[Wien] no effect of an external electric field on the splitting in graphene
Dear Wien2k users, We are running Wien2k 08.2 version on IBM AIX v 5.3 system (Uni Leoben). We are interested in effects of an external electric field on splitting in the graphene. We have recovered 24 micro eV splitting due to intrinsic spin-orbit interaction in the K-point. Setting up a ramp potential of rather huge amplitudes (1000 Ry/20A) has no effect on the splitting at all. I have not found relevant discussion in mailing list. Therefore, I would like to share my problem with you. The graphene sheet has been placed (i) in the quarter of the unit cell width (z=0.25) and complex calculations have run and; (ii) the sheet has been positioned in the origin (z=0) and real calculations have run with modified ramp potential in eramps.f within lapw0. The results we have obtained are almost the same - no change in the splitting. My question is: Is the present implementation 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/attachment.html
[Wien] no effect of an external electric field on the splitting in graphene
Thank you for your answer. We prepared symmetry of the system in the same way as you are proposing. All the calculations have been performed using the following potential expansion in case.in2c: TOT (TOT,FOR,QTL,EFG,FERMI) -9.0 8.0 0.50 0.05EMIN, NE, 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 cannot put the graphene sheet at an arbitrary z-position. Remember, adding an E-field means that we change the Coulomb-potential. In order to keep periodicity, we use a zig-zag potential and of course it does NOT make sense to put an atom at the position of the kink (z=0 or 0.5). Of course when one adds an E-field along the z-direction, the mirror symmetry within the graphene plane has gone. Thus it is essential to have this fact reflected in the local symmetry (eg. you need a LM=1 0 term for the E-field, which is normally absent for a single sheet). I'd recommend to setup the struct file with 2 graphene layers (at z=0 and 0.25), but one should contain eg. B atoms instead of C. After symmetry detection, remove the B-sheet (at z=0). Martin Gmitra schrieb: * Dear Wien2k users, ** ** We are running Wien2k 08.2 version on IBM AIX v 5.3 system (Uni Leoben). ** We are interested in effects of an external ** electric field on splitting in the graphene. We have recovered 24 micro ** eV splitting due to intrinsic spin-orbit interaction ** in the K-point. Setting up a ramp potential of rather huge amplitudes ** (1000 Ry/20A) has no effect on the splitting at all. ** I have not found relevant discussion in mailing list. Therefore, I would ** like to share my problem with you. ** ** The graphene sheet has been placed (i) in the quarter of the unit cell ** width (z=0.25) and complex calculations have ** run and; (ii) the sheet has been positioned in the origin (z=0) and real ** calculations have run with modified ramp ** potential in eramps.f within lapw0. The results we have obtained are ** almost the same - no change in the splitting. ** ** My question is: ** Is the present implementation 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/20080909/8f3ded23/attachment.html
[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 original position and regenerate density (x dstart -c). Best, Martin On Fri, Oct 3, 2008 at 12:27 PM, Oleg Artamonov arto at mail.nnz.ru wrote: Dear Wien2k users, I am calculating a 7-layer slab of W(110). What is the best way to remove the inversion symmetry from my structure? Thank you, Oleg Artamonov ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20081003/911318de/attachment.html
[Wien] A question about unit of electric field in in0
Dear Prof. Blaha, According to WIEN2k v09.1 and v08.3, if the EFIELD variable in case.in0 is set to 1.0, then difference of total potential (I generated it using lapw5 ATU VAL options) with EFIELD=1.0 and without EFIELD line, shows up a zig-zag variation in a unit cell from 0.5 to -0.5 (for analytic triangular ramp). My case.in0 is asking 40 Fourier coeficients for analytical triangular ramp: --- TOT 13(5...CA-LDA, 13...PBE-GGA, 11...WC-GGA) R2V IFFT (R2V) 30 30 2431.00min IFFT-parameters, enhancement factor 40 1.0 --- Am I right that the electric field, let say at z=0.25c, is then equal to 2 EFIELD/c (where 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 value of the electric field is two times the 173 kV/nm and not four times? What have you meant 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* You must multiply by 4 ! (because field varies from +100 to -100 and since it is a zig-zag, it varies in half the period) zhao schrieb: * Dear Prof. P. Blaha, ** ** In your paper, PRB-63-165205(2001), you say that external potential ** 100mRy corresponds to 700 kV/mm. When I tried to get this unit ** transformation, I was confused by something. The following is my ** problem. ** -- ** c=8*sqrt(3)*a0 ** a0=5.65 Angs ** Efield= 0.1Ry/c=0.1*13.6V/(8*sqrt(3)*a0)= 173 kV/mm ** -- ** ** I cannot get 700 kV/mm. Can you tell me what's wrong with myself? ** Thank you very much. ** ** ** ** Best wishes, ** ** Sincerely, ** Yong-Hong Zhao* -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090703/49d3fbcb/attachment.htm
[Wien] One more question to the previous mailing list hint: A question about unit of electric field in in0
Dear prof. Blaha, I found that the EFIELD variable in case.in0 (WIEN2k v09.1 v08.3) produces an analytic triangular ramp 'zig-zag' variation of an external potential that varies from +EFIELD/2 to -EFIELD/2 within a unit cell. Am I right that the electric field is then equal to 2 EFIELD/c (where 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 multiply by 4 ! (because field varies from +100 to -100 and since it is a zig-zag, it varies in half the period) zhao schrieb: Dear Prof. P. Blaha, In your paper, PRB-63-165205(2001), you say that external potential 100mRy corresponds to 700 kV/mm. When I tried to get this unit transformation, I was confused by something. The following is my problem. -- c=8*sqrt(3)*a0 a0=5.65 Angs Efield= 0.1Ry/c=0.1*13.6V/(8*sqrt(3)*a0)= 173 kV/mm -- I cannot get 700 kV/mm. Can you tell me what's wrong with myself? Thank you very much. Best wishes, Sincerely, Yong-Hong Zhao -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090704/457bff5c/attachment.htm
[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 matrix (sigma_z) is not equal one. Let us assume for simplicity spin-up state |n,k and no spin-orbit coupling. The expectation value for sigma_z we calculate as sum_a ( rho_{n,k,a} sigma_z ) not= 1 (it is smaller then 1, typical range 0.6-0.9) where sum_a is the summation over atoms in unit cell. 1. Why we do not obtain for the state |n,k expectation value equal one? It is rather obvious that in this example n,k| sigma_z |n,k =1. 2. What is the density matrix normalization in this case? rho_{n,k,a} is in this simple example 2x2 matrix having only up-up component, which is given as Trace in orbital subspaces (sum for L=0,1,2,3) of given state |n,k. Many thanks in advance, Martin [We are running Wien2k v9.1]
