[Wien] Error in structure file of a cubic NiTiSn generated by calLa_Pre program

Dear Wien2k developers and users I have optimized the lattice geometry of a cubic NiTiSn half-Heusler alloys by using both BPE-GGA and SCAN functionals. After obtaining the EOS I had generated structure files at different pressure values in the range from 1 to 15 GPa. The generated lattice

Re: [Wien] Lapwso crashes with Intel 2018 update 1

t be old such that I don't recommend changing the value by hand, because it looks like the code in get_nloat.f now automatically adjusts the nloat value for you. Have you tried Eamon's workaround fix for get_nloat.f [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589.

[Wien] Lapwso crashes with Intel 2018 update 1

Dear Gavin Abo - I have installed Intel Compiler 2108 update 1. Then Wien2k 17.1 was complied successfully (serial and parallel). - Normal SCF cycles completed successfully using SCAN meta-GGA or PBE-GGA. - SOC was initiated from the command line using initiso_lapw. The case.inso is WFFIL 4

[Wien] A query on the header of case.qtl for DOS

Dear all, It was possible to plot the DOS of 2g and t2g orbital without any problem. In Wien2k 17.1 the header of the case.qtl file is changed to dx2-y2, dz2, dx, dy and dz ..etc. There is a note that we can plot eg and t2g orbitals, but does work. Any comment or advice is this regard to plo

Re: [Wien] SCAN meta-GGA+ DFT-D

27.0.0.1 in /etc/hosts: http://manpages.ubuntu.com/manpages/zesty/man5/hosts.5.html https://en.wikipedia.org/wiki/Localhost On 12/27/2017 6:57 AM, Osama Yassin wrote: Dear Tran and Gavin I followed your recommendations as follows 1- File name: .dftd3.par.localhost 2- File location: /home/osa

Re: [Wien] SCAN meta-GGA+ DFT-D

enter/software/dft-d3/man.pdf For SCAN, the file contains 1.0 0.538 0.0 5.42 0.0 4 and in the 2nd line of case.indftd3, "default" has to be replaced by "none". On Wednesday 2017-12-27 06:36, Osama Yassin wrote: >Date: Wed, 27 Dec 2017 06:36:14 >From: Osama Yassin >

Re: [Wien] SCAN meta-GGA+ DFT-D

evB.94.115144 To use this method, you need to specify parameters in a file 8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide. FT On Tuesday 2017-12-26 17:57, Osama Yassin wrote: >Date: Tue, 26 Dec 2017 17:57:57 >From: Osama Yassin >Reply-To: A Mailing list f

Re: [Wien] SCAN meta-GGA+ DFT-D

3 were combined here https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.115144 To use this method, you need to specify parameters in a file 8.dftd3par.hostname). More details are in Sec. 7.2 of the user's guide. FT On Tuesday 2017-12-26 17:57, Osama Yassin wrote: >Date: Tue, 26 Dec 2017

[Wien] SCAN meta-GGA+ DFT-D

Hello Is the the SCAN and/or revTPSS meta-GGA functionals compatible with DFT-D?.. Sent from Outlook ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAI

Re: [Wien] A problem with band structure calculations: lapw1c

e post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html On 11/8/2017 12:42 PM, Osama Yassin wrote: Dear Prof Blaha I'm doing some calculations on Fe-doped ZnS (cubic with SG 216) using Wien2k 17.1. 1- I set the k-mesh to 10x10x10 which correspond to 47 k-poin

[Wien] A problem with band structure calculations: lapw1c

Dear Prof Blaha I'm doing some calculations on Fe-doped ZnS (cubic with SG 216) using Wien2k 17.1. 1- I set the k-mesh to 10x10x10 which correspond to 47 k-points. 2- The scf ended successfully. 3- Upon trying to plot the band structure I got the following error forrtl: severe (24): end-of-f

[Wien] Optimizing monoclinic lattice

Dear Wien2k users and developers,, 1- For optimizing the geometry of a monoclinic lattice we use option 7 (4D). My question: will it going to change the volume or only varying a,b,c and beta at constant volume?. 2- If varying a,b,c and beta at constant volume, then any new generated structu

