Re: [Wien] Optic

A previous post said there is simple mathematics in: Optical Properties of Solids, Mark Fox [1,2] Some other references that might be of interest: Solid State Physics, Part II: Optical Properties of Solids, Mildred S. Dresselhaus, MIT Class Notes [3] Optical Properties of Solids,

Re: [Wien] Optic

I can very much recommend the transparencies from X. Rocquefelte about optics at the last wien2k workshop. It explains beautifully the physics of the real and imaginary part of epsilon (or related quantities) in relation to various "color"-phenomena. Am 07.05.2019 um 01:50 schrieb delamora:

[Wien] Optic

Dear WIEN2k community; I am trying to learn about the optical properties that can be calculated, I have the papers of Claudia Ambrosch-Draxl (usersguide), but they are quite complicated. Is there a text where one can learn about this subject without too many equations? Cheers Pablo

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

Dear Prof. Blaha and Gavin Abo Thank you for all your help. The XMCD option is now working without problems for Fe_bcc and Fe3O4. However, it seems to me that there is a small error in the procedure of the user's guide to obtain the XMCD spectrum. In order to get the correct XMCD spectrum, it is

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

I could finally make the XMCD option working again. Several small errors were fixed in a preliminary way, because of a partial (incomplete) HELO implementation. HELOs are still not supported for XMCD. Cells with more than one atom should work now (I guess they never worked ??). However, I

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

Yes, I tried with bcc-Fe and I didn't have any problem. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s) 03:34, Peter Blaha (pbl...@theochem.tuwien.ac.at) escribió: > > Did you try bccFe ?? This runs for me (and I would like to get a hint if > the problem comes from

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

Yes, the problem seems to come from more atoms/cell. I haven't had a chance to look further into it.  However, the top part of Fe3O4.vspup looks like this: TOTAL SPHERICAL POTENTIAL IN MT SPHERES   4.ITERATION NORM:  V*R    ATOMNUMBER =  1    NUMBER OF LM  1    VLM(R) FOR L 

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

Did you try bccFe ?? This runs for me (and I would like to get a hint if the problem comes from more atoms/cell or if your optics is not updated properly) On 06/27/2018 08:07 AM, Jose Maria Castillo wrote: Dear Prof. Blaha, Thank you for your answer. Yes, I used the patch that is in the

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

Dear Prof. Blaha, Thank you for your answer. Yes, I used the patch that is in the following post: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17555.html but I got the error that I mentioned. Best regards, José María Castillo Robles El mié., 27 de jun. de 2018 a la(s)

Re: [Wien] Optic program error for XMCD calculation of Fe3O4

Did you search the mailinglist for recent threads about xmcd ? There was a patch for a severe bug mentioned just a few weeks ago. Regards Am 27.06.2018 um 07:11 schrieb Jose Maria Castillo: Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra

[Wien] Optic program error for XMCD calculation of Fe3O4

Dear Prof. Blaha and Wien2k users, I am using WIEN2k version WIEN2k_17.1 for calculating XMCD spectra of Fe3O4 at the L23 edge for Fe. First, I did a spin polarized calculation using: init_lapw (using default settings) runsp_lapw -ec 0.0001 and then a calculation including spin orbit coupling.

Re: [Wien] OPTIC-HFSOC

t for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> Subject: [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/

[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] Optic calculation in paralel mode

In a terminal, enter the command: which optic It should point to $WIENROOT/optic. It may be that another program on your system also has a program called optic, and you may have your system configured to use it instead. A google of optic.F90 [ http://lmgtfy.com/?q=optic.F90 ] indicates that

[Wien] Optic calculation in paralel mode

Dear wien2k user I am running optic calculation in paralel mode using lastest version of Wien2k namely wien2k 16.1 version. do nothing but run paralel mode optic calculation gives me error message you can see it below running OPTIC in parallel mode [1] 28950 At line 140 of file optic.F90 (unit =

Re: [Wien] Optic with and without SO

Hi.how to do optic with soc for no-magnetic compound?i tried  with these steps (shown bellow) but epsillon2 has values larger by a factor of 2, compared with those obtained without soc effect. the steps are:* run_lapw + save_lapw *initso_lapw + run_lapw -so* x kgen, x lapw1, x lapwso* x lapw2

Re: [Wien] Optic with and without SO

1-For the 1st case (without SO): i did a usual mbj calculations for a no-magnetic compound: - for the band structure the last valence band is indexed: 86 (which is logical with the number of valence electrons=172).- for epsillon2 the max is around 4.52-For the 2nd case (with SO): i did mbj

Re: [Wien] Optic with and without SO

Could you give more details ... for instance the sequence of calculations you did to obtain epsilon2 in both cases. Le 13/01/2017 à 20:24, Nacir GUECHI a écrit : Thanks for your response. The calculation was done without SP in the 2 cases.

