Re: [Wien] L'approximation MBJ

2013-07-02 Thread tran
Ce sont quelques articles sur MBJ: http://publik.tuwien.ac.at/files/PubDat_175662.pdf http://publik.tuwien.ac.at/files/PubDat_197196.pdf http://publik.tuwien.ac.at/files/PubDat_207439.pdf http://prb.aps.org/abstract/PRB/v82/i20/e205102 http://prb.aps.org/abstract/PRB/v87/i7/e075121

Re: [Wien] Exchange functional

2013-07-02 Thread tran
(in case.inhf). Be aware that calculations using the Hartree-Fock exchange (e.g., Sx-LDA) are between 1 and 3 orders of magnitude more expensive than LDA/GGA calculations. F. Tran On Tue, 2 Jul 2013, wasim raja Mondal wrote: Dear wien2k experts I want to use Sx-LDA functional for my

Re: [Wien] How to use LDA+U

2013-07-03 Thread tran
http://prb.aps.org/abstract/PRB/v71/i3/e035105 http://prb.aps.org/abstract/PRB/v79/i3/e035103 On Tue, 2 Jul 2013, Yasir Ali wrote:  Hi. I need to know how to use LDA+U method for exchange and correlation and when it is suitable to use? Regards: Yasir

Re: [Wien] kinetic energy in WIEN2k

2013-07-09 Thread tran
Yes, but not by default. In the 1st line of case.in0 you have to replace TOT by KXC. Then, in case.scf the kinetic energy corresponds to the keyword :EKIN. Be aware that the value is wrong when LDA+U is used. F. Tran On Tue, 9 Jul 2013, Yundi Quan wrote: Does WIEN2k_12 write kinetic energy

Re: [Wien] XCPOT = 99 is available?

2013-07-11 Thread tran
Hi, during initialization (init_lapw), these are the functionals listed in vxclm2.f from SRC_lstart (and not SRC_lapw0) that can be used. But, after the initialization is finished you can select any functional you want in case.in0 (e.g., 99) before starting scf. F. Tran On Thu, 11 Jul 2013

Re: [Wien] XCPOT = 99 is available?

2013-07-11 Thread tran
Send us the file xcpot1.f. On Thu, 11 Jul 2013, Chang-Jong Kang wrote: Dear Prof. Blaha and Tran, Thank you for replying. During initialization, I selected LSDA functional, and then I changed from 5 to 99 in case.in0 file. When I started scf loop, the following error message appeared

Re: [Wien] HSE

2013-07-13 Thread tran
No, but YS-PBE0 gives very similar results: http://prb.aps.org/abstract/PRB/v83/i23/e235118 On Fri, 12 Jul 2013, Yundi Quan wrote: Is it possible to use HSE functional in the latest verion? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Confusion in Selecting proper value of Hubbard potential.

2013-07-19 Thread tran
Hi, I have never heard that the proper value of U is the one when the band gap starts to decrease. Usually the value of U is chosen such that the calculated properties (e.g., band gap or magnetic moment) agree with experiment. F. Tran On Sat, 20 Jul 2013, Zaid wrote: Respected Users I am

Re: [Wien] Confusion in Selecting proper value of Hubbard potential.

2013-07-20 Thread tran
to adjust the band gap. GGA+U does not always solve problems in stronlgy correlated systems. As mentioned by Hong Jiang, you should maybe consider other methods. F. Tran On Sat, 20 Jul 2013, Zaid wrote: Dear Sir H. Jiang I implemented GGA+U to my considered compound, keeping in mind that GGA+U

Re: [Wien] Rkmax

2013-07-27 Thread tran
will be equal (or very closely equal) to an allowed value of K. F. Tran On Fri, 26 Jul 2013, Francisco Garcia wrote: Dear users, I would like to know why rkmax is sometimes slightly reduced in case.scf compared to the value in case.in1(c). E.g, grep :RKM in case.scf is 7.97 but rkmax is 8 in case.in1

Re: [Wien] DOS with GGA+U and SO

2013-07-29 Thread tran
If this is a complex calculation (no symmetry inversion) then you need also -c F. Tran On Mon, 29 Jul 2013, pl...@physics.ucdavis.edu wrote: Dear Wien2k experts, I have a problem calculating DOS when both GGA+U and SO are switched on. I tested on bulk Gd. I tried different options directly