[Wien] On the usage of constant V-matrix

Dear Wien2k developers and users.. 1- When it is useful to use LDA+U correction with constant V-matrix?. 2- Is it only applicable with LDA? 3- What are the necessary steps to do it?. Is the procedure, suggested by F Tran, the only way to do LDA+U correction with constant V-matrix? http://ze

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

at the UG says. And obviously (6.19+6.19)/sqrt(2)=9.xx On 07/03/2017 02:06 PM, Osama Yassin wrote: > Going back to the usersguide pages 172-173 and follow the instructions > as stated, the outcome of w_p up/dn is identical (6.1929 eV). Thus the > average is still the low!. > >

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

and dn should be added, but then divided by 2, before using x kram.) I'll issue an additional hint in the outputjointup/dn file. On 07/03/2017 12:16 PM, Osama Yassin wrote: > Another issue, after fixing the spin-polarized-soc issue, is that the > value of the plasma frequency (w_p) become

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

fixes) On 07/02/2017 02:38 PM, Osama Yassin wrote: > > Dear Prof Blaha > > > Two months ago, you have fixed problems with OPTIC and JOINT files. > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html > > > To calculate the optical properti

Re: [Wien] A quiry on TBmBJ+EECE calculations.

ane Wave Plus Local Orbitals Program for Calculating Crystal Properties User’s Guide, WIEN2k 11.1 (Release 11.04.2011) Peter Blaha On 7/2/2017 7:23 AM, t...@theochem.tuwien.ac.at<mailto:t...@theochem.tuwien.ac.at> wrote: Is Au-mBJ-eecee.r2v empty? Did you initialized the calculation with init_m

Re: [Wien] A quiry on TBmBJ+EECE calculations.

Dear Tran, Is Au-mBJ-eecee.r2v empty? No it is not empty. Did you initialized the calculation with init_mbj_lapw? Yes I did using init_mbj_lapw from the Util menu. Thank you! Osama On Sunday 2017-07-02 09:58, Osama Yassin wrote: >Date: Sun, 2 Jul 2017 09:58:41 >From: Osama Yassin

Re: [Wien] A quiry on TBmBJ+EECE calculations.

n with init_mbj_lapw? On Sunday 2017-07-02 09:58, Osama Yassin wrote: >Date: Sun, 2 Jul 2017 09:58:41 >From: Osama Yassin >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >Subject: [Wien] A quiry on TBmBJ+EECE calculations. > > >Dear Prof Blaha and Wie

Re: [Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

To add: This problem is happening when soc is included. Without soc it goes well. Sent from Outlook<http://aka.ms/weboutlook> From: Wien on behalf of Osama Yassin Sent: Sunday, July 2, 2017 3:38:45 PM To: A Mailing list for WIEN2k users Subject: [Wi

[Wien] Fw: The dielectric constant from spin polarirzed calculations has doubled values than that of the non-sp

Dear Prof Blaha Two months ago, you have fixed problems with OPTIC and JOINT files. http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html To calculate the optical properties of Au using DFT+U/EECE , we should do spin polarized calculations as we know. However, I noted th

[Wien] A quiry on TBmBJ+EECE calculations.

Dear Prof Blaha and Wien2k users, In a previous post it is inferred that we can do mBJ+eece calculations. http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14711.html Using Wien2k version 16.1, I did successful TBmBJ caluctions. But when including eece ( case.ineece, case.indm an

Re: [Wien] Fe2O3 with LSDA+U and -orbc

western.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent<http://www.cfw.org/100-percent> Co-Editor, Acta Cryst A On Jun 26, 2017 07:39, "Osama Yassin" mailto:oayassi...@outlook.com>> wrote: Dear Prof Blaha, Prof Tran and Wien2k user, With refer

[Wien] Fe2O3 with LSDA+U and -orbc

Dear Prof Blaha, Prof Tran and Wien2k user, With reference to an earlier post related to FeO and Fe2O3 which showed the procedure of doing constrained LSDA+U calculations using - orbc. See: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-December/024014.html I did not see "orbc" program

