Re: [Wien] Fwd: XMCD_Optic_error

The XMCD calculations seem to be seriously broken in WIEN2k 17.1.  I suspect that any structure will run into an XMCD error similar to: username@computername:~/wiendata/testXMCD$ x optic -so -up  emin,emax,nbvalmax  -5.00 3.00  XMCD selected for atom 

[Wien] Fwd: Phonon dispersion for wurtzite ZnO

Dear Wien2k community, Some days ago, I sent the the message below, but I got no answer. I would really appreciate if someone could take a look and point if some parameter looks like inadequate. Obviously, I would thank any hint. Thank you again ! All the best, Luis

[Wien] Fwd: Attachement missing : Wien2k in parallel mode_error

Thanks Dr. Gavin, I have browsed through threads and found one by Dr. Subrata Jana related to wien2k in parallel mode. Downloaded the attachement shared by you. I will discuss with our IT facility expert. Thanks, A kumar -- Forwarded message -- From: Ashwani Kumar Date: Sun, Apr 2

Re: [Wien] Fwd: Wien2k in parallel mode_error.

It looks like the initialization finished okay in single mode as I see "init_lapw finished ok" in the image. The "PBS_NODEFILE: Undefined variable" indicates a problem with your parallel setup or an Linux environment setup issue. There might be a problem with how you setup your jobs file to c

[Wien] Fwd: Wien2k in parallel mode_error.

Hi, Created Hafnia 2*2*2 P-type supercell. Called super struct file to StructGen in the interface. Split one atom of Hf from equivalency, changed its Z, Symbol (Ta), saved struct file (wanted to keep dope level ≤1%). Initialization executed, hangs at NN program (for 2 days), stop with the error. R

[Wien] Fwd: 2*2*2 supercell, wien2k execution in parallel

Sorry for half post. full post is pending for approval at moderator. thanks, A. Kumar Hi, Created Hafnia 2*2*2 supercell. Called struct file to StructGen in wien2k interface. Split one atom from equivalency and changed its Z, Symbol to introduce 1 dopant atom in supercell. Excecuted "init_lapw",

Re: [Wien] Fwd:

for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Fwd: Dear All, I am trying to reproduce a calculation using mbJ+SOC+U with U = 7 eV as obtained in this paper. PRL, 116, 116401 (2016) So, for this I have followed a post given in Wien2k help mailing list. https://www.mail

[Wien] Fwd:

Dear All, I am trying to reproduce a calculation using mbJ+SOC+U with U = 7 eV as obtained in this paper. PRL, 116, 116401 (2016) So, for this I have followed a post given in Wien2k help mailing list. https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07108.html I want to do a non

[Wien] Fwd: XMCD_Optic_error

Respected Sir I am trying to run the XMCD calculations for simple case of bcc Fe. I saw in WIEN2k mailing list related to XMCD problems; https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07677.html I have followed these steps: 1) runsp_lapw -p 2) runsp_lapw -so -p after initso_lapw

Re: [Wien] Fwd: wannier functions

wien2wannier in WIEN2k 16.1 might be old and buggy.  Trying to get the new versions of wien2wannier and Wannier90 working with WIEN2k 16.1 might be more challenging for you.  Thus, you might have better success in using WIEN2k 17.1, using wien2wannier from the GitHub repository [ https://github

Re: [Wien] Fwd: wannier functions

You don't need wien2wannier, this is included in WIEN2k_16, but you still need wannier90 package. On 02/28/2018 07:15 AM, Jyoti Thakur wrote: Thanks for ur reply. We are using new version of Wien2k_16.1. on this site, *https://wien2wannier.github.io/ *already mentioned that;** Wienwannier 2

[Wien] Fwd: wannier functions

Thanks for ur reply. We are using new version of Wien2k_16.1. on this site, *https://wien2wannier.github.io/ *already mentioned that; Wienwannier 2.0.0 is included in the WIEN2k_16.1 distribution; to use it,

Re: [Wien] Fwd: wannier functions

Do you have Wannier90 package (http://www.wannier.org/download.html) installed and associated environment variables configured? Oleg On Feb 27, 2018, at 06:55, Jyoti Thakur wrote: Dear WIEN2k users, We are running the test calculations for GaAS - Wannier functions