Re: [Wien] how to extract and plot the spin-charge density

2013-08-03 Thread tran
Hi, You can use XCrysDen, see page 188 of the user's guide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf or run yourself lapw5 (see page 144 of the UG) and then use a software to plot the data in case.rho F. Tran On Sat, 3 Aug 2013, Madhav Ghimire wrote: Dear wien experts and users

Re: [Wien] how to extract and plot the spin-charge density

2013-08-05 Thread tran
yes it's ok On Mon, 5 Aug 2013, Madhav Ghimire wrote: Dear Tran, Thanks for your comment. In order to plot the spin-charge density, I still have some doubts in selecting the necessary appropriate file. After going through the userguide as you suggested, I have edited the corresponding

[Wien] Small problem with hybrid functionals

2013-08-05 Thread tran
, while it is usually 2 in case.in0. There was no such problem with WIEN2k_12 since case.in0_grr was created manually from case.in0. F. Tran ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH

Re: [Wien] run_bandplothf problem crash for HF

2013-08-07 Thread tran
Dear Martin, Actually, I don't exactly know what is the problem since it does not happen to me. Maybe you can try to know what the messages Bareword ... mean. Are you using a queueing system? F. Tran Date: Tue, 16 Jul 2013 07:51:21 +0200 From: Martin Gmitra martin.gmi...@gmail.com Reply

Re: [Wien] FeO

2013-08-08 Thread tran
Hi, If you are considering the ground-state of FeO which is antiferromagnetic (AFII) you need a unit cell which contains two formula units. I attached such a struct file. It would be good to try to understand it. F. Tran On Thu, 8 Aug 2013, Antonio Vanderlei dos Santos - Fisica wrote: dear

Re: [Wien] about c in TB-mBJ for open structures

2013-08-15 Thread tran
structures). If the gaps that you obtained without fixing c are not completely wrong, then I do not see any reason to fix c from a previous calculation. Also, there is no reason to fix c to the one obtained with graphite and not another solid. The procedure you mentioned looks ok. F. Tran On Thu

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

2013-08-16 Thread tran
is to compare the signs of the magnetic moments in the spheres (:MMI00). F. Tran On Thu, 15 Aug 2013, venkatesh chandragiri wrote: Dear Sir, I did the calculations on 225 space group compounds as regular methodology in Wien2k such as running volume optimization and Force minimization before going

Re: [Wien] possible bugs in kgen after SOC

2013-08-16 Thread tran
If your solid has a bcc or fcc unit cell, then it is normal, since the k points are expressed in terms of the cubic lattice vectors which are not the primitive ones. F. Tran On Thu, 15 Aug 2013, Guo-ping Zhang wrote: Dear Peter and wien users, I got a very strange list of k point with kgen

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

2013-08-16 Thread tran
Sir, i have seen MMI of all spheres in the given structure. It is observed that some of the random spheres have negative moments with different amplitudes and the ot hers have positive magnetic moments of different amplitudes. what sort of magnetic nature this indicates...? can we call it as a

Re: [Wien] possible bugs in kgen after SOC

2013-08-16 Thread tran
The k-points in case.klist and the G-vectors in, e.g., case.clmsum are expressed the same way (cubic). I think that there is no transformation from cubic to primitive before doing calculations in the code. F. Tran On Fri, 16 Aug 2013, Guo-ping Zhang wrote: Thank you so much, Dr. Tran! Yes

Re: [Wien] Problem in Band Structue plot in wien2k

2013-08-17 Thread tran
Maybe you forgot to replace 0. by the Fermi energy (:FER in Mn2FeSi.scf) in Mn2FeSi.insp. On Sat, 17 Aug 2013, vivek jain wrote: Dear Sir, I am running wien2k version on Ubuntu system. i am calculating for band structure of Mn2FeZ heusler alloys using PBE-GGA 96 approximation, Rmt*Kmax

Re: [Wien] the c parameter in TB-mBJ

2013-08-22 Thread tran
Hi, I have not really observed a larger dependence of the mBJ results on the atomic radii than for a normal GGA calculation. But, just to remind you: the more the size of the basis set is large, the less the results will depend on the choice of the atomic radii RMT. F. Tran On Thu, 22 Aug

Re: [Wien] Parallel execution of hybrid functional calculation

2013-09-01 Thread tran
and lapw2 will be executed one additional time compared to the next iterations. F. Tran On Sun, 1 Sep 2013, 西村 真一 wrote: Dear WIEN2k users, I am trying to perform the hybrid functionals calculation with -hf of option like: $ runsp -hf -p. The version of WIEN2k is 13.1. With the -hf execution

