[Wien] space group of the structure

2017-02-07 Thread shaymlal dayananda
Dear Users and developers Space group of my structure is 38 /C2mm (orthorhombic). But this is not in WIEN2k given space group. So what structure symmetry I should select? Thank you in advance Chami___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Wien2k-parallel calculation

2017-03-01 Thread shaymlal dayananda
st thing to check would likely be: did you add the -p switch to the run[sp]_lapw statement in the optimize.job file that you are using for the calculation? On 2/27/2017 11:08 AM, shaymlal dayananda wrote: > Dear developers > > I am using WIEN2k module which I am using is in a

[Wien] Wien2k-parallel calculation

2017-02-27 Thread shaymlal dayananda
Dear developers I am using WIEN2k module which I am using is in a supercomputer located elseware and I remotely use it. I don't have a way to create my own machine files, instead I use prepared machine files by them. They have linked those scripts to my interface with different options. (such

Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

2017-01-12 Thread shaymlal dayananda
Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at]

[Wien] How to do volume optimization with HUbbard-U+SO+SP

2017-01-12 Thread shaymlal dayananda
Dear Developers and WIEN2k users I am quite new to WIEN2k code even though have tried examples and have some basic idea how to use it. I need your help to solve my problem regarding a Hubbard U calculation. I tried to include hubbard-U correction in the volume optimization of U2Mo, an

[Wien] problem in parallel mode calculation

2017-03-13 Thread shaymlal dayananda
Dear developers and users I was trying to do a volume optimization and scf calculation with spin polarization in parallel mode. But my both the jobs crashes and I got the following error file. However both cases run correctly when parallel mode is removed.

Re: [Wien] Fw: Optical property calculation when spin orbit added

2017-07-13 Thread shaymlal dayananda
the older WIEN2k versions (like 14.1) may have a normalization issue.  Therefore, it is up to you if want to take on the risk and challenges yourself of using an old version instead of using 17.1.  I mentioned before about some of the headaches of trying to maintain an old version of the code

Re: [Wien] Fw: Optical property calculation when spin orbit added

2017-07-06 Thread shaymlal dayananda
x kram -up Hope it helps. Ask me (preferably on my private email) if you also want to check the input files. Karel --- x --- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Tue, 4 Jul 2017, shaymlal daya

Re: [Wien] Fw: Optical property calculation when spin orbit added

2017-07-12 Thread shaymlal dayananda
Dear Dr. Abo And Dr. Bhamu Thank you very much for your comments and advices. I was trying to follow your instructions and waited to see their results before to reply. After some efforts i could get case.vectorsoup, case.vectorsodn files are now in my working directory. But still they are empty.

[Wien] Fw: Optical property calculation when spin orbit added

2017-07-08 Thread shaymlal dayananda
Dear Dr. Abo Thank you very much for your advice. My calculation didn't crash when I change case.inso with NX=0 and deleting NX1.So far I have run : 1. SCF with sp/hubbard-U/SO2. x kgen -so#changed TOT to FERMI in case.in2c 3. x lapw1 -up 4. x lapw1 -dn 5. x lapwso -up 6. x lapw2 -so -fermi -up

[Wien] Optical property calculation when spin orbit added

2017-07-04 Thread shaymlal dayananda
Dear Prof. Blaha and developers. I am using Wien2k 14.1 version. I need to calculate the optical absorption spectrum of a SPIN POLARIZED (sp) system with spin orbital (SO) coupling and  hubbard-U. I finished a SCF calculation with sp,SO, and hubbard U.Now I want to calculate the absorption

[Wien] Fw: Optical property calculation when spin orbit added

2017-07-06 Thread shaymlal dayananda
- dr. Karel Vyborny Fyzikalni ustav AV CR, v.v.i. Cukrovarnicka 10 Praha 6, CZ-16253 tel: +420220318459 On Tue, 4 Jul 2017, shaymlal dayananda wrote: > Dear Prof. Blaha and developers. > > I am using Wien2k 14.1 version. I need to calculate the optical absorption > spectrum of a S