[Wien] OPTIC-HFSOC

Dear Tran and Wien2k users In a previous post F. Tarn have given a procedure on how to run soc on top on hf calculations as explained in the following link. http://zeus.theochem.tuwien.ac.at/pipermail/wien/2016-August/025154.html It works well when I tried it with a low k-mesh. (N.B case.kge

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

tached. Regards On 05/04/2017 08:14 AM, Osama Yassin wrote: > Dear Prof Blaha > > Guten Morgen > > > Thank you for your reply. Before I answer your questions I have just > went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave > me what I expect. I followed the same

Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

: Wien on behalf of t...@theochem.tuwien.ac.at Sent: Thursday, May 4, 2017 4:32:49 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for Gold What is the error message when mBJ+soc crashes? On Thursday 2017-05-04 15:30, Osama Yassin wrote: >

Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

I can confirm the problem. It comes from our change of the weight files and there is a factor of two missing in joint, as joint "does not know" that it comes from a SO calculation. We will fix this and I let you know when it is ready. On 05/04/2017 08:14 AM, Osama Yassin wrote: > Dear P

Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold

3.05.2017 um 19:57 schrieb Osama Yassin: > Dear colleagues > > > With reference to my earlier post, which was concerned with the optical > properties of gold with spin-orbit coupling, I have a query that I hope > to find an answer for it. > > > To calculate the diel

[Wien] Non-spin ploarized and spin polarized SOC for Gold

Dear colleagues With reference to my earlier post, which was concerned with the optical properties of gold with spin-orbit coupling, I have a query that I hope to find an answer for it. To calculate the dielectric properties of Gold (Au) I used spin polarized calculation and everything went

Re: [Wien] Unexpected value of the plasma frequency for Gold with GGA+SOC!!!

Dear All I removed RLO and everything is alright. O A Yassin Sent from Outlook<http://aka.ms/weboutlook> From: Wien on behalf of Osama Yassin Sent: Sunday, April 30, 2017 3:36:40 PM To: A Mailing list for WIEN2k users Subject: [Wien] Unexpected va

[Wien] Unexpected value of the plasma frequency for Gold with GGA+SOC!!!

Dear Prof. Blaha and colleagues,,, I 'm trying to reproducing the dielectric function of Gold as reported by Kathrin Glantschnig1,2,3 and Claudia Ambrosch-Drax in: http://iopscience.iop.org/article/10.1088/1367-2630/12/10/103048/meta and from which I quote: "Relativistic effects also influen

Re: [Wien] An interesting article on DFT: Understanding density functional theory (DFT) and completing it in practice

total energy and band gap - > with a prescription for constructing a finite-sized basis set. The > explicit contradiction with the concept of the complete basis set limit > should be cause for skepticism at the least. > peace, Sam > > On 12/08/2016 08:11 AM, Osama Yassin wrote: &g

[Wien] An interesting article on DFT: Understanding density functional theory (DFT) and completing it in practice

Dear Colleague I came across the article: *Understanding density functional theory (DFT) and completing it in practice. **It may be of interest for develpers and users of DFT.* http://scitation.aip.org/content/aip/journal/adva/4/12/10.1063/1.4903408 The article is open for free. Best wishes *

[Wien] The extended LDA+U+V functional

​Dear Prof Blaha and wien2k users,, According to Vivaldo Leiria Campo Jr and Matteo Cococcioni the experimental band gap can be reproduced by using Extended DFT + *U* + *V* method with on-site and inter-site electronic interactions See http://iopscience.iop.org/article/10.1088/0953-8984/22/5/055

[Wien] Abvout the space groups P63mmc (194) and P3m1 (156)

​Dear Prof Blaha I have a question related​ to the symmery of the lattice of GaS. It is reoprted that GaS has a hexagonal crystal structure with space group P63mmc (No. 194). Both the Ga and S atoms ocuupy the 4f site. However, the sgroup of the Wien2k determines the structure to be in space group

Re: [Wien] Abvout the space groups P63mmc (194) and P3m1 (156)