[Wien] Fwd: wannier functions

Dear WIEN2k users, We are running the test calculations for GaAS - Wannier functions as mentioned on Wien2k tutorials/youtube. We have followed all steps as shown in youtube video. We have reached on the step; init_w2w continue with wannier90 or restart with kgen? (c/r) r next is kgen > kgen

Re: [Wien] Fwd: case.insp for -sp case

Sorry, I misinterpreted case.insp and case.inst, because I did not understand your message. In you second email you gave enough information, so that I can understand what you are doing. For a bandstructure plot you MUST NOT use :FER from case.scf2up (usually also not from dn) because most li

Re: [Wien] Fwd: case.insp for -sp case

Thank you Sir, I want to calculate band structure of the ferromagnetic case and for that, I did grep :FER on the terminal and got below :FER to put it in test.insp file: test.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.3350273603 >> TETRAH.M. should be tetrahedron method as far as I know

Re: [Wien] Fwd: case.insp for -sp case

What does it have to do with case.insp ? case.inst only provides a definition of a "starting density". Then you do your scf cycle. Did you change case.in2 during the scf cycles ? I'm not sure I understand why you have (TETRAH.M.) not in all cases ? In any case, look into the files, if so

[Wien] Fwd: case.insp for -sp case

Dear Users, I have a small doubt about the creation of case.insp. on the terminal, I am getting below three :FER test.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.3350273603 test.scf2dn::FER : F E R M I - ENERGY(TETRAH.M.)= 0.3350273603 test.scf2up::FER : F E R M I - ENERGY = 0

Re: [Wien] Fwd: Re: MPI stuck at lapw0

The different runtime fractions for small and large systems is due to the scaling of the time. lapw0 scales basically linear with the number of atoms, but lapw1 scales cubically with the basisset. And here is the second problem: for your nanowire you get a matix size of about 13x13, an

[Wien] Fwd: Re: MPI stuck at lapw0

Forwarded Message Subject: Re: [Wien] MPI stuck at lapw0 Date: Mon, 23 Oct 2017 13:41:28 +0200 From: Peter Blaha To: Luigi Maduro - TNW There are 2 different things: lapw0para executes: $remote $machine "cd $PWD;$t $exe $def.def" where $remote is either ssh or rsh (

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

tute for Chemical Physics of Solids >> 01187 Dresden >> >> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von >> shamik chakrabarti [shamik...@gmail.com] >> Gesendet: Freitag, 22. September 2017 12:16 >> An

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at <mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von shamik chakrabarti [shamik...@gmail.com <mailto:shamik...@gmail.com>] Gesendet: Freitag, 22. September 2017 12:16 An: A Mailing list for W

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

gt; and > Max Planck Institute for Chemical Physics of Solids > 01187 Dresden > > Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik > chakrabarti [shamik...@gmail.com] > Gesendet: Freitag, 22. September 2017 12:16 > An: A M

Re: [Wien] Fwd: how to simulate the energy of Oxygen molecule

s 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Freitag, 22. September 2017 12:16 An: A Mailing list for WIEN2k users Betreff: [Wien] Fwd: how to simulate the energy of

[Wien] Fwd: how to simulate the energy of Oxygen molecule

-- Forwarded message -- From: shamik chakrabarti Date: Fri, Sep 22, 2017 at 3:45 PM Subject: Fwd: [Wien] how to simulate the energy of Oxygen molecule To: A Mailing list for WIEN2k users -- Forwarded message -- From: shamik chakrabarti Date: Fri, Sep 22, 2017 a

[Wien] Fwd: how to simulate the energy of Oxygen molecule

-- Forwarded message -- From: shamik chakrabarti Date: Fri, Sep 22, 2017 at 3:42 PM Subject: Re: [Wien] how to simulate the energy of Oxygen molecule To: A Mailing list for WIEN2k users Dear Gavin, Thank you for your response. By following the advice given in the l

Re: [Wien] Fwd: Re: error in vorb

Check the format of case.inorb, it sounds like it is right for Ni but you did it wrong when you added V. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D