[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, 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 matrix (sigma_z) is not equal one. Let us assume for simplicity spin-up state |n,k and no spin-orbit coupling. The expectation value for sigma_z we calculate as sum_a ( rho_{n,k,a} sigma_z ) not= 1 (it is smaller then 1, typical range 0.6-0.9) where sum_a is the summation over atoms in unit cell. 1. Why we do not obtain for the state |n,k expectation value equal one? It is rather obvious that in this example n,k| sigma_z |n,k =1. 2. What is the density matrix normalization in this case? rho_{n,k,a} is in this simple example 2x2 matrix having only up-up component, which is given as Trace in orbital subspaces (sum for L=0,1,2,3) of given state |n,k. Many thanks in advance, Martin [We are running Wien2k v9.1] ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15675 Fax +43 1 58801 15698 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100204/1a7d6353/attachment.htm
[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 LATTICE,NONEQUIV.ATOMS: 1 183 P6mm RELA 4.647806 4.647806 37.794538 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 4 -1: X=0. Y=0. Z=0. C NPT= 781 R0=0.0001 RMT= 1.33 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS 2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com: dear Robert I am a new user, I think I cannot understand your question. In fact I have to have no gap because graphene is a zero gap. I know that I gave 1000 points for the k-points. If I have to copy and send a special file let me know. thank you. From: Robert Laskowski rolask at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Mon, June 27, 2011 10:53:23 AM Subject: Re: [Wien] graphene What is your k-sampling. Does it contain the k-point at which you expect the gap? regards Robert Laskowski On Monday 27 June 2011 07:19:53 Zahra Talebi wrote: hi every body, I am running wien version 2009 on a machine of type yyy with operating system linux redhat, fortran compiler ifort and math libraries mkl. I am working on graphene, with wien2k. before this I did worked with siesta which worked with psodo potential and I got the exact results. but by Wien I have some problems in my results. Graphene have zero gap but Wien results doesn`t show it. Can any body helps me. I am using this struct graphene CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm ? ? ? ? ? ? ? RELA ? 4.667625? 8.084564? 37.831246? ? 90.00 90.00 90.00 ATOM? -1: X=0.5000 Y=0.16665000 Z=0. ? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8 ? ? ? -1: X=0.5000 Y=0.83335000 Z=0. C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0 LOCAL ROT MATRIX:? ? 0.000 1.000 0.000 ? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 ? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000 ? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS ? 1 0 0 0. ? 0 1 0 0. ? 0 0 1 0. ? ? ? ? 1 -1 0 0 0. ? 0-1 0 0. ? 0 0 1 0. ? ? ? ? 2 -1 0 0 0. ? 0 1 0 0. ? 0 0-1 0. ? ? ? ? 3 ? 1 0 0 0. ? 0-1 0 0. ? 0 0-1 0. ? ? ? ? 4 -1 0 0 0. ? 0-1 0 0. ? 0 0-1 0. ? ? ? ? 5 ? 1 0 0 0. ? 0 1 0 0. ? 0 0-1 0. ? ? ? ? 6 ? 1 0 0 0. ? 0-1 0 0. ? 0 0 1 0. ? ? ? ? 7 -1 0 0 0. ? 0 1 0 0. ? 0 0 1 0. ? ? ? ? 8 -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675? ? ? ? ? ? ? Fax? +43 1 58801 15698 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] graphene
Hi Zahra, I think it was because of the symmetry you have used (CXY instead of the hexagonal H). Best, Martin 2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com: Dear Martin I used the? struct that you had sent and I got a very good results, Can you tell me what was my fault. Thank you. From: Zahra Talebi talebi_z2011 at yahoo.com To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Tue, June 28, 2011 10:06:59 AM Subject: Re: [Wien] graphene thanks so much dear Martin, I will use struct. and see the result. to get the same 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] 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? LATTICE,NONEQUIV.ATOMS:? 1 183 P6mm ? ? ? ? ? ? RELA ? 4.647806? 4.647806 37.794538 90.00 90.00120.00 ATOM? -1: X=0. Y=0. Z=0. ? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 4 ? ? ? -1: X=0. Y=0. Z=0. C? ? ? ? ? NPT=? 781? R0=0.0001 RMT=? 1.33? ? ? Z:? 6.0 LOCAL ROT MATRIX:? ? 1.000 0.000 0.000 ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000 ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 ? 0? ? ? NUMBER OF SYMMETRY OPERATIONS 2011/6/28 Zahra Talebi talebi_z2011 at yahoo.com: dear Robert I am a new user, I think I cannot understand your question. In fact I have to have no gap because graphene is a zero gap. I know that I gave 1000 points for the k-points. If I have to copy and send a special file let me know. thank you. From: Robert Laskowski rolask at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Mon, June 27, 2011 10:53:23 AM Subject: Re: [Wien] graphene What is your k-sampling. Does it contain the k-point at which you expect the gap? regards Robert Laskowski On Monday 27 June 2011 07:19:53 Zahra Talebi wrote: hi every body, I am running wien version 2009 on a machine of type yyy with operating system linux redhat, fortran compiler ifort and math libraries mkl. I am working on graphene, with wien2k. before this I did worked with siesta which worked with psodo potential and I got the exact results. but by Wien I have some problems in my results. Graphene have zero gap but Wien results doesn`t show it. Can any body helps me. I am using this struct graphene CXY LATTICE,NONEQUIV.ATOMS:? 1 65 Cmmm ? ? ? ? ? ? ? RELA ? 4.667625? 8.084564? 37.831246? ? 90.00 90.00 90.00 ATOM? -1: X=0.5000 Y=0.16665000 Z=0. ? ? ? ? ? MULT= 2? ? ? ? ? ISPLIT= 8 ? ? ? -1: X=0.5000 Y=0.83335000 Z=0. C 1? ? ? ? NPT=? 781? R0=0.0001 RMT=? ? 1.3100? Z:? 6.0 LOCAL ROT MATRIX:? ? 0.000 1.000 0.000 ? ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 ? ? ? ? ? ? ? ? ? ? ? 1.000 0.000 0.000 ? ? 8? ? ? NUMBER OF SYMMETRY OPERATIONS ? 1 0 0 0. ? 0 1 0 0. ? 0 0 1 0. ? ? ? ? 1 -1 0 0 0. ? 0-1 0 0. ? 0 0 1 0. ? ? ? ? 2 -1 0 0 0. ? 0 1 0 0. ? 0 0-1 0. ? ? ? ? 3 ? 1 0 0 0. ? 0-1 0 0. ? 0 0-1 0. ? ? ? ? 4 -1 0 0 0. ? 0-1 0 0. ? 0 0-1 0. ? ? ? ? 5 ? 1 0 0 0. ? 0 1 0 0. ? 0 0-1 0. ? ? ? ? 6 ? 1 0 0 0. ? 0-1 0 0. ? 0 0 1 0. ? ? ? ? 7 -1 0 0 0. ? 0 1 0 0. ? 0 0 1 0. ? ? ? ? 8 -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675? ? ? ? ? ? ? Fax? +43 1 58801 15698 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Perdew Zunger :: self-interaction correction for band gap improvement?