:00.73 5.4% 0+0k 0+128io 0pf+0w > username@computername:~/wiendata/GaS-vdw$ cp GaS-vdw.struct_nn > GaS-vdw.struct > username@computername:~/wiendata/GaS-vdw$ x sgroup > 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w > username@computername:~/wiendata/GaS-vdw$ cp GaS-vdw.struct_sgroup >

Re: [Wien] lapw0_mpi compilation problem

Dear Elias Thank your for suggestion. Now it is working with intel compiler O A Yassin = On Mon, Nov 16, 2015 at 7:36 PM, Elias Assmann wrote: > On 11/16/2015 05:07 PM, Osama Yassin wrote: > > /usr/lib64/libfftw3_mpi.so: undefined ref

[Wien] lapw0_mpi compilation problem

Dear All I was using Wien2k 14.2 on opensuse 13.2 peacefully. I have upgraded the operating system to OpenSuse leap 42.1. In this version the FFTW3 appears to be downgraded to FFTW3.3.3... from FFTW3.3.4... When I complied Wien2k 14.2 using the previous OPTION file configuration I got the followi

[Wien] (no subject)

Dear All I was using Wien2k 14.2 on opensuse 13.2 peacefully. I have upgraded the operating system to OpenSuse leap 42.1. In this version the FFTW3 appears to be downgraded to FFTW3.3.3... from FFTW3.3.4... When I complied Wien2k 14.2 using the previous OPTION file configuration I got the followi

Re: [Wien] LDA-GGA and van der Waals

van der Waals > interactions. vdW interactions are taken into account only with more > adanced functionals: > http://scitation.aip.org/content/aip/journal/jcp/141/7/10.1063/1.4893329 > > On Mon, 9 Mar 2015, Osama Yassin wrote: > > Dear Prof Blaha, >> >> With reference

[Wien] LDA-GGA and van der Waals

Dear Prof Blaha, With reference to the paper *Calculation of the lattice constant of solids with semilocal functionalsPhilipp Haas, Fabien Tran, and Peter Blaha* *PHYSICAL REVIEW B79, 085104
2009* ​For layred metal dichalcogenides (e. g. WS2), does it sound correct if the difference betwee

[Wien] The absorption coeffeiceint and the spectral irradiance

​Dear all,, The standard AM1.5 G gives the spectral irradiance as a function of the wave length.​ How can we related it with the absorption coeffiecent obtained from OPTIC?. ​O Yassin​ ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.th

Re: [Wien] The space groups C2/c and B2/b

Dear All,, By searching old posts, I found the answer.. Thank you O A Yassin On Sat, Oct 25, 2014 at 12:08 AM, Osama Yassin wrote: > ​Dear Prof Blaha and Wien2k users! > > Copper oxide is supposed to be described using the space group C2/c (No > 15). However, I noted that in Wien

[Wien] The space groups C2/c and B2/b

​Dear Prof Blaha and Wien2k users! Copper oxide is supposed to be described using the space group C2/c (No 15). However, I noted that in Wien2k the space group No. 15 is given as B2/b. -Is B2/b equivalent to C2/c?. If yes, what is the new atoms positions to be? Best wishes O A Yassin ​

Re: [Wien] wien2k_14.2

Dear Prof Blaha Thank you for the effort you do for making Wien2k more stronger. I'm very happy with it. I downloaded version 14.2 and everything went file except the following message: compile time errors (if any) were: SRC_trig/compile.msg:shifteig.f(12): error #6580: Name in only-list does n

Re: [Wien] A problem with symmetry-clarification

. please do not consider my statement "splitting" where it should be valid only when I use a Bravias lattice (P, F, B . etc) rather than the space group. On Thu, Oct 16, 2014 at 5:43 AM, Osama Yassin wrote: > Dear Dr. Víctor Luaña and ​delamora > > Thank you for your commenst

Re: [Wien] A problem with symmetry-additional information

n.ac.at < > wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Víctor Luaña Cabal < > vic...@fluor.quimica.uniovi.es> > Enviado: miércoles, 15 de octubre de 2014 05:13 p.m. > Para: A Mailing list for WIEN2k users > Asunto: Re: [Wien] A problem with symmetry > > On Thu, Oct 16, 2014 at 12