Re: [Wien] Fwd: Re: error in vorb

Dear Gavin & wien2k users, There is a error file uporb.eror in which "error in vorb" is written. Also, I have done x orb -up/dn & not only x orb. Also, whenever I am removing the U from V and putting U only for Ni it is running smoothly. However, on adding U to V atom it is showing th

Re: [Wien] Fwd: Re: error in vorb

Dear Gavin, There is a error file uporb.eror in which "error in vorb" is written. Also, I have done x orb -up/dn & not only x orb. Also, whenever I am removing the U from V and putting U only for Ni it is running smoothly. Should I send the struct file? with regards, On Sun, Jul 2,

[Wien] Fwd: Re: error in vorb

Forwarded Message Subject:Re: [Wien] error in vorb Date: Sun, 2 Jul 2017 20:02:22 +0200 From: Peter Blaha To: Gavin Abo Do "lse" (ls -als *.error) You should get a list of all error files. Is there a orb.error ?? (a leftover when you called in a wron

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

Hi, The automatic procedure of relativistic splittings is implemented properly only in very simple cases. In particular, when the magnetization direction is changing, one would need different linear combinations of l+m+s. In principle you can use option 6 and provide a case.cf1 file, where

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

Hello, Thanks a lot for the updated files. Unfortunately, the fix appears to work only partially: 1) total f DOS from "qtl" and from "lapw2 -qtl" are now the same 2) when the magnetization direction 001 is specified in case.inso, the 5/2 and 7/2 decomposition looks correct The decomposition

Re: [Wien] Fwd: bug in relativistic decomposition in QTL?

Hi, Thank you very much for this bug report. I can confirm the problem. It was a nasty bug, occurring only if you have . non-spinpolarized spin-orbit calculations AND . more than one atom/cell (the first atom is always ok). The calculated partial charges (case.qtl) are all wrong except for t

[Wien] Fwd: bug in relativistic decomposition in QTL?

Dear Wien2k developers, I am trying to decompose the U 5f density of states in UGa2 to j=5/2 and j=7/2 components and it appears that I am hitting a bug in the QTL program. In the non-magnetic + SO calculation, the 5f DOS has two peaks, the lower should be mostly j=5/2, the upper j=7/2. An ear

Re: [Wien] Fwd: LAPW0 error using mBJ potential

: [Wien] Fwd: LAPW0 error using mBJ potential Dear Sirs, I did a simulation using a simple cell of Ga2O3 with the PBE functional and then I applied the mBJ potential to get a better band gap and density of states. This simulation ran without problems. Then, I simulated a supercell of Ga2O3 with

[Wien] Fwd: LAPW0 error using mBJ potential

Dear Sirs, I did a simulation using a simple cell of Ga2O3 with the PBE functional and then I applied the mBJ potential to get a better band gap and density of states. This simulation ran without problems. Then, I simulated a supercell of Ga2O3 with size 1x3x2 and changing one of the Ga atoms

[Wien] Fwd: bug in dipan.f

Dear wien2k users, I just got a report about a severe bug in SRC_dipan/dipan.f As far as I can see it concerns only non-orthogonal lattices like triclinic or monoclinic structures with angles ne. 90 degrees. Fortunately, Hex and Rhomb. lattices were still ok. Peter Blaha Forwarded

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

Thanks Gavin. Its working now :) On Fri, Dec 30, 2016 at 6:37 PM, Gavin Abo wrote: > I didn't look too much into it, but it looks like your atomic positions in > are in origin 1 setting: > > Ti 0 0 0 > O 0 0 0.20806 > > I believe WIEN2k needs you to give them in the origin 2 setting [ > http://z

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

Dear wien2k users, So far I have seen many papers for structural parameters of *anatase* TiO2, but all are giving the same error as described in earlier mail. In this regard, can anybody send the proper structural parameters for *anatase TiO2*. Looking forward to positive

Re: [Wien] Fwd: Ghost band error in volume optimization of TiO2

Your struct file is wrong. The RMTs are much too small. Ang -- Bohr ??? On 12/29/2016 01:39 PM, shamik chakrabarti wrote: -- Forwarded message -- From: *shamik chakrabarti* mailto:shamik...@gmail.com>> Date: Wed, Jul 27, 2016 at 8:01 PM Subject: Ghost band error in volume optim