Dear Wien2k users, Is there within the package implemented self-interaction correction for improvement of band gaps in semiconductors, e.g. GaAs, Si, by means of Perdew Zunger PRB 23, 5048 (1981)? We are seeking a cheaper alternative to the MBJ to study bigger systems. What would you recommend? Best regards, Martin Gmitra
[Wien] run_bandplothf problem crash for HF
Dear Wien2k users, I am running spin-polarized calculations using YS-PBE0 with the latest Wien2k release v13. Self-consistent calculations run smooth on 4 cores. For the band calculations I asked 10 cores (.machines modified) invoking run_bandplothf -p -up -redklist -qtl Here is list of :log Mon Jul 15 21:53:14 CEST 2013 (x) lapw1 -band -up -p Tue Jul 16 00:53:26 CEST 2013 (x) hf -band -up -p -redklist Tue Jul 16 00:53:37 CEST 2013 (x) sumhfpara -c -up -band -d Tue Jul 16 00:53:37 CEST 2013 (x) lapw2 -hf -band -up -qtl After successful lapw1 -band -up -p there is the following std output (repeated 10 times, giving here non redundant info) Bareword up not allowed while strict subs in use at (eval 1) line 1. Bareword case not allowed while strict subs in use at (eval 1) line 1. Bareword klist_band not allowed while strict subs in use at (eval 1) line 1. running HF in parallel mode [1] 4791 OPEN FAILED [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) ... localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_1 STATUS: old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w . . . localhost ERROR IN OPENING UNIT: 16 FILENAME: case.klist_10 STATUS: old FORM:formatted 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w Should not file id 16 uphf_*.def files (see uphf_1.def below) contain case.klist_band_1 or x_lapw script create corresponding case.klist_* files? 4,'case.inhf', 'old','formatted',0 5,'case.in0','old','formatted',0 6,'case.outputhfup_1', 'unknown','formatted',0 7,'case.clmsum', 'old','formatted',0 8,'case.clmup','unknown','formatted',0 9,'case.in1c', 'old','formatted',0 10,'case.vectorup_1','old','unformatted',9000 11,'case.vectorhfup_old','old','unformatted',9000 12,'case.vectorhfup_1', 'unknown','unformatted',9000 14,'case.r2v_grr','old','formatted',0 15,'case.klist_fbz', 'old','formatted',0 16,'case.klist_1', 'old','formatted',0 17,'case.outputkgenhf', 'old','formatted',0 19,'case.clmcorup','old','formatted',0 20,'case.struct', 'old','formatted',0 21,'case.scfhfup_1', 'unknown','formatted',0 26,'case.weighhfup', 'old','unformatted',0 28,'case.inc','old','formatted',0 29,'case.corewfup','old','formatted',0 31,'case.energyhfup_1', 'unknown','formatted',0 32,'case.vspup', 'old','formatted',0 33,'case.vspup_old', 'old','formatted',0 40,'case.klist_band_1' ,'unknown','formatted',0 45,'case.para' ,'unknown','formatted',0 46,'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@zeus.theochem.tuwien.ac.at/index.html
[Wien] MPI setup on a multicore maschine
Dear Wien2k users, We are running recent version of Wien2k v13.1 in k-point parallelization. To perform screened HF we believe that MPI parallelization would speed up our calculations. The calculations are intended for test reasons to be run on a local multicore maschine. Our .machines file looks like: lapw0:localhost:4 1:localhost:4 2:localhost:4 hf:localhost:4 granularity:1 Invoking x lapw0 -p starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013 .machine0 : 4 processors LAPW0 END LAPW0 END LAPW0 END LAPW0 END 58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w run lapw0 in parallel while x lapw1 -up -c -p starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013 - starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013 running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine unset @: Expression Syntax. 0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w error: command /temp_local/CODES/WIEN2k_v13_mpi/lapw1cpara -up -c uplapw1.def failed The parallel_options file looks like: setenv TASKSET no setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 Before starting the tests we load all libs from intel compiler sets WIENROOT 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 ___ 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/index.html
Re: [Wien] MPI setup on a multicore maschine
Dear all, Thanks for replays. In the machine there is no problem to run k-point parallelized calculations. The .machines file for the MPI run has the form: lapw0:localhost:4 1:localhost:4 2:localhost:4 hf:localhost:4 granularity:1 It is a Debian system with sym link /bin/csh - /etc/alternatives/csh dpkg -l csh gives ii csh 20070713-2 Shell with C-like syntax, standard login shell on BSD systems I tried to replace csh by tcsh in header of lapw1para script: #!/bin/csh -f by #!/bin/tcsh -f but there is the same error: @: Expression Syntax. The tcsh version: tcsh 6.17.02 (Astron) 2010-05-12 (x86_64-unknown-linux) options wide,nls,dl,al,kan,rh,nd,color,filec Mine problem is between the lines 266-277 in lapw1para script: set i = 1 set sumn = 0 while ($i = $#weigh) @ weigh[$i] *= $klist @ weigh[$i] /= $sumw @ weigh[$i] /= $granularity if ($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...@theochem.tuwien.ac.at wrote: Wrong syntax. You need a speed parameter. But of course, the speed should be the same for shared memory: 1:localhost:4 1:localhost:4 Am 22.10.2013 18:42, schrieb Oliver Albertini: If the jobs are all on the same localhost, then they should all be set up with the same speed: lapw0:localhost:4 localhost:4 localhost:4 granularity:1 On Tue, Oct 22, 2013 at 2:21 AM, t...@theochem.tuwien.ac.at mailto:t...@theochem.tuwien.ac.at wrote: Hi, I don't know what is the problem, but I can just say that in .machines there is no line specific for the HF module. If lapw1 and lapw2 are run in parallel, then this will be the same for hf. F. Tran On Tue, 22 Oct 2013, Martin Gmitra wrote: Dear Wien2k users, We are running recent version of Wien2k v13.1 in k-point parallelization. To perform screened HF we believe that MPI parallelization would speed up our calculations. The calculations are intended for test reasons to be run on a local multicore maschine. Our .machines file looks like: lapw0:localhost:4 1:localhost:4 2:localhost:4 hf:localhost:4 granularity:1 Invoking x lapw0 -p starting parallel lapw0 at Tue Oct 22 09:15:48 CEST 2013 .machine0 : 4 processors LAPW0 END LAPW0 END LAPW0 END LAPW0 END 58.2u 0.6s 0:16.92 348.4% 0+0k 0+37528io 21pf+0w run lapw0 in parallel while x lapw1 -up -c -p starting parallel lapw1 at Tue Oct 22 09:18:30 CEST 2013 - starting parallel LAPW1 jobs at Tue Oct 22 09:18:30 CEST 2013 running LAPW1 in parallel mode (using .machines) Granularity set to 1 Extrafine unset @: Expression Syntax. 0.0u 0.0s 0:00.10 10.0% 0+0k 0+64io 0pf+0w error: command /temp_local/CODES/WIEN2k_v13___mpi/lapw1cpara -up -c uplapw1.def failed The parallel_options file looks like: setenv TASKSET no setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 Before starting the tests we load all libs from intel compiler sets WIENROOT 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 _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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/index.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _ Wien mailing list w...@zeus.theochem.tuwien.ac.__at mailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien 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/index.html http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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
