[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

.f [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16589.html ]? On 1/12/2018 11:12 PM, Osama Yassin wrote: 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

[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

[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

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

not able to handle the dot, you could try making an dotless alias for 127.0.0.1 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 foll

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

out the name of the file are here: https://www.chemie.uni-bonn.de/pctc/mulliken-center/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

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

SCAN and D3 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,

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

On Tuesday 2017-12-26 17:57, Osama Yassin wrote: >Date: Tue, 26 Dec 2017 17:57:57 >From: Osama Yassin <oayassi...@outlook.com> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien

[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

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

re reported before. Are you using the fixed band.pl and scf.pl files from the 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 Wien2

[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):

[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

[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?

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

guide already says: (For a metal, the Plasma-frequencies (intraband transitions) for up 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 spi

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

lation 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

[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

[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

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

orgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.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" <oayassi...@outlook.co

[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"

[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

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

pmain.f (SRC_optic) and readop.f, read_diag.f, joint.f (SRC_joint) are attached. 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 ru

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

ssage when mBJ+soc crashes? On Thursday 2017-05-04 15:30, Osama Yassin wrote: >Date: Thu, 4 May 2017 15:30:01 >From: Osama Yassin <oayassi...@outlook.com> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: A Mailing list for WIEN2k users <

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

et you know when it is ready. 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

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

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 dielectri

[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 <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Osama Yassin <oayassi...@outlook.com> Sent: Sunday, April 3

[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

[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

[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

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 <elias.assm...@gmail.com> wrote: > On 11/16/2015 05:07 PM, Osama Yassin wrote: > > /usr/lib64/libfftw3_mp

[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

[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

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

into account 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 to the paper Calculation

[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] 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 oyassi...@gmail.com 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

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

[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

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

: 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 12:25:22AM +0300, Osama Yassin wrote: In trying to generate the structure file of Sr2MnTiO6 in the space group I4/m (No 87), the Sr and the O

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 oyassi...@gmail.com wrote: Dear Dr. Víctor Luaña and ​delamora Thank you for your commenst. I

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_'

Re: [Wien] WIEN2k_14

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. On Wed, Sep 17, 2014 at 8:48 AM, Osama Yassin oyassi...@gmail.com wrote: Dear Prof Blaha

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,, 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 pbl...@theochem.tuwien.ac.atwrote: You missed an important comment: CoSb3.scf::GAP :

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 pbl...@theochem.tuwien.ac.atwrote: You missed an important comment: CoSb3.scf::GAP :0.0502 Ry = 0.683 eV (provided you have a proper k-mesh) PROVIDED

[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

[Wien] Problem with Sulfur RMT SnS2

for Sn and 2.13 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 reported to be a hexagonal with SG

[Wien] Problem with Sulfur RMT SnS2

forgot to set 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), respectively. The lattice

[Wien] Problem with Sulfur RMT SnS2

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), respectively. The lattice parameters are 3.648 and 5.899 A. Upon

[Wien] additional comments

speculate Maybe you forgot to set 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 Solved- SnS2

! You have 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 in bohr unit. Please adivse O A Yassin

[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-h5ay6id3

[Wien] The band structure of CuAlO2- SG 166

) and small (F) 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 3/1/12, Peter Blahapblaha at theochem.tuwien.**ac.atpblaha

[Wien] The band structure of CuAlO2- SG 166

, schrieb Osama Yassin: 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

[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] 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 lesniak at ifmpan.poznan.pl I cannot verify this this. It's possible. Described problem is caused by file attached in previous

[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,

[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