[Wien] Fwd: Ghost band error in volume optimization of TiO2

-- Forwarded message -- From: shamik chakrabarti Date: Wed, Jul 27, 2016 at 8:01 PM Subject: Ghost band error in volume optimization of TiO2 To: A Mailing list for WIEN2k users Dear wien2k users, I have tried to optimize the volume of TiO2 (anatase) by st

Re: [Wien] Fwd: Likely source/s of stupid kgen error

.ac.at] im Auftrag von Laurence Marks [l-ma...@northwestern.edu] Gesendet: Mittwoch, 7. September 2016 23:33 An: A Mailing list for WIEN2k users Cc: Tassie Andersen Betreff: Re: [Wien] Fwd: Likely source/s of stupid kgen error Thanks. N.B., is the write statement write(*,*) 'Lattice symmetry requ

Re: [Wien] Fwd: Likely source/s of stupid kgen error

Thanks. N.B., is the write statement write(*,*) 'Lattice symmetry requires equal mesh in y and z direction' inconsistent -- should be x and z ? On Wed, Sep 7, 2016 at 3:37 PM, Peter Blaha wrote: > There is no problem with kgen. > > Your two structures are P and B lattices. > > You will never

Re: [Wien] Fwd: Likely source/s of stupid kgen error

There is no problem with kgen. Your two structures are P and B lattices. You will never be able to make identical k-meshes for them, as the BZ is different and also the size of the unit cell and number of atoms/unit cell differ by a factor of 2 (although one specifies the same lattice parame

Re: [Wien] Fwd: Likely source/s of stupid kgen error

On Wednesday, 7 September 2016, Laurence Marks wrote: > One of my students noticed an inconsistency in basdiv.f which might be > a source of a problem she has (or not), see below. For certain the > code and comments appear to be inconsistent: > > read(*,*) n > if((iarb(1).eq.1).an

[Wien] Fwd: Likely source/s of stupid kgen error

One of my students noticed an inconsistency in basdiv.f which might be a source of a problem she has (or not), see below. For certain the code and comments appear to be inconsistent: read(*,*) n if((iarb(1).eq.1).and.(n(1).ne.n(2))) then write(*,*) 'Lattice symmetry r

Re: [Wien] Fwd: Error in dstart

Dear Sir, I tried the same but the case.in1 gets incompletely generated as given below WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.71 0.002 CONT

Re: [Wien] Fwd: Error in dstart

for WIEN2k users Asunto: Re: [Wien] Fwd: Error in dstart Put this data in Struct Gen the angles are; 90, 90, 120 I think that everything should go easily De: Wien en nombre de Shakeel Khandy Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m. Para: A

Re: [Wien] Fwd: Error in dstart

Put this data in Struct Gen the angles are; 90, 90, 120 I think that everything should go easily De: Wien en nombre de Shakeel Khandy Enviado: sábado, 3 de septiembre de 2016 12:59:58 a. m. Para: A Mailing list for WIEN2k users Asunto: [Wien] Fwd: Error in

[Wien] Fwd: Error in dstart

> > Dear Sir, > please help me to genetae the exact structure. And explain that how can i generate the structure of Mo2C with following experimental details *Crystal structure Hexagonal* *Space group P63/mmc * *Group No (194)* *At Positions * *2Mo in XY Z* * 1/3 2/31/4*

[Wien] Fwd: Re: Problem with x w2w -so -up (wien2wannier)

I forgot to CC the mailing list on the reply below: On 07/21/2016 09:51 AM, Wen Fong Goh wrote: > Hi Elias, I have tried out the current development version and it > reports no error Good news! > except it asked for case.inwfup and dn, which I assume > can be copied from case.inwf. Yes, if you

[Wien] Fwd: AW: Senior Scientist Stelle

Dear wien2k users, Please find below an announcement for a position of a Senior Scientist at the TU Wien, Austria, in the group of the new Professor Georg Madsen: --- 231.4.2 Eine Stelle für einen Senior Scientist am Institut für

[Wien] Fwd: Ausschreibungstext PHD

Dear WIEN2k users, Please find below an advertisement for a PhD position with the newly appointed Professor Georg Madsen in "Theoretical solid state chemistry" at the TU Vienna. Please direct questions to georg.mad...@ruhr-uni-bochum.de, but apply directly at the address given below. Unfortu

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 an

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

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 pho

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 force convergence in t

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, 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 : > Dear sir > I want to cal

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 ???

