[Wien] error in x optic -so

2014-12-27 Thread mitra narimani
/usr/local/codes/v13.1/opticcpara -c -so optic.def failed ,Thank you Mitra Narimani ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com

[Wien] (no subject)

2015-11-23 Thread mitra narimani
I used number 2 for line switch, the problem of my band structure is that in line 0 1 0.2 # jatom, jtype, size of heavier plotting when I change the jatom or jtype or size of heavior plotting, my band structure doesnt have any change and remain same as defult and s, p, d, f characters not be

[Wien] band structure of supercell

2015-11-23 Thread mitra narimani
I used number 2 for line switch, the problem of my band structure is that in line 0 1 0.2 # jatom, jtype, size of heavier plotting when I change the jatom or jtype or size of heavior plotting, my band structure doesnt have any change and remain same as defult and s, p, d, f characters not be

[Wien] band structure of supercell

2015-11-25 Thread mitra narimani
Hi dear Belaha I carried out anything that you and your coworkers said but I didnt reach to any conclusion aboat my problem, I work with wien2k version 13.1. Is maybe this problem from this version of wien2k? I used number 2 for line switch, the problem of my band structure is that in line 0 1

[Wien] band structure

2015-11-21 Thread mitra narimani
Hi dear all I want to calculate the electronic properties of Np0.03Sc0.97PdBi compound by GGA+SO, so I made a supercell 2x2x2 and substitute one of Sc atom by Np, for band structur calculation dont have problem, but when I want to characterize the s, p, d and f orbitals on band structure, the

[Wien] band structure

2015-11-21 Thread mitra narimani
Hi yes, I change the first character corresponding to different atoms and second corresponding to the s, p, d and f orbitals and change the size of heavier plotting but the band structure is the same as before and defult of wien. Note, my supercell has 96 atoms and calculations are carried out by

Re: [Wien] band structure

2015-11-22 Thread mitra narimani
I have tried the simple systems and nanolayers, and I calculated the band structure of them but I have never run to this problem. please help me Best regard. 2015-11-22 12:53 GMT+03:30 mitra narimani <m.nariman...@gmail.com>: > yes I run x lapw2 -p -c -so -band -qtl, run of each step g

Re: [Wien] band structure

2015-11-22 Thread mitra narimani
yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time for example x lapw1 -up ... and x lapwso ... while DOS of this calculation is carried out very well and the s, p, d and f characters are determined very well. 2015-11-21 23:29 GMT+03:30 mitra narimani <m.nariman...@gmail.

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

2016-04-13 Thread mitra narimani
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

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

2016-04-13 Thread mitra narimani
-- Forwarded message -- From: mitra narimani <m.nariman...@gmail.com> 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.

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

2016-04-13 Thread mitra narimani
-- Forwarded message -- From: mitra narimani <m.nariman...@gmail.com> 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 app

[Wien] Error in LAPWdm

2016-03-22 Thread mitra narimani
Hi dear all, I have a problem about my case in GGA+U calculations. My case is Np0.03Sc0.97PdBi and I made a supercell for this case.These calculations is in presence of spin-orbit interaction. I had an Error in lapwdm in first sycle of my calculations. I referenced to this link in mailinglist : "

[Wien] please help about error in lapwdm in GGA+U approach‏

2016-04-02 Thread mitra narimani
Hi dear wien users When I run my calculations in GGA+U approach, I contact to a problem in first sycle of my run: error in lapwdm my calculations are in presence of spin orbit interaction and my case is Np0.03Sc0.97PdBi. I send this email for the second time, please help and guide me to solve this

[Wien] error in LAPWdm in GGA+U approach

2016-04-18 Thread mitra narimani
Hi dear Gavin abo I sent for you 3 email including case.inso and case.struct and version of wien which I run with, but you did not any reply. please help and guid me about this error ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] error in mBJ

2018-09-09 Thread mitra narimani
Hello dear users I have a problem about mBJ running of monolayer quantum well. I relax my structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore

[Wien] (no subject)

2018-09-10 Thread mitra narimani
I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] error in mBJ

2018-09-10 Thread mitra narimani
I relaxed my structure within GGA and then run it by the GGA. When I run mBJ on GGA runining, these errors occur. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] error in mBJ

2018-09-10 Thread mitra narimani
Thank you for your response. But I have some questions? you say that the mBJ is not technologically appropriate for monolayers or nanolayers with vacuum. Are the results of mBJ for these cases unreliable? If we remove case.in0_grr and correct the value in case.grr, are the results unreliable

[Wien] Carrier concentration in BoltzTrap

2019-07-22 Thread mitra narimani
Hello dear Wien2k users I want obtain the changes of Seebeck coefficient versus temperature in the special carrier concentration. Does anybody know how to get the carrier concentration (n or p) in cm-3 for the strucure and what changes must be done in case. intranse for this purpose. please help

[Wien] Error bar in band structure

2019-10-25 Thread mitra narimani
Hello wien users I have a question about the error bar in the band structure of monolayers? How we can calculate the error bar in band structure? Is there a file in scf running showing the error bars in band structure? How we can evaluate the possible systematical/statistical error for the DFT

[Wien] Error bar and systematic and statistical error

2019-11-04 Thread mitra narimani
Hello wien users I have a question about the error bar in the band structure of monolayers? How we can calculate the error bar in band structure? How can we calculate the possible systematical/statistical error for the DFT simulations. My calculations are based on DFT by wien2k within only GGA

Re: [Wien] Error bar and systematic and statistical error

2019-11-05 Thread mitra narimani
Thank you for your response but I mentioned that I don't have any experimental results to compare with. Do you mean I must also do my calculations within LDA and compare the results with our previous results? On Mon, Nov 4, 2019, 19:23 mitra narimani wrote: > Hello wien users >