Re: [Wien] Optic with and without SO

Thanks for your response. The calculation was done without SP in the 2 cases.  ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études

Re: [Wien] Optic with and without SO

I imagine that you have done a spin-polarized calculations. If so, you must sum the spin-up and spin-down contributions when you are doing the epsilon2 spectrum without SO. Cheers Xavier Le 13/01/2017 à 19:06, Nacir GUECHI a écrit : Dear Professor Peter Blaha and Wien2k users. I calculated

[Wien] Optic with and without SO

Dear Professor Peter Blaha and Wien2k users. I calculated the optical properties of a compound without SO effect then I recalculated it with SO effect. I found that the intensity of peaks in the epsillon2 spectrum of the case with SO is practically double than that of the case without So. My

Re: [Wien] Optic error

I cannot reproduce the problem. With my optic it runs smoothly and shows "normal" kmin,kmax -12 -12 -22 12 12 22 Ypu should upgrade to wien2k_16 On 12/28/2016 11:54 AM, GOUTAM KUMAR GUPTA wrote: I am using WIEN2k_13. On Wed, Dec 28, 2016

Re: [Wien] Optic error

I am using WIEN2k_13. On Wed, Dec 28, 2016 at 3:30 PM, Peter Blaha wrote: > Is this with WIEN2k_13 or WIEN2k_16 ?? > > If it is WIEN2k_16, I'd need your struct file (sent to my private email). > > Regards > > > On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote: >

Re: [Wien] Optic error

Is this with WIEN2k_13 or WIEN2k_16 ?? If it is WIEN2k_16, I'd need your struct file (sent to my private email). Regards On 12/27/2016 02:46 PM, GOUTAM KUMAR GUPTA wrote: Dear all I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization and scf run. Now in property

[Wien] Optic error

Dear all I am trying to simulate Cu2ZnSnS4 structure. I have done the initialization and scf run. Now in property calculation i calculated the DOS. However during optical property calculation i am getting error of "Cannot allocate array - overflow on array size calculation". I have used K points

Re: [Wien] optic (transitions)

-- Původní zpráva -- Od: emami seyyed amir abbas <a.a.em...@birjand.ac.ir> Komu: wien@zeus.theochem.tuwien.ac.at Datum: 15. 10. 2016 11:18:32 Předmět: [Wien] optic (transitions) " Dear users I obtained dielectric function curve (both real and imaginary). There are

[Wien] optic (transitions)

Dear users I obtained dielectric function curve (both real and imaginary). There are some peaks in imaginary part of dielectric function which correspond to transition on its band structure. How can i specify which transition in bands correspond to those peaks? Thanks in advance.

Re: [Wien] optic-tetra value

It will not matter too much, but in principle for metals and half-metals 101 is more "save", because with the Blöchl-correction "negative occupation numbers" could occur, leading to a "negative eps-2". On 06/22/2016 12:34 PM, emami seyyed amir abbas wrote: Dear users. I am trying to obtain

[Wien] optic-tetra value

Dear users. I am trying to obtain optical properties of a half-metal compound. As i know for metallic systems we should put tetra/with value=101. But in half-metal systems one spin channel has metallic behavior and other has insulator or semiconductor behavior. Accordingly, which value

Re: [Wien] optic program crashed

Sorry to interrupt you again. I got my scratch DIR. I will try by tomorrow and then report it back with new updates. Thank you very much. Bhamu On Sat, Feb 20, 2016 at 12:13 AM, Dr. K. C. Bhamu wrote: > Plz see my updates on optic: > >> ssh: connect to host nid01855 port

Re: [Wien] optic program crashed

Plz see my updates on optic: > ssh: connect to host nid01855 port 204: Connection refused^M >>> this > error is removed now. > [1] + Exit 255 ( $remote $machine[$p] "cd $PWD;$t > $taskset0 $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p]" ) >> > .timeop_$loop > *** OPTIC

Re: [Wien] optic program crashed

On 02/18/2016 04:31 PM, Dr. K. C. Bhamu wrote: > [1] 1371 > ssh: connect to host nid01855 port 204: Connection refused^M This is the relevant message, I think. Two guesses what could be happening: 1. You have not set up the passwordless ssh login that k-parallel Wien2k requires (try the

[Wien] optic program crashed

Dear Users and developers I ran my job via slurm job file on a remote server (2 nodes/64 cores) everything went fine upto DOSS but when I ran "x optic -p" through job file the below mentioned message occurred: [1] 1371 ssh: connect to host nid01855 port 204: Connection refused^M [1] + Exit 255

Re: [Wien] Optic

g list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Sent: Friday, September 18, 2015 6:56 PM Subject: Re: [Wien] Optic -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/15/2015 08:36 PM, Lawal Mohammed wrote: > I understand that in gga/lda the Kohn-Sham eigenstates are regard

