> Datum: 23. 12. 2015 12:10:24 Předmět: [Wien] (no subject) - I am running w

Re: [Wien] (no subject)

2015-12-23 Thread Tomas Kana
. 2015 12:10:24 Předmět: [Wien] (no subject) " - I am running wien2k version 14.2 on a  system  of type ubunto 12-04 LTS  I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04  I tried the TiC calculation, but it doesn't work. When I click the "x dstart" on th

[Wien] (no subject)

2015-12-23 Thread said chibani
- I am running wien2k version 14.2 on a system of type ubunto 12-04 LTS I'm a new user of WIEN2k. I installed WIEN2k in ubuntu 12.04 I tried the TiC calculation, but it doesn't work. When I click the "x dstart" on the page of "initialize calculation" this is displayed. error: command

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

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