[Wien] question on optical property calculation

2017-09-19 Thread shaymlal dayananda
Dear Wien2k users I am little bit confused with the definition of the calculated optical property components. For instant, Im_epsilon_xx; what is the correct definition of this? Is this the "IM_epsilon along x-direction when the external electric field is parallel to x-direction?" Further, if I

[Wien] Fw: Error in hub-U calculation

2018-06-19 Thread shaymlal dayananda
On Tuesday, June 19, 2018 5:52 PM, shaymlal dayananda wrote: Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission

[Wien] Error in hub-U calculation

2018-06-19 Thread shaymlal dayananda
Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with

[Wien] Error in Hub-U calculation

2018-06-25 Thread shaymlal dayananda
Dear Prof.Blaha This is a reply to my original question https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But I couldn't directly send the reply because it went for moderator approval two times and didn't appear in the mailing list. So I am sending this as a new mail.

[Wien] Error in Hub-U calculation

2018-06-26 Thread shaymlal dayananda
Dear Prof. Blaha Thank you for your reply, I tried your instructions, but I am afraid that I am still getting the same error. This is what I did1. I copied case.energyup/dn as case.energyup_1/dn_12 copied case.dmatup_old and case.dmatup_old to case.dmatup and case.dmatup3. removed  *.bro*  (

Re: [Wien] Error in Hub-U calculation

2018-06-26 Thread shaymlal dayananda
Dear William It is a error (messed up with another case.dayfile ) in the mail when I copy the day file to the mail, other than that , the problem and the errors are the same. Thank youDaya ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] error in hub-U

2018-06-19 Thread shaymlal dayananda
Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am trying to do some test cases. Unfortunately our computer supporters could not make the job submission script with interface, so I do it manually. I tested the scf calculation with

Re: [Wien] error in hub-U

2018-06-21 Thread shaymlal dayananda
orrtl errors [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17585.html ]? Kind Regards, Gavin On 6/19/2018 11:15 PM, shaymlal dayananda wrote: Dear developers and users We have recently got installed WIEN2k 17.1 and it uses slurm job submission manager. I am try

[Wien] Error in Hub-U calculation

2018-08-07 Thread shaymlal dayananda
On Tuesday, August 7, 2018 12:41 PM, shaymlal dayananda wrote: Dear Developers and users I am in a trouble that I could not recover my problem yet. I tried  all of your suggestions. I am summarizing them below. 1. I finished runsp_lapw  -NI -p -ec 0.0001 correctly and saved the files

[Wien] Dielectric Constant

2018-06-29 Thread shaymlal dayananda
Dear Developers and users I am interested in calculating dielectric constant of several higher oxides. Can I know which component of dielectric constant (electronic or ionic or total) can be calculated by using WIEN2k.? Also when will you release the new version of WIEN2k? Thank you Daya

[Wien] question about submitting job to the queue

2018-10-17 Thread shaymlal dayananda
Dear developers and users I have a problem regarding the job script used to send the calculation to the queuing system. I know that the formal job script for SRUM system is similar to the one provided in the link here.  http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html However the job

Re: [Wien] creating a supercell

2018-10-19 Thread shaymlal dayananda
Dear Prof. L. Marks Thank you again. I will go through this. Daya On Friday, October 19, 2018 2:53 PM, Laurence Marks wrote: I will recommend https://doi.org/10.1016/j.surfrep.2018.08.001 . For oxides it is not so easy! On Fri, Oct 19, 2018 at 3:36 PM shaymlal dayananda wrote: Dear

[Wien] creating a supercell

2018-10-19 Thread shaymlal dayananda
Dear developers and users I need to generate a supercell for a CYZ structure for workfunction calculation with WIEN2k 18.2.However "supercell" program in Wien2k does not support this group. Hence I found two other methods to create the supercell. one method is VESTA. My structure has a=4.12 ,b=

Re: [Wien] creating a supercell

2018-10-19 Thread shaymlal dayananda
18 at 3:22 PM shaymlal dayananda wrote: Dear developers and users I need to generate a supercell for a CYZ structure for workfunction calculation with WIEN2k 18.2.However "supercell" program in Wien2k does not support this group. Hence I found two other methods to create the supercell.