[Wien] Exchange-correlation energy
Dear Wien2k users, Some time ago there was discussed topic about xc energy http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01719.html. Since then Wien2k has KVC flag allowing to print :EXC contribution to the total energy. Could you please navigate me how: 1. one gets separate exchange and correlation contributions? 2. to get the separate contributions orbital resolved for each atom in the cell? 3. to get the xc contributions in a particular region (say cylinder = including part of interstitial and muffin-tins) of the cell? I would like to do it for PBE (option 13). 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/index.html
[Wien] convergence problem :: runsp_c_lapw
Dear Wien2k users, I am doing calculations of a hexaboride films invoking: runsp_c_lapw -so -eece My problem is two fold: (i) SCF calculations successfully converged for thin films (9 atomic units) and bulk systems. I do have a problem to converge a thicker film (11 atomic units) even TEMP broadening of 0.02 is used. The observations after 800 iterations are following: (1) fermi energy is jumping (roughly) between two values :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3682855520 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7779431003 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 :FER : F E R M I - ENERGY(FERMI-SM.)= 0.3683943150 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 :FER : F E R M I - ENERGY(FERMI-SM.)= -0.7767634505 (2) charge distance non uniformly oscillates between 0.1 and 0.001 :DIS : CHARGE DISTANCE ( 1.1067771 for atom4 spin 1) 0.1064425 :DIS : CHARGE DISTANCE ( 0.0059078 for atom6 spin 1) 0.0013328 :DIS : CHARGE DISTANCE ( 0.0092322 for atom6 spin 1) 0.0015769 :DIS : CHARGE DISTANCE ( 0.0092664 for atom6 spin 1) 0.0015106 :DIS : CHARGE DISTANCE ( 0.5478509 for atom4 spin 1) 0.0466613 :DIS : CHARGE DISTANCE ( 0.0078766 for atom6 spin 1) 0.0014700 :DIS : CHARGE DISTANCE ( 0.9814094 for atom4 spin 1) 0.0939173 :DIS : CHARGE DISTANCE ( 0.0070829 for atom6 spin 1) 0.0015672 :DIS : CHARGE DISTANCE ( 0.0411319 for atom4 spin 2) 0.0053433 :DIS : CHARGE DISTANCE ( 0.0072009 for atom6 spin 1) 0.0014308 :DIS : CHARGE DISTANCE ( 0.1357701 for atom4 spin 2) 0.0150618 (3) magnetic moments are zero within spheres whereas there is :MMTOT: SPIN MAGNETIC MOMENT IN CELL =-0.00010 :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = -0.3 (4) my case.inm BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.005 mixing FACTOR for BROYD/PRATT scheme 1.00 1.00 PW and CLM-scaling factors 8 idum, HISTORY :MIX : MSEC3 REGULARIZATION: 2.50E-04 GREED: 0.005 Newton 1.000 with PRATT after 100 iterations MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.005 Do you have any hints how to converge the calculations? (ii) I am running 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@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/index.html
[Wien] QTL bands structure with SOC :: lost orbital character
Dear wien2k users, I am doing calculations (v13.1) of band structure characters with SOC for MoS2 (x lapw2 -so -band -qtl). I have found that the lower valence band split due to spin-orbit coupling has very tiny fat balls for all the atoms and orbitals. What would be (physical) reason for loosing 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] How to subtract a particular orbital character from a valence electronic density?
Dear Wien2k users, I would like to plot valence density (lapw5) in a narrow energy window around Fermi level (calculated by lapw2 -all flag) to which I would like to subtract specific atomic orbital character. Say that the density can be expressed as a combination (due to hybridization) of atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the coefficients A(r), B(r), C(r), ... reflect hybridization. My case would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs from modifying case.inst (lstart -sigma flag) and subtracting case.sigma. It looks like to dig in QTL 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] How to subtract a particular orbital character from a valence electronic density?
Dear all, Thanks for your replays. The system we study is a semiconductor/ferromagnet heterostructure (slab) with spin-orbit and spin-polarization included. We think that separation of d and s orbital contribution to the electronic (density of) states around Fermi level would help us to understand difference in FMR and lateral transport experiments. The experiments are differently sensitive to the two-fold and four-fold symmetry of the system as the number of the ferromagnet layers grows. We think that the experiments are differently sensitive to the d and s electrons. The slab contains many electrons therefore wannierization might be rather difficult task (thanks to Ellias). The case.sigma subtraction simply removes symmetric say d orbitals while the quantity of interest Integral[rho(x,y,z) - rho(y,x,z)]dxdy remains untouched (thanks for hints to prof. Blaha). The s*d density separation is in our case crucial, therefore I guess, we can not play with the LM components (thanks for suggestion to prof. Marks). The other suggestion going through the lapw2/qtl and patching it to the filvec is not clear for me. I think that a possible way would be to do an LM decomposition of the (selected) partial charges and write them to case.clmval. I see in the code that similar information is stored in help files, or? Best, Martin Uni Regensburg On Tue, Jul 22, 2014 at 1:25 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I'm not really sure what the purpose of this exercise should be, but anyway: x lapw2 -all e1 e2 check case.output2 (case.scf2) the :QTLxxx lines, which list the partial charges of s,p,d,.. like charge. Suppose you find on atom 1 0.55 d-charge and want to subtract this from your density in lapw5, then edit case.inst, put P and an occupation of 0.55 into the d-line of the first atom and produce the case.sigma file. A difference density plot using lapw5 will show the valence density of the selected energy region minus an atomic d-density of the first atom (assuming an occupation of 0.55 electrons). Note, however, that the 0.55 d-electrons of case.scf2 are only inside the atomic sphere, while the input 0.55 in case.inst is the total occupation. You would have to look into case.outputst and find out how many d-electrons are within the sphere. While this difference is small for localized 3d electrons (and large spheres), 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: Dear Wien2k users, I would like to plot valence density (lapw5) in a narrow energy window around Fermi level (calculated by lapw2 -all flag) to which I would like to subtract specific atomic orbital character. Say that the density can be expressed as a combination (due to hybridization) of atomic orbitals rho(r)=A(r) s + B(r) p + C(r) d + ..., where the coefficients A(r), B(r), C(r), ... reflect hybridization. My case would be to subtract, say d-orbitals as rho(r) - C(r) d. This differs from modifying case.inst (lstart -sigma flag) and subtracting case.sigma. It looks like to dig in QTL 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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/index.html ___ 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/index.html
[Wien] mBJ usability and relevance for semiconductor/metal heterostructures?