Re: [Wien] Parallel execution of hybrid functional calculation

2013-09-01 Thread tran
I don't really know. Anyway, the execution of the hf module will take between 1 and 3 orders of magnitude more time than lapw1 and lapw2. Therefore, to run lapw1 and lapw2 for FBZ in parallel will barely change the total execution time. F. Tran On Sun, 1 Sep 2013, t...@theochem.tuwien.ac.at

Re: [Wien] Error in mBJGGA

2013-09-03 Thread tran
Hi, you have probably not selected the correct value for indxc in case.in0 or case.in0_grr. It should be 28 in case.in0 and 50 in case.in0_grr. I guess that you did it correctly for 0.25 doping. F. Tran On Tue, 3 Sep 2013, Muhammad Sajjad wrote: Dear Wien2k users I am am running mBJGGA

Re: [Wien] Why is the case.inorb file required for use in hybrid functionals

2013-09-04 Thread tran
by the script runeece_lapw from case.ineece. F. Tran On Wed, 4 Sep 2013, Joshua Davis wrote: In the user-guide, it states that the case.inorb file is needed when using hybrid functionals. (option -eece).  If I am using a hybrid functional, I shouldn't need a corrective U.  Is the case.inorb

Re: [Wien] L -4

2013-09-12 Thread tran
yes On Thu, 12 Sep 2013, John Rundgren wrote: Dear WIEN2k team, In case.clmsum and case.vcoul one finds designations like CLM(R) FOR L 4 M= 4 CLM(R) FOR L -4 M= 4 Does the second line mean CLM(R) FOR L 4 M= -4 ? John Rundgren / KTH

Re: [Wien] L -4

2013-09-12 Thread tran
Ah yes. I answered too fast. On Thu, 12 Sep 2013, Peter Blaha wrote: No. We expand the density in real spherical harmonics, which are linear combinations ofY_44 +/- Y_4-4 and these two combinations are labeled that way. There are papers by Kurki-Suonio, or see the UG (lapw2). On

Re: [Wien] GGA+U

2013-09-15 Thread tran
). Something not related: I don't understand why your files are called Pr3Si1.25Se7. Since there are 6 Pr, 4 Si and 14 Se, shouldn't it be Pr3Si2Se7? F. Tran On Sun, 15 Sep 2013, t...@theochem.tuwien.ac.at wrote: Dear users I run 5 tests for diffrent values of U parameters in GGA+U

Re: [Wien] restarting the TB-mBJ with a bigger mixing to speed up calculations

2013-09-16 Thread tran
converges very slowly, but does not diverge. If you think that :GAP is converged (and this is the only quantity that you need), maybe you don't really need to converge :ENE. F. Tran On Mon, 16 Sep 2013, Fabiana Da Pieve wrote: Dear Wien2k developers I have a very simple technical question

Re: [Wien] restarting the TB-mBJ with a bigger mixing to speed up calculations

2013-09-16 Thread tran
It should be ok. On Mon, 16 Sep 2013, Fabiana Da Pieve wrote: Dear Dr. Tran thank you very much for your answer. Well, I am not only interested in the gap, I want to check the performance of TB-mBJ also for the width of the valence and conduction region with respect to GW. So, I want

Re: [Wien] gap with hybrid functional

2013-09-18 Thread tran
Hi, For DOS calculation with full hybrid functionals you need to execute lapw2 and tetra with -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn) Maybe this was the problem. This is not explained in the users's guide, but we will add a paragraph about that soon. F. Tran On Wed, 18 Sep 2013

Re: [Wien] gap with hybrid functional

2013-09-19 Thread tran
smaller) than the number of states in case.vector. It is obviously useless to choose for emax in case.int a value which is larger than the energy of the highest state in case.vector(hf). For DOS plotting you need to use -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn) F. Tran For DOS plotting

Re: [Wien] re-initialization issue with mBJ on reducing RMT

2013-09-26 Thread tran
Hi, Yes, it is better to reinitialize and run PBEsol again before switching to mBJ. F. Tran On Thu, 26 Sep 2013, Ushma Ahuja wrote: Dear Wien 2k users, I am working with Wien2k 12.1 for calculating electronic and optical properties of MoTeSe using a 1x1x2 supercell. Scf convergence

Re: [Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration

2013-10-02 Thread tran
(i) I don't know Sr2CoO4, but if Co1 and Co2 are inequivalent (e.g., they have a different environment), then maybe this is not surprising. (ii) SPIN MAGNETIC MOMENT IN CELL is the number of up-electrons minus the number of down-electrons. (iii) You can use instgen_lapw -ask to generate