Re: [Wien] Optic

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 09/15/2015 08:36 PM, Lawal Mohammed wrote: > I understand that in gga/lda the Kohn-Sham eigenstates are regarded > as excited only when the scissors operator is non zero, is this > correct? If yes then how valid is optical calculation when the >

[Wien] Optic

Dear Developers and Users, I need some guidance. I understand that in gga/lda the Kohn-Sham eigenstates are regarded as excited only when the scissors operator is non zero, is this correct? If yes then how valid is optical calculation when the scissors operator is set to zero? If no then what

Re: [Wien] optic with hf

Adding -hf switch to joint did the trick, works like a charm now. Thank you Pavel -- Původní zpráva -- Od: t...@theochem.tuwien.ac.at Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Datum: 15. 6. 2015 21:47:49 Předmět: Re: [Wien] optic with hf Hi, You need

[Wien] optic with hf

Dear Wien2k mailing list, what is the needed procedure to run optic after hybrid calculation? I've tried: x lapw2 -hf -fermi x optic -hf after  run_lapw -hf -p succesfully finished (calculated :GAP value is looking good, when compared to plain PBE), however the dielectric function does not

Re: [Wien] optic with hf

Hi, You need -hf for joint as well: x joint -hf F. Tran On Mon, 15 Jun 2015, pavel.ondra...@email.cz wrote: Dear Wien2k mailing list, what is the needed procedure to run optic after hybrid calculation? I've tried: x lapw2 -hf -fermi x optic -hf after  run_lapw -hf -p succesfully finished

[Wien] Optic - brunching ratio

Dear Prof. Blaha and WIEN2K users, I am calculating XMCD spectra for 3d transition metal elements Using Wien2k ver 13.0. While calculating the xmcd signal for Fe and Mn, I used the Lorentzian broadening parameters to match the experimental L23 brunching ratios. So in

[Wien] Optic within GGA for correlated electron systems

Dear Prof. Blaha and Users for calculations of optic properties (page 157 of UG), in the metalic system we should put TETRA = 101. As you know GGA functional fails to find a gap for correlated electron systems and it predics a metallic behavior. My question is, should we put TETRA = 101 for

Re: [Wien] optic sum rules

kpoints, your means is in the  BZ or IBZ? Best Regards Ali From: Rocquefelte xavier.rocquefe...@cnrs-imn.fr To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Monday, September 30, 2013 6:43 PM Subject: Re: [Wien] optic sum rules

Re: [Wien] optic sum rules

On 10/01/2013 11:24 AM, ali ghafari wrote: Actually, I have repeated the calculations again. I see the spectra are almost same for 2000 and 3000 kpoints but still there is a significant change in the spectra for 9 kpoints. As Xavier indicated in his PS, it almost certainly means that

[Wien] optic sum rules

Dear Prof. Blaha I have calculated the optical properties of TiSe2 by MBJ potential with 6000, 5 and 9 kpoints which generated after scf by x kgen as discussed in the UG. As discussed in the paper of Prof. Claudia Draxl (computer physics comm. 175, 1-14 (2006)) the sum rule 1 and 2

Re: [Wien] optic sum rules

There is definitely no need to go to such a high number of k-points. In the paper of Claudia, they were looking at metallic compounds, for which we need to have a very dense k-mesh (for the intraband transitions). In your case you expect a semiconductor and thus you will have only interband

Re: [Wien] OPTIC error

Dear Prof Blaha, Thank you very much for your reply and debugging the problem in this case. As you rightly suggested, I made the changes in the files sph-UPcor.frc and mmatcv.f. And compiled the whole package with an extra -C tag. It showed there were a problem in creating

[Wien] OPTIC error

Dear Prof Blaha WIEN2k Users, I was doing XMCD calculation using OPTIC in Wien12.1. So for that I made a small test system and carried out calculation. Which ran successfully. But when I chose a bigger system, it fails. I used the same job file, same case.inop.

[Wien] OPTIC error

I don't know where the problem is. I never ran anything else than the test example (bcc Fe). If you send me your struct file to my private email (if necessary with some magnetic information (FM,AFM) I'm willing to look into the problem. Regards On 03/20/2013 10:34 AM, prasenjit roy wrote:

[Wien] OPTIC ERROR

Dear Prof Blaha and WIEN2k users, During OPTIC run I am having problem. I could not understand the source of it from userguide and also the previous mailing list so I decided to put it in mailing list. Hopefully you can help me solving this. I want to

[Wien] Optic and local orbital

Dear Wien users, I'm trying to calculate the optical properties with spin polarization and with introducing the local orbital. The run has just finished without any problems for all the steps but the output case.mat_diag has NaN column values for all energies. I was changed the emin and emax