Dear Wien2k users, I would like to ask you to share your opinion about relevance of mBJ potential used in study of semiconductor/metal heterostructures. The question would be -- How should be fixed value of the c parameter? In case of a supercell (.../SC/M/...) approach (no vacuum) should one 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/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] why hexagonal goes to monoclinic C-base or triclinic within initialization?
Dear Wien2k users, I am wondering why sgroup transfers input hexagonal system (see attachment or below a part of the slab that reduces symmetry in Wien2k) within initialization process to monoclinic B-base centered one while symmetry finds 6 symmetry operations for the original hexagonal system. If I reduce multiplicity of the atoms (to 27) the initialization goes with triclinic (P 90 90 120) and one operation symmetry. I have transferred the structure from plane wave calculations using Quantum Espresso code where the system is treated as hexagonal with 6 symmetry operations. Do you have 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 ISPLIT= 8 ATOM 1: X=0.11107924 Y=0.88892053 Z=0.24924470 ATOM 1: X=0.77784149 Y=0.88892053 Z=0.24924470 Mo NPT= 781 R0=0.1000 RMT=2.4161 Z: 42.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.22214961 Y=0.11107481 Z=0.32975565 MULT= 3 ISPLIT= 8 ATOM 2: X=0.88892486 Y=0.11107481 Z=0.32975565 ATOM 2: X=0.88892486 Y=0.77785005 Z=0.32975565 S NPT= 781 R0=0.0001 RMT=2.0975 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.22234728 Y=0.7364 Z=0.16891605 MULT= 3 ISPLIT= 8 ATOM 3: X=0.2603 Y=0.7364 Z=0.16891605 ATOM 3: X=0.2603 Y=0.77765239 Z=0.16891605 S NPT= 781 R0=0.0001 RMT=2.0969 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 4: X=0.3301 Y=0.1629 Z=0.24939272 MULT= 3 ISPLIT= 8 ATOM 4: X=0.8348 Y=0.1629 Z=0.24939272 ATOM 4: X=0.8348 Y=0.6676 Z=0.24939272 Mo NPT= 781 R0=0.1000 RMT=2.4196 Z: 42.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 5: X=0.55534152 Y=0.11068338 Z=0.32969156 MULT= 3 ISPLIT= 8 ATOM 5: X=0.55534152 Y=0.44465814 Z=0.32969156 ATOM 5: X=0.88931628 Y=0.44465814 Z=0.32969156 S NPT= 781 R0=0.0001 RMT=2.0976 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 6: X=0.55573535 Y=0.11147104 Z=0.16887573 MULT= 3 ISPLIT= 8 ATOM 6: X=0.55573535 Y=0.44426431 Z=0.16887573 ATOM 6: X=0.88852863 Y=0.44426431 Z=0.16887573 S NPT= 781 R0=0.0001 RMT=2.0962 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 7: X=0.11106993 Y=0.3475 Z=0.24900148 MULT= 3 ISPLIT= 8 ATOM 7: X=0.6502 Y=0.3475 Z=0.24900148 ATOM 7: X=0.6502 Y=0.88892983 Z=0.24900148 Mo NPT= 781 R0=0.1000 RMT=2.4161 Z: 42.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 8: X=0.22237477 Y=0.44474987 Z=0.32919385 MULT= 3 ISPLIT= 8 ATOM 8: X=0.22237477 Y=0.77762490 Z=0.32919385 ATOM 8: X=0.55524980 Y=0.77762490 Z=0.32919385 S NPT= 781 R0=0.0001 RMT=2.0944 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 9: X=0.22210430 Y=0.44420894 Z=0.16867867 MULT= 3 ISPLIT= 8 ATOM 9: X=0.22210430 Y=0.77789536 Z=0.16867867 ATOM 9: X=0.55579073 Y=0.77789536 Z=0.16867867 S NPT= 781 R0=0.0001 RMT=2.0975 Z: 16.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS case.struct Description: Binary data ___ 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/index.html
[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 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/index.html
Re: [Wien] Is it possible artificially shift Fermi level for optical calculations?
My system is a metal, and should be a semimetal (it is graphene on a semiconduncting surface). Wien2k gives hole doping of graphene. Once a dipole correction would be included (cross-checked in Quantum Espresso), the Fermi level should lie at the Dirac point. From there came my question about 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 calculation of optics ? Is this a metal or an insulator ? If you want a bigger gap you can use a scissors-shift in case.inkram. On 11/10/2014 06:28 PM, Martin Gmitra wrote: 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 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/index.html -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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/index.html ___ 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/index.html
[Wien] how to increase precision of calculations?
Dear Wien2k users, We are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided by the amplitude of k) as a function of k from the Gamma point (k=0). As you can see, the splitting is sensitive to RKmax and it does not look like it is going to converge. What bothers me in addition, is the step in the curves around 0.003 which can not be healed by increasing RKmax (a smooth 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 ___ 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/index.html
Re: [Wien] how to increase precision of calculations?
Hi Fabien, Thanks for your reply and suggestions. I went with RKmax up to 12Ry and it turned out that 11 and 12 should be okay, since the splitting starts to oscillate (change in the increasing trend with increased RKmax). Concerning the non smooth behavior of the curve I did several test 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...@theochem.tuwien.ac.at wrote: Actually, the most important is maybe the number of bands calculated by lapw1 which are used for the 2nd variational procedure for the spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even more) should be tried. F. Tran On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote: Hi, For the convergence, I suggest to increase RKmax further. RKmax=8 is (very) good, but also 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 are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided by the amplitude of k) as a function of k from the Gamma point (k=0). As you can see, the splitting is sensitive to RKmax and it does not look like it is going to converge. What bothers me in addition, is the step in the curves around 0.003 which can not be healed by increasing RKmax (a smooth 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 ___ 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/index.html ___ 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/index.html
Re: [Wien] how to increase precision of calculations?