Re: [Wien] how to start an mBJ after a GGA calculation of the band structure and an unexplicable error

2013-10-02 Thread tran
I don't know what can be the problem in your low parameters directory, but maybe a clean_lapw or running on another machine can help. In your high parameters directory, if case.klist is the proper file then you can do the preparatory steps for the mBJ as usual. F. Tran On Wed, 2 Oct 2013

Re: [Wien] Clarification on (a) effective moment including spin-orbit coupling and (b) spin-state configuration

2013-10-02 Thread tran
-18.2=4.6) because some bands are only partially filled. On Wed, 2 Oct 2013, Kalpana wrote: Dear Prof. Blaha and Tran,    Thanks for your nice comment. Your reply to my first and third questions in clear now. However, I am still not clear to my first question. While performing the calculations

Re: [Wien] Error during mBJ calculation

2013-10-10 Thread tran
Hi, The value in case.grr is the average of (grad rho)/rho in the unit cell. Apparently some nonsense large value is obtained. Using a smaller mixing factor in case.inm (e.g., 0.05) may help. F. Tran On Thu, 10 Oct 2013, Dileep Krishnan wrote: Dear users and developers, I am using mBJ

Re: [Wien] RMT

2013-10-15 Thread tran
Hi, In general, the more the basis set (RMT_min*K_max) is large, the more the results should be independent of the RMT. But in any case it is strongly recommended to compare results only when they were obtained with same parameters (e.g, RMT). For you case, you can use either the original RMT

Re: [Wien] charged cell in screened hybrid (YS-PBE0)

2013-10-16 Thread tran
.100.146401 F. Tran On Fri, 11 Oct 2013, Martin Gmitra wrote: Dear Wien2k users, I would like to perform charged cell calculations using YS-PBE0 hybrid functional. The lapw0 stoped with the message in case.output0_grr file: Charged cells AND E-tot decomposition not possible Is there a way to have

Re: [Wien] lapw0 hang with mbj calculation for slab

2013-10-18 Thread tran
there is vacuum. So, fix the value of c to the one obtained for the bulk. F. Tran On Fri, 18 Oct 2013, alpa dashora wrote: Dear Prof. Blaha and Wien2k users, I am trying to run mbj calculation for MoS2 10 layer slab. After few cycles lapw0 hanged. I have seen the earlier posts discussed on the same

Re: [Wien] error in mbj

2013-10-21 Thread tran
Hi, There are one or two reasons why this can happen. Some explanations are given in pages 207-208 of the user's guide. Maybe they will help you: www.wien2k.at/reg_user/textbooks/usersguide.pdf‎ F. Tran On Sun, 20 Oct 2013, Amine Slassi wrote: hi, I made a calcule scf with mbj for a systeme

Re: [Wien] MPI setup on a multicore maschine

2013-10-22 Thread tran
Hi, I don't know what is the problem, but I can just say that in .machines there is no line specific for the HF module. If lapw1 and lapw2 are run in parallel, then this will be the same for hf. F. Tran On Tue, 22 Oct 2013, Martin Gmitra wrote: Dear Wien2k users, We are running recent

Re: [Wien] Basic question about mbj potential

2013-10-25 Thread tran
you will find something useful. F. Tran On Fri, 25 Oct 2013, shamik chakrabarti wrote: Dear wien2k users,      I have a basic question regarding mbj potential. As GGA+U is an useful scheme for mott-hubbard type insulator, similarly, whether acquiring mbj potential is an good approach for any

Re: [Wien] how to derive at interstitial DOS for crystals?

2013-10-27 Thread tran
In case.int you need to add the line n1 interstitial where n is the number of inequivalent atoms + 1. Below this is an example for MoS2: MoS2 -0.50 0.002 1.500 0.003 # EMIN, DE, EMAX, Gauss-broadening(de) 22N 0.000 # NUMBER OF DOS-CASES below, G/L/B broadening (Ry)

Re: [Wien] Refenence for LSDA functional

2013-11-02 Thread tran
indxc=5 corresponds to LSDA with Dirac for exchange and PW92 [J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)] for correlation. On Sat, 2 Nov 2013, sonusha...@iitmandi.ac.in wrote: Respected Sir I am using the latest version of WIEN2k_13.1 code. There are different option for exchange

Re: [Wien] band in Hybrid functunal sumhfpara'