[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 p

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

When I have a single unit (smallest with 4 atom) cell then I know for which orbital I have to plot DOSS. But in case of very large system having more than 20 atoms (these may be inequivalent) it is not possible to plot DOSS for all atoms. So we need to identify the positions/number of atoms that c

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

>> To: A Mailing list for WIEN2k users >> Subject: [Wien] Fwd: Thank you Tran two more query for DOSS and band >> >> Thank you very much Prof Tran >> >> I got the point. save_lapw will have important files and will copy them. >> >> I have two more q

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

You have to explain more clearly what is your problem with DOS. On Saturday 2016-04-23 10:45, Dr. K. C. Bhamu wrote: Date: Sat, 23 Apr 2016 10:45:22 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] Fwd: Thank you Tran two

[Wien] Fwd: Thank you Tran two more query for DOSS and band

Thank you very much Prof Tran I got the point. save_lapw will have important files and will copy them. I have two more query. 1. I have a 4x4x2 super cell with 43 equivalent positions. We know doss for all these positions will not be possible so as I know: I have to select the atoms mentioned

[Wien] Fwd: Error in lapwdm in GGA+U approach‏

-- Forwarded message -- From: mitra narimani Date: 2016-04-13 13:02 GMT+04:30 Subject: Fwd: Error in lapwdm in GGA+U approach‏ To: ‫wien@zeus.theochem.tuwien.ac.at‬ -- Forwarded message -- Subject: Error in lapwdm in GGA+U approach‏ To: ‫wien@zeus.theochem.tuwie

[Wien] Fwd: Error in lapwdm in GGA+U approach‏

-- Forwarded message -- From: mitra narimani Date: 2016-04-13 12:54 GMT+04:30 Subject: Fwd: Error in lapwdm in GGA+U approach‏ To: ‫wien@zeus.theochem.tuwien.ac.at‬ Subject: Error in lapwdm in GGA+U approach‏ To: ‫wien@zeus.theochem.tuwien.ac.at‬ and my first case.struct is:

[Wien] Fwd: Error in lapwdm in GGA+U approach‏

Subject: Error in lapwdm in GGA+U approach‏ To: ‫wien@zeus.theochem.tuwien.ac.at‬ Dear Gavin abo Thank you for your reply I run my calculations with version 13.1 of wien2k and RmtKmax= 8.5, Gmax=12.5, k-point=350. Please guid me about any change in files. My case. inso is: WFFIL 4 0 0 llmax,

Re: [Wien] Fwd: Regarding L2main - QTL-B Error

26.03.2016 08:38, vishal jain wrote: During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as mention in WIEN mail list. Elastic calculation for eos and rhomb work properly i found there error during tetra.job. tetra.in1, tetra.in2, tetra

[Wien] Fwd: Regarding L2main - QTL-B Error

-- Forwarded message -- From: vishal jain Date: Mon, Mar 21, 2016 at 11:32 AM Subject: Regarding L2main - QTL-B Error To: A Mailing list for WIEN2k users Dear All During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as

[Wien] Fwd: Regarding L2main - QTL-B Error

-- Forwarded message -- From: vishal jain Date: Mon, Mar 21, 2016 at 11:32 AM Subject: Regarding L2main - QTL-B Error To: A Mailing list for WIEN2k users Dear All During the elastic calculation i found L2main - QTL-B Error. I try to solve the problem by changing E-parameter as

Re: [Wien] Fwd: Error in running volume optimization

Most likely you do not have a complete initialization in this directory. Probably fix: x lstart(if it does not run, you need a case.inst file) x dstart x dstart -up x dstart -dn x dstart -super x dstart -super -up x dstart -super -dn ./optimize.job Am 15.03.2016 um 15:13 schrieb shamik

[Wien] Fwd: Error in running volume optimization

Dear All, Thanks for your response. I am sending the errors in PDF file format. Can you guess anything about the reason of having this error by seeing the file? Thanks in advance. with regards, -- Forwarded message -- From: shamik chakrabarti Date: Tue, Mar 15, 2016 a