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 parameters. Best, Martin On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: Thanks for your reply and suggestions. I went with RKmax up to 12Ry and it turned out that 11 and 12 should be okay, since the splitting starts to oscillate (change in the increasing trend with increased RKmax). Concerning the non smooth behavior of the curve I did several test 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. From your mail, it's not clear whether or not you tried to increase Emax, as Fabien suggested. This is specified in the last line of case.in1, and is different from RKmax which is at the top of that file. For spin-orbit effects, this is the most important precision-determining feature. Stefaan On Sun, Nov 30, 2014 at 12:02 AM, t...@theochem.tuwien.ac.at wrote: Actually, the most important is maybe the number of bands calculated by lapw1 which are used for the 2nd variational procedure for the spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even more) should be tried. F. Tran On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote: Hi, For the convergence, I suggest to increase RKmax further. RKmax=8 is (very) good, but also 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 are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided by the amplitude of k) as a function of k from the Gamma point (k=0). As you can see, the splitting is sensitive to RKmax and it does not look like it is going to converge. What bothers me in addition, is the step in the curves around 0.003 which can not be healed by increasing RKmax (a smooth 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 ___ 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/index.html ___ 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/index.html ___ 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/index.html ___ 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/index.html
Re: [Wien] how to increase precision of calculations?
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-continuous behavior stays the same even with your suggestions for RKmax=10, Emax=.9 and adding RLOs in case.inso (could you comment please why consider RLOs in the GaAs case?). I had also changed the non-primitive translations exactly to 0 (did not mentioned last time) with no effect. I am observing that splitting goes perfectly smooth along the Gamma-H line. Therefore I plotted splitting along Gamma-K direction with a tiny kz component. Please see attached plots (idv=36000) for kz=0; kz=1/36000 and kz=5/36000. The smoothness gets slowly recovered. Could it be a helpful information to extract a reason for the problem? Best regards, Martin On Tue, Dec 2, 2014 at 12:03 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Hi, I could confirm the problem, but unfortunately I cannot offer a solution. These irregulations do not go away with increasing RKMAX or Emax (best is anyway to set EMAX=.9 in case.in1 for such a study). Changing compiler options (higher precision of ifort) or even changing to gfortran or older WIEN2k versions does not cure the problem. They come from eigenvalue differences in the 9th digit after the comma. If I check internal accuracy, for instance by calculations for all 6 equivalent k-points (x,x,0;-x,-x,0;2x,-x,0,) such differences should still be feasible, because internal consistency is 11 digits in lapwso (but 14 in lapw1, so clearly we are loosing something there), see below. 58 0.449061656042513 58 0.449061656068273 58 0.449061656046884 58 0.449061656046190 58 0.449061656032196 58 0.449061656067333 * In any case, for an accurate value of your quantity (delta-E/k) you need at least RKMAX=10 Emax=.9 (all eigenvalues in lapw1) add RLOs for both atoms in case.inso !! and then have to extrapolate from the smooth part of the curve. Change the non-primitive translation in case.struct to be exactly 0 ! PS: another sophisticated test would be to convert your structure to an orthorhombic one and test if the problem comes from the hexagonal lattice (positions like 1/3, ... are never correct in the input), although then you might have a problem to specify your k-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 parameters. Best, Martin On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: Thanks for your reply and suggestions. I went with RKmax up to 12Ry and it turned out that 11 and 12 should be okay, since the splitting starts to oscillate (change in the increasing trend with increased RKmax). Concerning the non smooth behavior of the curve I did several test 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. From your mail, it's not clear whether or not you tried to increase Emax, as Fabien suggested. This is specified in the last line of case.in1, and is different from RKmax which is at the top of that file. For spin-orbit effects, this is the most important precision-determining feature. Stefaan On Sun, Nov 30, 2014 at 12:02 AM, t...@theochem.tuwien.ac.at wrote: Actually, the most important is maybe the number of bands calculated by lapw1 which are used for the 2nd variational procedure for the spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even more) should be tried. F. Tran On Sat, 29 Nov 2014, t...@theochem.tuwien.ac.at wrote: Hi, For the convergence, I suggest to increase RKmax further. RKmax=8 is (very) good, but also 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 are calculating spin-orbit coupling splitting of valence band in wurtzite GaAs using mBJ. Since we are interested in a fine structure close to Gamma point, we need to achieve sufficient accuracy. I am attaching a plot of the valence band spin-orbit coupling splitting (divided by the amplitude of k) as a function of k from the Gamma point (k=0). As you can see, the splitting is sensitive to RKmax and it does not look like it is going to converge. What bothers me in addition, is the step in the curves around 0.003 which can not be healed by increasing RKmax (a smooth behavior as close as possible to the Gamma point
Re: [Wien] how to increase precision of calculations?
