[Wien] no effect of an external electric field on the splitting in graphene

of the external electric field suitable for monoatomic slab structures including spin-orbit coupling interaction? Many thanks, Martin Gmitra -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080903/4928e6fb

[Wien] no effect of an external electric field on the splitting in graphene

, ESEPERMIN, ESEPER0 TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 20.00 GMAX ** I think that the local symmetry we have used is OK. What do you think? Best, Martin Gmitra Most likely this is a symmetry problem. One

[Wien] inversion symmetry in the slab

Hi Oleg, I would move an atom at one of your surfaces in direction perpendicular to the surface (I guess you need inversion asymmetry perpendicular to the surface). Generate symmetries and input density (init_lapw) and before starting the SCF calculations move the corresponding atom back to its

[Wien] A question about unit of electric field in in0

by the external potential of 100mRy in your PRB 63, 165205 (2001)? With the best regards, Martin Gmitra wien%40zeus.theochem.tuwien.ac.at?Subject=%5BWien%5D%20A%20question%20about%20unit%20of%20electric%20field%20in%20in0In-Reply-To=1211472633.9101.48.camel%40zhao *Fri May 23 08:29:30 CEST 2008

[Wien] One more question to the previous mailing list hint: A question about unit of electric field in in0

c is the lattice constant along z-direction) ? Does it not mean that in your previous discussion from May 23, 2008, please see below, the values of the electric field is two times the 173 kV/mm and not four times? With the best regards, Martin Gmitra Fri May 23 08:29:30 CEST 2008 You must

[Wien] density matrix normalization - expectation spin value

Dear Wien2k users, We are interested in calculation of expectation value of spin for a state |n,k, where n is the band index and k is the wave vector. For this purpose we have slightly modified lapwdm program. The problem we are encountering is that the expectation value of z-component of Pauli

[Wien] density matrix normalization - expectation spin value

Hi Robert, Is there a way to include this somehow? Thanks, Martin On Thu, Feb 4, 2010 at 9:44 AM, Robert Laskowski rolask at theochem.tuwien.ac.at wrote: Hi, you are missing interstitial contribution. regards On Thursday 04 February 2010 09:36:53 Martin Gmitra wrote: Dear Wien2k users

[Wien] graphene

Hi Zahra, The following structure file worked fine for me with a zero gap up to the numerical precision of 1 micro eV having 33x33 K-points in the irreducible wedge. Martin graphene H

[Wien] graphene

results as I got with running the Siesta which worked with psodo potential. thanks again From: Martin Gmitra martin.gmitra at gmail.com To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tue, June 28, 2011 9:57:12 AM Subject: Re

[Wien] Perdew Zunger :: self-interaction correction for band gap improvement?

? Best regards, Martin Gmitra

[Wien] run_bandplothf problem crash for HF

,'case.klist_rfbz' ,'unknown','formatted',0 Best regards, Martin Gmitra Uni Regensburg ___ 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] MPI setup on a multicore maschine

and export TASKSET=no export USE_REMOTE=0 export MPI_REMOTE=0 export WIEN_GRANULARITY=1 export WIEN_MPIRUN=mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_ Do you have any idea while lapw1 does not start? Many thanks in advance, Martin Gmitra Uni Regensburg

Re: [Wien] MPI setup on a multicore maschine

] /= $granularity if ($weigh[$i] == 0 ) then @ weigh[$i] ++ # oops, we divided by too big a number endif @ sumn += $weigh[$i] @ i ++ end Thanks in advance for any suggestion, Martin Gmitra Uni Regensburg On Wed, Oct 23, 2013 at 7:51 AM, Peter Blaha pbl

[Wien] Exchange-correlation energy

). Thanks in advance for help. Martin Gmitra Uni Regensburg ___ 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@zeus.theochem.tuwien.ac.at

[Wien] convergence problem :: runsp_c_lapw

the calculations with version 12.1. The runsp_c_lapw script has been updated (debugged) in version 13.1 but SCF diverges in my cases (thin and thicker films). Does anybody experience similar problem? Best regards, Martin Gmitra Uni Regensburg ___ Wien mailing list

[Wien] QTL bands structure with SOC :: lost orbital character

orbital character? I am attaching plot of the valence bands. Best regards, Martin Gmitra Uni Regensburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

[Wien] How to subtract a particular orbital character from a valence electronic density?

files or can you provide another solution or hint how to start? Best regards, Martin Gmitra Uni Regensburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

Re: [Wien] How to subtract a particular orbital character from a valence electronic density?

), it will not work at all for delocalized densities of eg. 4s character, Therefore my doubts that such a plot will really give you an interpretable information. Hybridization is found from partial charges, eg. from partial DOS or directly from case.scf2. Am 21.07.2014 15:40, schrieb Martin Gmitra

[Wien] mBJ usability and relevance for semiconductor/metal heterostructures?

consider a bulk semiconductor value for the c? What consider for the c in case of a slab ( .../SC/M/vacuum/...)? Best regards, Martin Gmitra Uni Regensburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman

[Wien] why hexagonal goes to monoclinic C-base or triclinic within initialization?

an idea why Wien2k does not treat the system as hexagonal? Best regards, Martin Gmitra, Uni Regensburg H LATTICE,NONEQUIV. ATOMS 9 MODE OF CALC=RELA unit= 18.064563 18.064563 37.794523 90.00 90.00120.00 ATOM 1: X=0.11107924 Y=0.22215827 Z=0.24924470 MULT= 3

[Wien] Is it possible artificially shift Fermi level for optical calculations?