Re: [Wien] Qestion about DOS results

2018-12-11 Thread shaymlal dayananda
: Re: [Wien] Qestion about DOS results > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda: :MMI001: in 1=-0.00322 :MMI002: in 2= 0.71935 :MMI003: in 3=-0.00020 NM ... 10.12.2018 10:43, Peter Blaha wrote: > I don't know the details, but for me it seems very unlikely, that the > calculations a

[Wien] Qestion about DOS results

2018-12-11 Thread shaymlal dayananda
Dear all Sorry, my reply to the original mail chain is waiting for the moderator approval! So I am sending this as a new email. I have actually considered hubard-U (4.5 eV is included) and spin orbital coupling also added. My

Re: [Wien] GLLB-SC potential

2018-12-07 Thread shaymlal dayananda
Dear Dr. Tran or any developer/user I am trying to learn GLLB calculation. So far I have doe only PBE/PBESol/LDA calculations only. I followed the user guide (18.2 version) "4.5.11 GLLB-SC method" section. I followed the following steps with TiC structure. 1. After creating the structure, I

Re: [Wien] GLLB-SC potential

2018-12-09 Thread shaymlal dayananda
Dear Dr. Tran and Dr. G.Abo Thank you for your reply. I noticed in :log that it has already completed with  "Sat Dec  8 19:20:32 EST 2018> (x) lapw2 -all .5671450153 .5672550153" Thank you Shyam On Sunday, December 9, 2018 9:45 AM, Gavin Abo wrote: FYI, that error is probably

Re: [Wien] Qestion about DOS results

2018-12-09 Thread shaymlal dayananda
, not atom 1 ?? Did you apply U for atoms 2 ??? Please try the NiO example from the workshop exercises to understand how to run GGA+U calculations. Am 09.12.2018 um 13:36 schrieb shaymlal dayananda: > Dear developers and users > > I calculated the DOS for my system including spin polarization

Re: [Wien] Qestion about DOS results

2018-12-09 Thread shaymlal dayananda
: What is the magnetic state that you obtained at the end of the calculation? Is it really FM? What are the values of the magnetic moments (:MMI in case.scf)? On Sunday 2018-12-09 13:36, shaymlal dayananda wrote: >Date: Sun, 9 Dec 2018 13:36:09 >From: shaymlal dayananda >Reply-To: A Mail

Re: [Wien] GLLB-SC potential

2018-12-08 Thread shaymlal dayananda
is useless because the discontinuity is zero. F. Tran On Friday 2018-12-07 22:14, shaymlal dayananda wrote: >Date: Fri, 7 Dec 2018 22:14:39 >From: shaymlal dayananda >Reply-To: A Mailing list for WIEN2k users >To: A Mailing list for WIEN2k users >Subject: Re: [Wien] GLLB-SC pote

[Wien] Qestion about DOS results

2018-12-09 Thread shaymlal dayananda
Dear developers and users I calculated the DOS for my system including spin polarization, hubbard U and SOC. I expected to have a difference between the spin-UP-DOS and spin-DN-DOS ( in literature they have a difference). But as in the attached picture I am getting both are almost the same. Can

Re: [Wien] GLLB-SC potential

2018-12-09 Thread shaymlal dayananda
values included? Can I do this manually by shifting the conduction band minimum obtained from PBE calculation by a value of delta_x ? Thank you Shyam On Sunday, December 9, 2018 6:21 AM, shaymlal dayananda wrote: Dear Dr. Tran Thank you very much. I got it. On Saturday