[Wien] A problem with symmetry

Dear all In trying to generate the structure file of Sr2MnTiO6 in the space group I4/m (No 87), the Sr and the O positions do not split. The message "Splitting of equivalent positions not available. To split you must select a lattice type" I suspect some is corrupted because it was working well w

Re: [Wien] WIEN2k_14

check to see if your Scalapack includes the Version 2.0.X > routines, > > see http://netlib.org/scalapack/scalapack-2.0.0 . Older versions may not > > have the robust representation in them. It may be simply a case of using > a > > newer ifort mkl or scalapack. >

Re: [Wien] WIEN2k_14

Dear Prof Blaha and all Earlier I complied Wien2k-13.1 without any problem. But, when compiling Wien2k 14.1 everything went well except "lapw1_mpi". I got the following message "seclr4.o: In function `seclr4_': seclr4_tmp_.F:(.text+0x6bb): undefined reference to `pdsyevr_' seclr4_tmp_.F:(.text+0x

Re: [Wien] update-packages

Dear J Morteza and Wien2k user I have installed IR elastic (Cubic) for calculating the elastic constant of the Half Heusler alloy CoTiSb (can be written TiCoSb). The space group should be No 216 (F -43m) as Wien2k produces by sgroup. This is consistent with its structure. However, For calculating

Re: [Wien] Electronic Structure of CoP3

Dear Khan I faced a similar problem when working on CoSb2, and could solve the problem by following the instructions given by P. Blaha in an earlier mail. Just do non-shifted k-mesh scf. Read the comment given below (highlighted by red colour).. Osama -

Re: [Wien] Controversy in band gap values CoSb

Dear Prof Blaha,, The problem is solved by use non shifted k-mesh... Osama On Fri, Jul 12, 2013 at 10:10 AM, Peter Blaha wrote: > You missed an important comment: > > CoSb3.scf::GAP :0.0502 Ry = 0.683 eV (provided you have a > proper k-mesh) > > PROVIDED YOU HAVE A PROPER K-MES

Re: [Wien] Controversy in band gap values CoSb

Dear Prof Blaha,, Thank you for your prompt reply. Earlier I had used low and dense k-mesh, but it seems I have to rerun scf with unshifted k-mesh. Osama On Fri, Jul 12, 2013 at 10:10 AM, Peter Blaha wrote: > You missed an important comment: > > CoSb3.scf::GAP :0.0502 Ry = 0.683 eV (

[Wien] Problem Solved- SnS2

e 2 Sn, but 6 S atoms, which makes > SnS3 > > > > On 12/11/2012 08:51 AM, Osama Yassin wrote: > >> Dear Prof Blaha,, >> The structure file is included. I did set gamma=120. What I noted now is >> that the unit is in Ang but the values are

[Wien] additional comments

t;http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=1/2&yc=0&zc=0&orgpos=1/2,0,0&standard=1> (0,1/2,0)<http://www.cryst.ehu.es/cgi-bin/cryst/programs/find_comp_op?ita=164&xc=0&yc=1/2&zc=0&orgpos=0,1/2,0&standard=1> (1/2,1/2,0)<

[Wien] Problem with Sulfur RMT SnS2

d the positions, > > Am 11.12.2012 06:56, schrieb Osama Yassin: > >> Dear Wien2k user,, >> >> In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. >> 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25), >> respectively. The lattice &

[Wien] Problem with Sulfur RMT SnS2

gamma=120 ? or you mistyped the positions, > > Am 11.12.2012 06:56, schrieb Osama Yassin: > >> Dear Wien2k user,, >> >> In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. >> 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25)

[Wien] Problem with Sulfur RMT SnS2

gt; for S. I'm not sure why you got zero. I'm not familar with the structure, > so please check in xcrysden whether the structure looks correct. Kind > regards. > > > On 12/10/2012 10:56 PM, Osama Yassin wrote: > > Dear Wien2k user,, > > In literature SnS2 is