2013-11-13 Thread tran
which still leads to the desired accuracy. On Wed, 13 Nov 2013, ali ghafari wrote: Dear Tran Thank you very much for reply. I'm using 50 K-point for ploting band structure of ZrSe2 bulk  and nanoribbon. But in the bulk structure run bandplothf lapw is more than 100 times faster than nanoribbon

[Wien] Bug in hybrid functionals with -redklist for metals

2013-11-15 Thread tran
Dear WIEN2k users, Concerning hybrid functionals (-hf), do not use the option -redklist for metals since there is a bug in this case. For systems with gap it is ok. FT ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Exchange-correlation energy

2013-11-26 Thread tran
electron densities. F. Tran On Tue, 26 Nov 2013, Martin Gmitra wrote: Dear Wien2k users, Some time ago there was discussed topic about xc energy http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01719.html. Since then Wien2k has KVC flag allowing to print :EXC contribution to the total

Re: [Wien] Fixed spin calculations with antiferromagnetic order

2013-11-30 Thread tran
No, it is not possible to fix the spin moment in a sphere. Only the total spin moment in the unit cell can be fixed. On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment calculations for antiferromagnetic order in Wien2k? Thanks,

Re: [Wien] Fixed spin calculations with antiferromagnetic order

2013-12-01 Thread tran
Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others, Is it possible to do fixed spin moment

Re: [Wien] Fixed spin calculations with antiferromagnetic order

2013-12-01 Thread tran
...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Related to your question, recently a severe bug in the script runfsm_lapw was fixed: The following line has to be removed or commented if ( $orb2 == -orb ) goto lcore1 F. Tran On Sat, 30 Nov 2013, Alaska Subedi wrote: Dear Prof. Blaha and others

[Wien] Fixed spin calculations with antiferromagnetic order

2013-12-02 Thread tran
a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran#!/bin/csh -f hup unalias rm set name = $0 set bin = $name:h #directory of WIEN-executables if !(-d $bin) set bin = . set name = $name:t #name of this script-file

Re: [Wien] Fixed spin calculations with antiferromagnetic order

2013-12-02 Thread tran
such that the results were wrong. F. Tran ___ 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] Fixed spin calculations with antiferromagnetic order

2013-12-02 Thread tran
Yes, sorry this is probably line 489 in the version of runfsm_lapw that you have. Are you meaning the line 489? Thanks, Jianxin ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] semicore band ranges too large error

2013-12-04 Thread tran
set the value of iqtlsave to 0. F. Tran On Wed, 4 Dec 2013, Torsten Weissbach wrote: Dear all, after switching to Wien2k_13, I frequently get the semicore band ranges too large error, often during relaxation. Though I can understand why that should not happen, can you explain what could have

Re: [Wien] RKMAX reduced due to NMATMAX

2013-12-06 Thread tran
grep for :RKM in case.scf On Fri, 6 Dec 2013, Parker, David S. wrote: Dear all: I am running a large calculation and got the above error message in case.scf, which I presume is due to a limit in param.inc on the size of the matrix to be diagonalized in lapw1. Does anyone know where I can

Re: [Wien] lapwdm program with B3Pw91 functional

2013-12-07 Thread tran
your calculation is complex (-c), which means that this is case.indmc which is read by WIEN2k In brief, make sure that case.indmc is always correct. F. Tran On Sat, 7 Dec 2013, Majid Yazdani wrote:  Dear WIEN2k developers and  users I'm studying a  magnetic case by B3Pw91 hybrid functional

Re: [Wien] hf calculations

2013-12-13 Thread tran
Hi, For hf calculations the scratch directory needs to be the same as the working directory. You have to set your SCRATCH as ./ We will change that in the next release of WIEN2k such that hf works also with another directory for scratch. F. Tran On Fri, 13 Dec 2013, Sebastien Petit wrote

Re: [Wien] NN error

2013-12-21 Thread tran
This is because the atomic spheres overlap. So, you have to choose smaller spheres radii. On Sun, 22 Dec 2013, Muhammad Sajjad wrote: Dear all I am running optimization with wien2k 12 version. I am facing the following error ERROR status in OPTF123_vol__-5.0 stop error NN - Error LAPW0

Re: [Wien] NN error

2013-12-21 Thread tran
At the beginning of the initiatlization (init_lapw) you are asked to enter a reduction in %. Choose a larger value than you did before. More informations here: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf On Sat, 21 Dec 2013, Muhammad Sajjad wrote: Dear Tran, Thank you so much