Hi, I had a look inside lapwso package and except a small redundancy in rlomain.F, see lines 84 to 89, code snip bk(1)=bkrot(1)*br1(1,1)+bkrot(2)*br1(1,2)+bkrot(3)*br1(1,3) bk(2)=bkrot(1)*br1(2,1)+bkrot(2)*br1(2,2)+bkrot(3)*br1(2,3) bk(3)=bkrot(1)*br1(3,1)+bkrot(2)*br1(3,2)+bkrot(3)*br1(3,3) BK(1)=BKROT(1)*BR1(1,1)+BKROT(2)*BR1(1,2)+BKROT(3)*BR1(1,3) BK(2)=BKROT(1)*BR1(2,1)+BKROT(2)*BR1(2,2)+BKROT(3)*BR1(2,3) BK(3)=BKROT(1)*BR1(3,1)+BKROT(2)*BR1(3,2)+BKROT(3)*BR1(3,3) /code snip I have not found nothing that would solve my problem. However, the non continuous behavior occurs once MBJ is turned on, see attached plot of spin-orbit split valence band in wurtzite GaAs from Gamma (k=zero) towards K point (shifted for a comparative purpose). Just a note, that increasing IFFT do 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-continuous behavior stays the same even with your suggestions for RKmax=10, Emax=.9 and adding RLOs in case.inso (could you comment please why consider RLOs in the GaAs case?). I had also changed the non-primitive translations exactly to 0 (did not mentioned last time) with no effect. I am observing that splitting goes perfectly smooth along the Gamma-H line. Therefore I plotted splitting along Gamma-K direction with a tiny kz component. Please see attached plots (idv=36000) for kz=0; kz=1/36000 and kz=5/36000. The smoothness gets slowly recovered. Could it be a helpful information to extract a reason for the problem? Best regards, Martin On Tue, Dec 2, 2014 at 12:03 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Hi, I could confirm the problem, but unfortunately I cannot offer a solution. These irregulations do not go away with increasing RKMAX or Emax (best is anyway to set EMAX=.9 in case.in1 for such a study). Changing compiler options (higher precision of ifort) or even changing to gfortran or older WIEN2k versions does not cure the problem. They come from eigenvalue differences in the 9th digit after the comma. If I check internal accuracy, for instance by calculations for all 6 equivalent k-points (x,x,0;-x,-x,0;2x,-x,0,) such differences should still be feasible, because internal consistency is 11 digits in lapwso (but 14 in lapw1, so clearly we are loosing something there), see below. 58 0.449061656042513 58 0.449061656068273 58 0.449061656046884 58 0.449061656046190 58 0.449061656032196 58 0.449061656067333 * In any case, for an accurate value of your quantity (delta-E/k) you need at least RKMAX=10 Emax=.9 (all eigenvalues in lapw1) add RLOs for both atoms in case.inso !! and then have to extrapolate from the smooth part of the curve. Change the non-primitive translation in case.struct to be exactly 0 ! PS: another sophisticated test would be to convert your structure to an orthorhombic one and test if the problem comes from the hexagonal lattice (positions like 1/3, ... are never correct in the input), although then you might have a problem to specify your k-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 parameters. Best, Martin On Mon, Dec 1, 2014 at 1:20 PM, Stefaan Cottenier stefaan.cotten...@ugent.be wrote: Thanks for your reply and suggestions. I went with RKmax up to 12Ry and it turned out that 11 and 12 should be okay, since the splitting starts to oscillate (change in the increasing trend with increased RKmax). Concerning the non smooth behavior of the curve I did several test 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. From your mail, it's not clear whether or not you tried to increase Emax, as Fabien suggested. This is specified in the last line of case.in1, and is different from RKmax which is at the top of that file. For spin-orbit effects, this is the most important precision-determining feature. Stefaan On Sun, Nov 30, 2014 at 12:02 AM, t...@theochem.tuwien.ac.at wrote: Actually, the most important is maybe the number of bands calculated by lapw1 which are used for the 2nd variational procedure for the spin-orbit coupling. So, to increase Emax in case.in1 (up to 20 Ry or even more) should be tried. F. Tran On Sat, 29 Nov 2014, t
[Wien] mBJ + SOC :: spin-orbit splitting reduction
Dear Wien2k developers, We are observing underestimating trend of spin-orbit coupling splittings of Gamma_{15} bands in zinc-blende semiconductors. For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34 eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c} which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from GW+SOC calculations [PRL 96, 086405]. In PRB 82, 205212 you present two implementations of mBJ, within 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 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/index.html
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, I have no idea what the SO splitting of those previous calculations has been. In order to get an estimate, compare the partial charges of those splitted states. If there is a slight change in hybridization with slightly modified s,p,d character of the two atoms, it may explain the modified SO splitting. I'm also not sure at all if the character of the bands using mBJ is better than in PBE, in fact I doubt it a little bit. Eventually you could play with correlation, i.e. couple mBJ exchange with PBE correlation instead of LDA. Am 05.02.2015 um 21:46 schrieb Martin Gmitra: Dear Wien2k developers, We are observing underestimating trend of spin-orbit coupling splittings of Gamma_{15} bands in zinc-blende semiconductors. For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34 eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c} which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from GW+SOC calculations [PRL 96, 086405]. In PRB 82, 205212 you present two implementations of mBJ, within 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 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/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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/index.html -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ 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/index.html
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. 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, I have no idea what the SO splitting of those previous calculations has been. In order to get an estimate, compare the partial charges of those splitted states. If there is a slight change in hybridization with slightly modified s,p,d character of the two atoms, it may explain the modified SO splitting. I'm also not sure at all if the character of the bands using mBJ is better than in PBE, in fact I doubt it a little bit. Eventually you could play with correlation, i.e. couple mBJ exchange with PBE correlation instead of LDA. Am 05.02.2015 um 21:46 schrieb Martin Gmitra: Dear Wien2k developers, We are observing underestimating trend of spin-orbit coupling splittings of Gamma_{15} bands in zinc-blende semiconductors. For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34 eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c} which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from GW+SOC calculations [PRL 96, 086405]. In PRB 82, 205212 you present two implementations of mBJ, within 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 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/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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/index.html -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ 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/index.html ___ 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/index.html -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ 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/index.html
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...@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. 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, I have no idea what the SO splitting of those previous calculations has been. In order to get an estimate, compare the partial charges of those splitted states. If there is a slight change in hybridization with slightly modified s,p,d character of the two atoms, it may explain the modified SO splitting. I'm also not sure at all if the character of the bands using mBJ is better than in PBE, in fact I doubt it a little bit. Eventually you could play with correlation, i.e. couple mBJ exchange with PBE correlation instead of LDA. Am 05.02.2015 um 21:46 schrieb Martin Gmitra: Dear Wien2k developers, We are observing underestimating trend of spin-orbit coupling splittings of Gamma_{15} bands in zinc-blende semiconductors. For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34 eV. PBE calculations gives 0.32 eV. Similar one sees for Gamma_{15c} which splits due to spin-orbit to Gamma_{8c} and Gamma_{7c} where mBJ gives 0.156 eV and PBE 0.181 eV. This one can compare to 0.174 eV from GW+SOC calculations [PRL 96, 086405]. In PRB 82, 205212 you present two implementations of mBJ, within 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 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/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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/index.html -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ 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/index.html ___ 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/index.html -- Martin Gmitra Institute for Theoretical Physics University Regensburg 93040 Regensburg Germany ___ 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/index.html
[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 [P m]; point group Cs) or triclinic with non-symmorphic space group (28 [P m a 2]; point group C2v). Both the sets should provide equivalent results, but we observe a difference in spin-orbit coupling band splittings. To do a cross-check we have run an additional calculation for the third case with (manually) reduced symmetry to get P1 spacegroup with unit local rotation matrices. The results equal with the monoclinic symmorphic space group case. Does it mean that the non-symmorphic space group is not implemented for electric field calculations? It is true that results should not depend 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) = 2 PGBSYM: SPACE GROUP IS SYMMORPHIC PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION == Number and name of space group: 6 (P m) [unique axis c] - Short - Full - Schoenflies - names of point group: m m Cs Number of symmetry operations: 2 Operation: 1 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 2 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 SECOND CASE: PGLSYM: THE CRYSTAL SYSTEM IS ORTHORHOMBIC PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 8 PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 4 PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION == Number and name of space group: 28 (P m a 2) - Short - Full - Schoenflies - names of point group: mm2mm2C2v Number of symmetry operations: 4 Operation: 1 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 2 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 3 1.0 0.0 0.0 0.500 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 4 -1.0 0.0 0.0 0.500 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Note that shift vectors for this space group are defined only up to the vector { 0, 0, Z }. Here Z can take any value. == THIRD CASE: Number and name of space group: 1 (P 1) - Short - Full - Schoenflies - names of point group: 1 1 C1 Number of symmetry operations: 1 Operation: 1 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 ___ 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/index.html
[Wien] why LAPW2 does not need case.vectorsodn file?
