[Wien] Fwd: Phonopy

Dear sir I want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0. so in this order, i followed these steps: mkstruct init_lapw phonopy --wien2k -c ZnS.struct -d --dim="2 2 2" so it generate the four files ZnS.structS-001 ZnS.structS-002 ZnS.structS-003 ZnS.structS-004 after this

Re: [Wien] Regarding XAS calculations in WIEN2K

Resp sir Thanks for the reply. Regards Azam On 10 Jun 2016 04:10, "Peter Blaha" wrote: > No, not in xspec. > > Telnes has some mode to consider also non-dipole transitions. > > Am 09.06.2016 um 09:50 schrieb sikander Azam: > >> Dear All >> In XAS calculations, do we

Re: [Wien] Fwd: Phonopy

Did you check what phonopy prints at the very end > 2.scf does not contain necessary information. > Plese check if there are "FGL" lines with > "total forces" are required. Nobody can guess what happened, without more details. PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS ???

Re: [Wien] Fwd: Phonopy

Dear Luis, I gave the command for fornce minimization run -fc 0.1 thank you On Tue, Jun 14, 2016 at 5:05 PM, Luis Ogando wrote: > Dear Dr. Gupta, > >When you calculated the energy for each one of the supercells generated > by phonopy, did you use the "-fc" option for

Re: [Wien] Fwd: Phonopy

Dear Dr. Gupta, When you calculated the energy for each one of the supercells generated by phonopy, did you use the "-fc" option for force convergence in the "run_lapw" command ? All the best, Luis 2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA : >

Re: [Wien] Fwd: Phonopy

phonopy (and I) has asked you if at the end of the file 2.scf there are lines (for all atoms) with :FGL0xx .. total where xx referes to atom-numbers. Yes or no ? On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote: Dear Sir, We are using the wurzite (structure) of ZnS. I know that

Re: [Wien] Fwd: Phonopy

Dear Sir, We are using the wurzite (structure) of ZnS. I know that phonopy want primitive cell so i choose the P cell only. Yes, we have mailed the infromation which the phonopy print after the last command line that is mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf _

Re: [Wien] Fwd: Phonopy

Dear Dr. Gupta, As said by Prof. Blaha, you need "total forces" after each :FGLXXX value and not "partial forces". As far as I remember, the "total forces" are written when we use the "-fc" option in the run_lapw command, but I may be wrong (I used phonopy a long time ago). Are you using

Re: [Wien] Fwd: Phonopy

Dear Blaha yes ,We got total forces at the end of scf files. in all four (1,2,3,4.scf) cases similar as is given below TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 1.990164939-2.355025345 -65.852619662 partial forces :FGL002: 2.ATOM

Re: [Wien] Fwd: Phonopy

yes ,We got total forces at the end of scf files. in all four NO !!! You got partial forces, because the scf cycle stopped after the default of 40 cycles and -fc 0.1 was not converged and thus it never switched from partial to total forces (check your dayfile !) PHONOPY is very clever

Re: [Wien] DFTD3 stop error

Hi F. Tran, Gavin Abo, Thanks for the replies. I've tried both of your suggestions, with mixed results. Uncommenting the three lines in three lines in dftd3.f and recompiling changes the binary, but not the issue. Adding the below line to x_lapw allowed me to progress beyond lapw1 but didn't

Re: [Wien] DFTD3 stop error

Hi, By executing these commands which dftd3 x dftd3 in the directory of your calculation, what is the output on the screen of the terminal? On Tuesday 2016-06-14 20:37, Tristan de Boer wrote: Date: Tue, 14 Jun 2016 20:37:01 From: Tristan de Boer Reply-To: A

[Wien] Error in wien2wannier for spin orbit coupling case

Dear wien2wannier developer I am a novice wien2k user. I am running wien2k version 14.2 compiled with intel compilers on machine with Centos operating system. I am trying to use wien2wannier interface to get MLWF. I have been struggling with a strange bug. I know this bug has been floating around

Re: [Wien] DFTD3 stop error

Hi, I get: $ which dftd3 ~/wien2k14us-tmod/wien14us/bin/dftd3 $ x dftd3 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w The dftd3 is one for which I've uncommented the three .EDISP lines. '.EDSIP' does exist, but is an empty file in my case folder. I hope that helps.

Re: [Wien] DFTD3 stop error

The output is the same as giving dftd3 no input: [user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero dftd3 [-options] options: -func -grad -anal (pair analysis) file with atom numbers is read for a fragement based analysis (one fragment per line, atom

Re: [Wien] DFTD3 stop error

This is the problem: the name of the directory (and poscar file) is BN-h which contains "-", and dftd3 thinks that there is an option after this "-". At the moment the solution is to rename your directory and files (BN_h or BNh). I will see if there is a way to allow directory name with "-". On

Re: [Wien] DFTD3 stop error

Not much for the moment. What is the output when dftd3 case.poscar -pbc -func pbe -zero is executed (without x) by replacing case.poscar by the one in your directory? On Tuesday 2016-06-14 23:27, Tristan de Boer wrote: Date: Tue, 14 Jun 2016 23:27:14 From: Tristan de Boer