Dear Wien2k users, I am dealing with a slab system having a significant dipole moment. Therefore, there is a Fermi level offset. I would like to calculate optical properties of the system while I need to artificially shift Fermi level. Do you have an idea how to do that? Best regards, Martin

Re: [Wien] Is it possible artificially shift Fermi level for optical calculations?

shifting of the Fermi level. The Fermi level in fact determines which transitions from occupied to unoccupied states take place. Best regards, Martin Gmitra On Tue, Nov 11, 2014 at 9:48 AM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I'm not sure I understand. How should EF affect your

[Wien] how to increase precision of calculations?

behavior as close as possible to the Gamma point is desired result). I would like to add that increasing k-mesh density does not affect the results as well as increasing IFFT factor or reducing RMTs. Do you have any suggestions? Best regards, Martin Gmitra Uni Regensburg

Re: [Wien] how to increase precision of calculations?

calculations playing around with the input parameters and none of the changes have brought desired healing of the step close to 0.003. I am attaching plots to the attachment. If there are any hints, please let me know. Best regards, Martin Gmitra Uni Regensburg On Sun, Nov 30, 2014 at 12:02 AM, t

Re: [Wien] how to increase precision of calculations?

not fully converged usually. Going up to RKmax=10 makes sense. It's difficult to say for the step at 0.003. Maybe the k-mesh is still not dense enough. An increase of GMAX (12 - 18) in case.in2 is worth to try. F. Tran On Sat, 29 Nov 2014, Martin Gmitra wrote: Dear Wien2k users, We

Re: [Wien] how to increase precision of calculations?

-points with full accuracy; or at least modify lapw1/lapwso and set the input 0.333 to 1/3 internally .. On 12/02/2014 08:22 AM, Martin Gmitra wrote: Dear Stefaan, Yes, I have increased the Emax parameter to 18 Ry, see blue curve in right plot. Indeed, it is one of the most important

Re: [Wien] how to increase precision of calculations?

not heal the non-smooth behavior. Any suggestions? Thanks in advance, Martin On Wed, Dec 3, 2014 at 12:04 PM, Martin Gmitra martin.gmi...@gmail.com wrote: Dear Peter, Thank you for your effort. I have modified lapwso and lapw1 so that 1/3 and 2/3 are entered in machine precision. The non

[Wien] mBJ + SOC :: spin-orbit splitting reduction

Wien2k and VASP. Could you please provide information whether both the implementations provide the same spin-orbit splittings of Gamma_{15} states? In case they are the same, which part of the Becke-Johnson approach can be responsible for such a reduction? Best regards, Martin Gmitra Uni

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Dear Peter, Thanks for your answer. Could you please give me a starting hint how to couple mBJ with PBE correlation instead LDA (I do not see any flag, needed code modification)? Best regards, Martin Gmitra Uni Regensburg On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Hi, Sorry

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Yes, I'm using recent v14.2. On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Are you using a wien2k version which is recent enough to allow keywords (instead of numbers) in case.in0? On Fri, 6 Feb 2015, Martin Gmitra wrote: Dear Peter, Thanks for your answer

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Did you mean? TOT EX_LDA EC_PBE VX_MBJ VC_PBE What does it mean if one takes ? TOT EX_PBE EC_PBE VX_MBJ VC_PBE Thanks, Martin On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra martin.gmi...@gmail.com wrote: Yes, I'm using recent v14.2. On 2/6/15, t...@theochem.tuwien.ac.at t

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

on local rotation matrices? Some outputs from symmetry analysis are below. Best regards, Martin Gmitra Uni Regensburg FIRST CASE: PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE

[Wien] why LAPW2 does not need case.vectorsodn file?

do not need information from the case.vectorsodn? Thanks in advance for replay, Martin Gmitra Uni Regensburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http

Re: [Wien] why LAPW2 does not need case.vectorsodn file?

steps: x lapw2 -up -c -so = lapw2 reads case.vectorsoup x lapw2 -dn -c -so = lapw2 reads case.vectorsodn (as unit 10 in dnlapw2.def) On 5/8/2015 8:08 AM, Martin Gmitra wrote: Dear Wien2k users, I am just perhaps coming with a primitive question. I had a look into the code for lapw2 and I can

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

Thank you very much for your advice! I have changed the parameter LMAX2 to 12 (before was 5) in modules.F which leads to improvement in three orders: = 0.2267 compared to the previous value of 0.90071859 More hints are very welcome. Best regards, Martin

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

anism (which is proportional to 1 - ). Another observation is that heavier the element (in the structure) the larger discrepancy from = 1 is observed. Best, Martin Gmitra ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.a

[Wien] state normalization problem violates correct spin expectation value :: modified w2w code

ave any hints what could be missing to get perfectly normalized state? Best regards, Martin Gmitra Uni Regensburg ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

[Wien] incorrect band splitting when RLO added for a system with spatial inversion

es similar results. For intallation -- I had to patch the siteconfig script commenting line 148 if("$test" != "/") goto iloop otherwise it runs into the infinite iloop if the FFTWl_LIBS are not set up. Best regards, Martin Gmitra Uni Regensburg __

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

in the figure. Could you comment please what is the good criteria to decide whether the leakage is small or not? I would be very glad you could comment on the RLO effect to the band inversion and give your statement which calculations are more correct? Best regards, Martin Gmitra Uni Regensburg

Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion

for 6P. There is still a difference of about 0.1 eV. What do you think about the observed differences? Do you think is there a sense to increase the Emax even more? (How to get even more bands without increasing Rkmax?) Best regards, Martin Gmitra Uni Regensburg