Re: [Wien] Electronic Structure of CoP3

2013-12-31 Thread tran
Hi, If you can not see in the DOS that your system is metallic, it is probably because your k-mesh is not dense enough to catch the regions in the Brillouin zone where the valence and conduction bands overlap. So, choose more k-points. F. Tran On Tue, 31 Dec 2013, Banaras Khan wrote: Dear

Re: [Wien] band in Hybrid functunal sumhfpara'

2014-01-08 Thread tran
-points is probably enough (and less expensive), F. Tran On Wed, 8 Jan 2014, ali ghafari wrote: Dear Tran Thank you very much for your advice. I finish the calculations by B3LYP on Nanoribbon with 16 16 1 k-points. But for band structure calculation I have used 20 kpoints at the in-plane of BZ

Re: [Wien] pseudo convergence

2014-01-23 Thread tran
If you used the PRATT method with a very small mixing factor, then the convergence maybe fake. To be sure it's not the case, restart (after save_lapw) the calculation with the usual (default) case.inm file. F. Tran On Thu, 23 Jan 2014, Lawal Mohammed wrote: Dear Developers and Users, Please

Re: [Wien] Not able to stop charge leakage. Tried Reduced RMT/seperation energy

2014-02-03 Thread tran
Hi, charge leakage means that the radius RMT of the Te atom is not large enough to accomodate the electron density of the core electrons. So, you have to increase (and not decrease) RMT to reduce charge leakage. F. Tran On Mon, 3 Feb 2014, Naseem Hassan wrote: Dear Users I tried to stop

Re: [Wien] request

2014-02-06 Thread tran
Hi, For a parallel calculation (-p), the orbitals energies are printed in case.energyup_1, case.energyup_2, etc. (the same for dn). On Thu, 6 Feb 2014, Saleem Ayaz wrote: Dear users   I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U.  I used the command runsp_lapw -p

Re: [Wien] mBJ calculation stops after 2 cycles

2014-02-06 Thread tran
Hi, are you sure that the executable wien2k_13/lcore is present? F On Thu, 6 Feb 2014, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. Second, I checked the lcore.def file: all the

Re: [Wien] Please help me

2014-02-06 Thread tran
There is no GW module officially included in WIEN2k, but a separate GW code being developed by Mr. Hong Jiang: http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html Be aware that GW calculations require important computational ressources. F. Tran On Thu, 6 Feb 2014, kalsoom Khan wrote

Re: [Wien] electron density plot

2014-02-08 Thread tran
Maybe you need to select an appropriate range of values for the electron density. On Sat, 8 Feb 2014, mohamadreza sahmani wrote: Dear Wien2k developers and users I want to plot electron density (2D) of a structure by XCrysDen. After following the procedure given in wien2k user guide, just a

Re: [Wien] Hello

2014-02-08 Thread tran
Your question is not very clear. What you have to do is just 1 iteration (-i 1) to generate case.r2v and case.vresp. Then, when this single iteration is finished follow these steps 1) Save the calculation 2) Make the appropriate changes in case.in0 and case.in0_grr 3) Do the mBJ calculation with,

Re: [Wien] AFM

2014-02-08 Thread tran
Usually, the file case.inso does not need to be changed, except if you want to choose a particular direction for the magnetization axis, which is probably not your case. On Sat, 8 Feb 2014, Karima Karim wrote: Dear all I study to get Dos with GGA+U+SO of rare earth métal  ( f orbital) of AmO2 

Re: [Wien] Avoid leak out of MT sphere with lower RMT values???

2014-02-14 Thread tran
Hi, during initialization, choose a lower (more negative) core-valence energy separation such that, eventually, more states will be treated as valence states. The standard value is -6 Ry, but you can go down to -12 Ry. F. Tran On Fri, 14 Feb 2014, Kondaiah Samudrala wrote: Dear all

Re: [Wien] orbital occupancy

2014-02-20 Thread tran
In case.scf2 the partial charges are printed (:QTL001, :QTL002, etc.). These are the number of s, p, etc. electrons inside the atomic sphere 1, 2, etc. But, be aware that in solids, the valence s-electrons are mainly in the interstitial region. On Thu, 20 Feb 2014, ali ghafari wrote: Dear

Re: [Wien] band structure error

2014-03-04 Thread tran
It seems that your input file case.insp is not ok. On Wed, 5 Mar 2014, berber mo wrote: Dear wien2k community, I try to calculate band structure with mBJ model installed in wien2K 13.1 with 64 atoms supercell when I execute x_spaghetti appear this error: At line 300 of file spag.f (unit =