Re: [Wien] Fwd: Regarding DFT+U Results

No. Look at the UG. On Thu, 25 Feb 2016, Paresh Chandra Rout wrote: Thank you very much sir . I get the correct result now. I have one more query . Do I have to run  x lapw2 -up -orb -p command line or this is not necessary ? Kind Regards Paresh On Thu, Feb 25, 2016 at 12:48 PM, wrote:

Re: [Wien] Fwd: Regarding DFT+U Results

Thank you very much sir . I get the correct result now. I have one more query . Do I have to run x lapw2 -up -orb -p command line or this is not necessary ? Kind Regards Paresh On Thu, Feb 25, 2016 at 12:48 PM, wrote: > You need -orb with lapw1: > x lapw1 -up -orb -p > x lapw1 -dn -orb -p > su

Re: [Wien] Fwd: Regarding DFT+U Results

You need -orb with lapw1: x lapw1 -up -orb -p x lapw1 -dn -orb -p such that the orbital potential is also included in the Hamiltonian. On Thu, 25 Feb 2016, Paresh Chandra Rout wrote: Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U calculation  similar way  what I had

Re: [Wien] Fwd: Regarding DFT+U Results

Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U calculation similar way what I had done for GGA . The PDOS for GGA are well matching with the pwscf PDOS. But GGA+U PDOS generated in w2k looking strange . Here I am providing the command prompts for GGA+U PDOS calculati

Re: [Wien] Fwd: Regarding DFT+U Results

Nobody can help you with this information. You have to tell us exactly what you have done. List explicitly the commands you have used to get the DOS. Am 25.02.2016 um 06:30 schrieb Paresh Chandra Rout: Dear all, I am facing a problem in GGA+U calculation as I am using it for the first time i

[Wien] Fwd: Regarding DFT+U Results

Dear all, I am facing a problem in GGA+U calculation as I am using it for the first time in w2k . The GGA+U DOS results are seems strange . The results are quite different from the PWSCF DOS while the GGA results are very similar in both PWSCF and W2K calculation. I am not sure whether I have done

[Wien] Fwd: scf2forces

Dear sir, I installed the phonopy package for phonon calculation. I have used the hexagonal ZnO structure for phonon calculation so i make a supercell (2*2*2) and initialize the structure. after initialization it required to find the force on the each atom so used scf2forces but it showing some er

[Wien] Fwd: SPSSM 2016 - July 1st-6th 2016, Nantes, France - Second announcement

Dear WIEN2k users, please find below an annoucement for the SPSSM 2016 conference in Nantes in July. Best regards Florent Message transféré Sujet : SPSSM 2016 - July 1st-6th 2016, Nantes, France - Second announcement Date : Tue, 12 Jan 2016 17:10:08 + De :SPS

Re: [Wien] Fwd:

*Hi Mandeep,* *Have you done the following steps correctly?* *1- Make a super-cell TiC_super.struct file using TiC.struct file.* *2- Removed the initial TiC.struct file and changed the name of the new super-cell file from TiC_super.struct to TiC.struct.* *3- Do the Initialization using the new

[Wien] Fwd:

-- Forwarded message -- From: mandeep hooda Date: Thu, Dec 31, 2015 at 9:51 PM Subject: Problem in running supercell calculations To: wien@zeus.theochem.tuwien.ac.at Dear Wien2k users I have constructed supercell of 2 x 2 x 2 for TiC in the TiC struct

Re: [Wien] Fwd: Strain

>>> 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 Muhammad >>>

Re: [Wien] Fwd: Strain

Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@gmail.com] Gesendet: Freitag, 4. Dezember 2015 15:08 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Fwd

Re: [Wien] Fwd: Strain

.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Freitag, 4. Dezember 2015 15:08 > An: A Mailing list for WIEN2k users > Betreff: Re: [Wien] Fwd: Strain > > I am sorry having no idea about it. Simply I used optimized structure and > increased a by a0*1.00