[Wien] Problem with Sulfur RMT SnS2

Dear Wien2k user,, In literature SnS2 is reported to be a hexagonal with SG: P-3m1 (No. 164). Sn and S have the coordinates (0,0,0) and (2/3, 1/3, z=0.25), respectively. The lattice parameters are 3.648 and 5.899 A. Upon automatically setting the RMT, I got RMT for S atom equals zero. May you ple

[Wien] Invitation to connect on LinkedIn

LinkedIn Osama Yassin requested to add you as a connection on LinkedIn: -- Saeid, I'd like to add you to my professional network on LinkedIn. - Osama Accept invitation from Osama Yassin http://www.linkedin.com/e/hkdd2o-h5a

[Wien] The band structure of CuAlO2- SG 166

) side-faces of the > BZ. > (coordinates (0.5,0,0) and (0.5,0.5,0). (Not (0.5,0.5,0.5) > > Am 02.03.2012 16:14, schrieb Osama Yassin: > > Dear Prof Blaha,, >> >> may you please send us a template for the R-3m.klist >> >> Best regards >> >> On 3/

[Wien] The band structure of CuAlO2- SG 166

Dear Prof Blaha,, may you please send us a template for the R-3m.klist Best regards On 3/1/12, Peter Blaha wrote: > xcrysden > > bilbao crystallographic server ... > > eventually ctreate case.klist_band (just two directions) by "hand". > > Am 29.02.2

[Wien] The band structure of CuAlO2- SG 166

Dear Prof Blaha With reference of your work in PHYSICAL REVIEW B 79, 165209
2009, about the band structure as given in Fig 2 and copied below. May you please let me know how do you select the k-point of its space group R-3m (No. 166) which is not supported in Wien2k [image: Inline image 1]

[Wien] Interpretation of an mBJ output

Dear Wien2k-users,, When performing mBJ calculations, Wien2k 11.1, we noted that it gives two different prints at two different iteration as shown belwo. This is not seen when we were using V. 10. Can you please give comments on this behavior. Best regards... O A Yassin =

[Wien] Bethe-Salpeter Equation

Dear Prof Blaha, When using BSE for optical properties; is it also demanding and requires large clusters?. How can you adapt a BSE code into Wien2k.. i.e linking the an obtained "scf ground state calculations" to "BSE calculations"?. Best regards.. O A Yassin 2010/12/1 Peter Blaha > Dear WIEN

[Wien] severe bug in x_lapw

Dear Prof Blaha and Wien2k users I had used "find/replace" in "gedit" and could change \r\n to \n but when start initialization I got sh: line 20 in ~/WIE2K/x: access denied.. How can I resolve this problem O A Yassin ==== 010/6/26 Osama Yassin > Dear Pawel Lesniak,

[Wien] severe bug in x_lapw

Dear Pawel Lesniak,, I got the same \n error but when looking into x_lapw file I could not see \r\n. Can you tell us how to do this correction. Yassin 2010/6/22 > > > > I cannot verify this this. > > > It's possible. Described problem is caused by file attached in previous > mail - it has \r\n

[Wien] LSMO GGA+U

Hi Plucinski,, you set nmod to 0 for correlation.St it to 1. case.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 0 nsic 0..AFM, 1..SIC, 2.

[Wien] Wien Digest, Vol 55, Issue 6

Dear Dr Alaa I use openSuse 11.1 on Dell 780 and it is working very well. The best way is to compile your code in your machine. You can upload the errors you got and the community may help you. ifort 11.1 do compile the code very well, but you may missing to install some prerequisites for the comp

[Wien] Wien Digest, Vol 55, Issue 6

Dear Alaa,, I guess your session in not well defined. I see you use SrTiO3-LDA 2010/6/21 ??? ?? > Dear users > I'm studying the defects in PbTe and I tried to use the supercell of > 2x2x2. The supercell structure was formed but the SCF was stopped > after LAPW1 and give me error and re

[Wien] Problem After Userconfig

Dear Prof. P.Blaha Sir & All wien2k Users I used the same compiler and mkl adn I got typically the same problem. I moved to FC 11.0/083 that I used successfully before for Wien2k but got the same problem. I guess it is due to some shell configuration. O A Yassin 2010/6/14 JUPHY SANJAY > Respec