Re: [Wien] Need Help please

2014-03-10 Thread tran
Look at page 117 of the UG: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf Usually, we don't need to care about Gmax since 12 is good enough in most cases. On Mon, 10 Mar 2014, kalsoom Khan wrote: Dear All Why we use Gmax=12 in our calculation, Please explain me what it means, (i.e. i

Re: [Wien] Need your help

2014-03-10 Thread tran
yes On Mon, 10 Mar 2014, kalsoom Khan wrote: Dear all Please help me Can we do Spin Orbit Coupling with out spin polarization. With regards Kalsoom ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] problem in spin orbit coupling

2014-03-12 Thread tran
Hi, there is no option -so with x lapw1(c). For which purpose do you want to do that? If you want to calculate the wave functions for k-points other than those of the completed calculation, then you have to do x lapw1c x lapwso On Wed, 12 Mar 2014, Saleem Ayaz wrote: Dear user  I done spin

Re: [Wien] something about mbj

2014-03-12 Thread tran
and mBJ band structures. For instance here: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205102 http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195134 F. Tran On Wed, 12 Mar 2014, nju...@sina.com wrote: Dear all I have use the mbj to make the better band gap. The results

Re: [Wien] mBJ parameters

2014-03-26 Thread tran
Hi, The parameters A, B and e have to be specified at lines 1, 2 and 3 of case.in0abp, respectively. If they are present, then they are read (in free format) and used. If case.in0abp is empty, then the values a=-0.012, b=1.023, p=0.5 (original mBJ) are used. F. Tran On Wed, 26 Mar 2014, nju

Re: [Wien] so interaction

2014-03-26 Thread tran
Hi, It is not very clear what you want to do. The correct procedure is to create case.inorb and case.indm(c) for orb and execute the script initso_lapw which will create/modify some files. Then, for spin-polarized systems the calculation is started with runsp_lapw -orb -so ... On Wed, 26 Mar

Re: [Wien] Reg; Percentage of hybridization

2014-03-27 Thread tran
Yes, with band-character plotting. The size of a circle is proportional to the percentage of state of an atom (see Sec. 8.18 in the user's guide). On Thu, 27 Mar 2014, vijaykumar gudelli wrote: Dear WIen2k Users,  Is it possible to calculate the amount (percentage) of hybridization of the

Re: [Wien] (no subject)

2014-03-27 Thread tran
Apparently, there is a problem with the file case.dmatup/dn which contains the density matrix. The 1st thing to do is to check that your input files case.indm and case.inorb are ok and consistent with each other. On Thu, 27 Mar 2014, kalsoom Khan wrote: Dear All Please help me i am doing

Re: [Wien] program for configuration of case.indm and case.inorb

2014-03-27 Thread tran
Hi, If you want help you need to explain in more details what are your problems. F. Tran On Thu, 27 Mar 2014, paul ivanovich wrote: Dear Prof. Blaha, I have somme problemes regarding my configuration of .inorb and .indm files. are there a program for that many thanks

Re: [Wien] Reg; Percentage of hybridization

2014-03-27 Thread tran
You can find this kind of information in case.qtl, where for each k-point and band, the s, p, d etc. decomposition is written. On Thu, 27 Mar 2014, vijaykumar gudelli wrote: Dear Prof. Tran sir,    Thanks for your kind response sir. Now I got the relation

Re: [Wien] Reg: Fixed spin moment calculations

2014-03-29 Thread tran
Yes, this is the correct procedure. On Sat, 29 Mar 2014, Peram sreenivasa reddy wrote: Dear WIEN2k,     I am working on magnetic compound. For my system i got total magnetic moment 1.95 bohr magneton. Now i want to do fixed spin moment calculations.   My quires are

Re: [Wien] Spin-Orbit

2014-04-14 Thread tran
Hi, The procedures to apply SOC for spin-polarized and spin-unpolarized systems are similar: initso_lapw (initialization) run(sp)_lapw -so ... (run the calculation) F. Tran On Tue, 15 Apr 2014, Riemann Derakhshan wrote: Dear Wien2k user I hope You are fine I want to calculate the Band

Re: [Wien] Spin-Orbit

2014-04-14 Thread tran
the calculation) F. Tran On Tue, 15 Apr 2014, Riemann Derakhshan wrote: Dear Wien2k user I hope You are fine I want to calculate the Band-structure of Monolayer  silicene in presence of Spin orbit coupling, But since silicene is not spin polarized material, I want to know how I should run