Re: [Wien] Fwd: Strain

n.ac.at) [wien-bounces@zeus. theochem.tuwien.ac.at(mailto:wien-boun...@zeus.theochem.tuwien.ac.at)] im Auftrag von Muhammad Sajjad [sajja...@gmail.com(mailto:sajja...@gmail.com)] Gesendet: Freitag, 4. Dezember 2015 14:04 An: wien Betreff: [Wien] Fwd: Strain Dear All I got Si structure fro

Re: [Wien] Fwd: Strain

Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@gmail.com] Gesendet: Freitag, 4. Dezember 2015 15:08 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Fwd: Strain I am sorry having no idea about it. Simply I used

Re: [Wien] Fwd: Strain

__ > Von: wien-boun...@zeus.theochem.tuwien.ac.at [ > wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [ > sajja...@gmail.com] > Gesendet: Freitag, 4. Dezember 2015 14:04 > An: wien > Betreff: [Wien] Fwd: Strain > > Dear All > I got Si structure from wien

Re: [Wien] Fwd: Strain

wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [sajja...@gmail.com] Gesendet: Freitag, 4. Dezember 2015 14:04 An: wien Betreff: [Wien] Fwd: Strain Dear All I got Si structure from wien2k examples and after optimization it is SILICON F LATTICE,NONEQUIV

[Wien] Fwd: Strain

Dear All I got Si structure from wien2k examples and after optimization it is SILICON F LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=ang 10.305626 10.305626 10.305626 90.00 90.00 90.00 ATOM 1: X=0.1250 Y=0.1250 Z=0.1250 MULT= 2 ISPLIT= 2

[Wien] Fwd: Convergence and optical properties

-- Forwarded message -- From: Muhammad Sajjad Date: Wed, Oct 14, 2015 at 12:05 PM Subject: Convergence and optical properties To: wien Dear Users Suppose I got a perfect convergence (for bulk) with some k-mesh say 30*30*30 and computed optical properties with k-mesh 90*90*90.

Re: [Wien] Fwd: Problem in Gap

Hi, Send the file case.scf such that we can have a look. F. Tran On Wed, 23 Sep 2015, Marzieh Gh wrote: -- Forwarded message -- From: Marzieh Gh Date: Wed, Sep 23, 2015 at 11:18 AM Subject: Problem in Gap To: wien@zeus.theochem.tuwien.ac.at Dear Prof.Blaha & Tran   I'm

[Wien] Fwd: Problem in Gap

-- Forwarded message -- From: Marzieh Gh Date: Wed, Sep 23, 2015 at 11:18 AM Subject: Problem in Gap To: wien@zeus.theochem.tuwien.ac.at Dear Prof.Blaha & Tran I'm calculating electronic band structure of KTiOPO4 & isostructural crystals by using YSPBE0(with α opt. KTP crysta

[Wien] Fwd: Error in SOC Calculation

-- Forwarded message -- From: Paresh Chandra Rout Date: Thu, Jul 9, 2015 at 2:27 PM Subject: Error in SOC Calculation To: wien@zeus.theochem.tuwien.ac.at Dear all, I am very new to WIEN2k . I was doing a spin-orbit calculation for a transition metal oxide compound. I followed the

Re: [Wien] Fwd: EFG and MM

Did you read page 10 in efg2.pdf? The EFG information is outputted in case.scf0 and case.output2: /The EFG is calculated in the local coordinate system, and it is printed (in case.scf0 and// //case.output2) in this one as well as in its PAS (principal axis system) with respect to// //the loc

[Wien] Fwd: EFG and MM

Dear Users Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in some file? I found VZZ001 is printed in case.scf file like :VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5 I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf but facing som

[Wien] Fwd: non-symmorphic space group and electric field with spin-orbit coupling calculations

Dear Wien2k users, We would like to investigate effect of electric field on spin-orbit coupling in a non-magnetic system within slab geometry. Depending on initial atomic position within unit cell we can obtain after initialization either monoclinic Bravais lattice with symmorphic space group (6 [

Re: [Wien] Fwd: C2/m (#SG 12) space group structure

No, you can forget about this message. It is just some internal information and should remind you that you have a monoclinic structure. Am 13.04.2015 um 16:29 schrieb Daniel Menendez: The unit cell positions were generated correctly applying your suggestion. When I execute "x symmetry" the outpu

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