Dear Wien2k users, I am just perhaps coming with a primitive question. I had a look into the code for lapw2 and I can not see a point why lapw2 does not read case.vectorsodn file in case we are dealing with non-magnetic calculations with spin-orbit coupling. Is there a simple explanation why we 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] why LAPW2 does not need case.vectorsodn file?
Dear Gavin, Thanks for your answer. Does it mean that coefficients for both the spinors up and down in non-spin polarized calculation are stored in case.vectorso? How they are than encoded? And how one understands that lapwso creates two files with expansion coefficients, see e.g. SRC_lapwso/kptout.F line 266 (version 14.2) [unit 41 and 42]? Best, Martin On Fri, May 8, 2015 at 7:49 PM, Gavin Abo gs...@crimson.ua.edu wrote: For a non-spin polarized spin-orbit calculation (run_lapw -so), lapw2 should read one file case.vectorso. So you do not need case.vectorsodn. For a spin polarized spin-orbit calculation (runsp_lapw -so), lapw2 should read two files case.vectorsoup and case.vectorsodn. So you do need case.vectorsodn. If you check the :log file (after running: runsp_lapw -so), you will probably see that case.vectorsoup and case.vectorsodn are read it two different 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 not see a point why lapw2 does not read case.vectorsodn file in case we are dealing with non-magnetic calculations with spin-orbit coupling. Is there a simple explanation why we 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://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ 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/index.html
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 ___ 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/index.html
Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code
Dear Fabien, For LMAX2 = 5 the <n, K | n, K> = 0.90071859 and spin expectation values: (, , ) = ( 0.000201262389, 0.000201320906, 0.999325897440) For LMAX2 = 12 the <n, K | n, K> = 0.2267 and spin expectation values: (, , ) = ( 0.000201259308, 0.000201317825, 0.999335807763 ) Increasing the LMAX2 improves the norm but the spin stays almost unchanged even though symmetry for the system dictates (, , ) = ( 0.0, 0.0, 1.0) One could argue that the values are rather fine but they are (theoretically) not from the point of view of Elliott-Yafet spin relaxation mechanism (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.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] state normalization problem violates correct spin expectation value :: modified w2w code
Dear Wien2k users, I have modified w2w code to calculate overlaps and consequently spin expectation values for states of interest. For the tests I consider an artificial system -- a flat germanene with spin-orbit coupling without RLO. The system has inversion and thus all the states are spin degenerated. Spin-expectation values are obtained by diagonalizing (rotating) a generalized spin matrix. As the spin should follow certain symmetry constrains I have observed tiny violations. Further inspection of the violations points to the normalization of the states that shows that the states are not perfectly othonormalnormali. For instance the overlaps for a degenerate band (n) close to Fermi level at the K point are: <n, K | n, K> = 0.90071859 <n+1, G| n, G> = 0.0 <n+1, K | n+1, K> = 0.90071859 The w2w code works only with spherical potential. Looking into lapwso, non-spherical contributions to the Hamiltonian are added only if RLO is included in vnsrint.F. Therefore I suggest that the non-spherical contribution should not matter in my case once diagonalization of the Hamiltonian in lapwso should provide orthonormal states. My question is -- do you have 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: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] incorrect band splitting when RLO added for a system with spatial inversion
Dear Wien2k users, I am facing a problem with symmetry preserved result when relativistic local orbital (RLO) is added to the spin-orbit coupling calculations. The system is bismuthene, a 2D layer of Bi atoms, in orthorombic lattice WITH inversion. Without RLO the bands are doubly degenerated, up to numerical precision below 1 micro eV, (correct result). By adding RLO for 5P_1/2 (found by autosearch to -8.08 Ry, close to the -8.3 Ry from lstart) the bands split. For the top valence band it can reach values of several meV (!), see plot in the attachment. It stays degenerate at Gamma point while at the other time-reversal invariant points (X, Y, and S point in the plot) it does not. My question is: How to improve precision? Do you have any idea what could be reason for and provide possible hint how to solve the problem? Another (perhaps minor) point: Autosearch finds RLO at -8.08 Ry while lstart finds for 5P_1/2 value -8.3 Ry, what is behind the 0.2 Ry renormalization? Note 1: Calculations done by version 14.2, XC_PBESOL and default basis type used, increasing Emax and Rmax do not improve results, the "ghost" splitting stays there. Note 2: Wien2k version 16 gives 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 ___ 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/index.html
Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion
Dear Peter, Thank you for your answer. The main reason to use the RLO is the effect close to the Fermi level, where the top valence and bottom conduction bands are strongly pushed towards each other due to spin-orbit coupling. In the attached figure you can find plot for the different cases. The blue line is for the 5P in valence without RLO, adding RLO, red line, the band inversion is strongly enhanced. When 5P are in core, the effect of band inversion is sort of in between the cases without RLO and with RLO, see green and violet dashed curves. Effect of .lcore is rather minor, compare the green and violet lines. The spheres we consider are 2.5 a.u., and 5P in the core gives charge leakage of 0.003020. For the larger spheres of 2.7 a.u., the core charge leakage reduces to 0.001118, but resulting band structure (using .lcore as well) is pretty the same as the violet one, not shown 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 ___ 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/index.html
Re: [Wien] incorrect band splitting when RLO added for a system with spatial inversion
Thanks for replay! Considering the RLO for 6P (0.3 Ry), it strengthen the spin-orbit coupling effects rather significantly, comparable to results when considering RLO for 5P at -8Ry, see yellow and dark red curves in the attached plot. Can one understand this as the orthogonality effect as you have suggested? Important observation is that dispersions with RLO for 5P in valence and RLO for 6P (with 5P in core) is different (yellow and dark red curves). Anyhow, I am getting impression from your argumentation that the correct practice would be to take 5P for core + .lcore and add the RLO for the 6P unoccupied states, right? If one considers this case (results shown by dark red curve, RLO for 6P) as an benchmark, results obtained when enlarging Emax up to 45 Ry (blue plus symbols) can be assumed as converged (compare orange, green and blue curves) but hardly reach the case with RLO 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 ___ 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/index.html