Re: [Wien] mBJ gap GaAs

2014-04-15 Thread tran
of Sec. 4.5.9 in the user's guide. F. Tran On Tue, 15 Apr 2014, sollebac wrote: Dear wien2k users,  Im trying to calculate the gap mBJ  of GaAs as an example following the user-guide. Everything finished ok  but the value that  I got is 1.63 eV  at Gamma,  while the experimental value are  ~1.52

Re: [Wien] Need help

2014-04-29 Thread tran
-mesh in particular. 2) The possibility to run your calculation in parallel (with -p). F. Tran On Tue, 29 Apr 2014, Ahmed Subhi wrote: Dear Developers and users, I am a new user of wien2k, I got a problem, I am running SCF calculation for 7 days, but only four cycles was achieved. Where my

Re: [Wien] mBJ run stops w/o error message in lapw0

2014-04-29 Thread tran
such problem. So, replace brj.f in SRC_lapw0 and recompile to have new executables lapw0 and lapw0_mpi. Also, fix the parameter c. F. Tran On Tue, 29 Apr 2014, Kamil Klier wrote: Dear Colleagues, I am seeking your advice for solving the following problem exemplified on a model of a Cu-ZnO

Re: [Wien] (no subject)

2014-05-02 Thread tran
Hi, the file AmO2.joint is created by the joint package and then used by the kram package. Did you execute x joint before x kram? F. Tran On Fri, 2 May 2014, Karima Karim wrote: Dear user I want to calculate the opticle properties of the tetragonal  but I have the probleme Invalid null

Re: [Wien] file case.klist_band

2014-05-19 Thread tran
In the file inilpw.f (lapw1), case.klist* are read with 5100 FORMAT(A10,4I5,3F5.2,A3) for the old format and 5101 FORMAT(A10,4I10,3F5.2,A3) for the new format. So, it means at least 5 digits are allowed. On Mon, 19 May 2014, Parker, David S. wrote: Does anyone know if it is possible in the

Re: [Wien] PW91 exchange-correlation functional indxc in case.in0-reg

2014-05-23 Thread tran
. The indices of the functionals are in this file: $WIENROOT/SRC_lapw0/vxclm2.f F. Tran On Fri, 23 May 2014, Yedu Kondalu wrote: Dear users and experts,    We are doing electronic structure calculations using Wien2k. In order to get reliable energy bands for semiconductors/insulators, we

Re: [Wien] How to get exact 25% doping ?

2014-05-24 Thread tran
It's not possible to get 31 atoms in a 2*2*2 supercell, unless you manually removed one. I guess it should be 32 in your case. On Sun, 25 May 2014, Naseem Hassan wrote: Dear community Fellows I created a 2*2*2 supercell and got 31 Cd atoms. I want to replace Cd atoms by Zn atoms so that to

Re: [Wien] warning: !!! Bravais lattice has changed.

2014-05-29 Thread tran
Hi, you can find some informations in the answers to this question (at the very bottom of the page): https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09208.html On Thu, 29 May 2014, sonusha...@iitmandi.ac.in wrote: Dear all In doing the initialization of As element in the

Re: [Wien] Dear Wien2k users and developers

2014-05-29 Thread tran
The problem is that spheres overlap which is forbidden. I don't think that your case.struct file is ok. Be aware that the values for a, b and c in case.struct are always in bohr. unit=ang in case.struct is only for the w2web interface. On Thu, 29 May 2014, Mian Fayyaz Ahmad wrote: I am making

Re: [Wien] (no subject)

2014-05-29 Thread tran
Your RMT spheres are too small, such that there is quite big core leakage. If possible, choose larger RMT spheres. On Thu, 29 May 2014, sikandar azam wrote: Dear ALl I am doing the initialization and got this problem 13   SELECT ENERGY to separate core and valence states:   recommended: -6.0

Re: [Wien] SO coupling and mBJ

2014-05-30 Thread tran
Maybe hybrid functionals, but the problem is that at the moment SOC can not be used with hybrid functionals. On Fri, 30 May 2014, Luis Ogando wrote: Dear Wien2k community,    I have successfully optimized GaN in the zinc blend phase using LSDA. After that, I got the band structure using LSDA

Re: [Wien] SO coupling and mBJ

2014-05-30 Thread tran
/journal/jap/114/18/10.1063/1.4829674 On Fri, 30 May 2014, Luis Ogando wrote: Dear Tran,    Thank you for your comment.    I am interested in extracting kp parameters (effective masses, ...) from the calculated band structure. Do you believe that the bands can be significantly deformed in theses

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