Re: [Wien] Occupying high energy states without FERMI error
Dear Prof. Blaha, Thank you very much for your reply! This is very helpful. Let me focus on my current approach, without considering PE or BSE, so I can better explain what I am doing. 1. I create an excited state distribution (single particle picture) by removing some electrons from valence bands to conduction bands, just like TDDFT calculation. This is fed into lapw2.F to overwrite weigh. For instance, around "FERMI level", my weight file looks like this. Energy K-weight x occupuation -7.006876394079 0.13707228701714D-02 -7.005370729925 0.13708743753079D-02 -7.005042197147 0.13709258712878D-02 -6.955685793309 0.13706667569952D-02 -6.954117252455 0.13704002422584D-02 -6.954115357204 0.13698089586212D-02 -5.936189328670 0.13710737741162D-02 -5.707575434173 0.13678085576708D-02 -4.187063164686 0.13624145475869D-02 -4.185285376071 0.13627677058236D-02 ... 0.561216622892 0.13159990040964D-02 0.571698115465 0.12841250626557D-02 0.572675622534 0.12920402275963D-02 0.581408911740 0.12929368390139D-02 0.587122479196 0.12638067890570D-02 <---Nominal "Fermi level" 0.624650919328 0.11575060746309D-03 0.629635584357 0.58852070187352D-04 0.635765764218 0.76069983586581D-04 0.664550772055 0.79231428253519D-04 0.667904320058 0.41660338621999D-04 0.702333139421 0.95709602531662D-04 ... 2.200294635520 0.25778331730391D-04 2.214731483047 0.47148654345984D-04 2.277512135430 0.18778395329644D-03 2.281816619070 0.18308654544186D-03 2. I carry out a self-consistent calculation with the above fixed weight but with a lower charge convergence criterion -cc, with two choices. (a) If I directly run with case.inm (first line), MSR1 0.000 YES Wien gives FERMI ERROR, since it finds few electrons than RNTOT. (b) However, if I put the difference between NOS(1) and RNTOT into case.inm like, MSR1 0.600 YES WIEN runs without FERMI ERROR. So my questions are, (1) How does LAPW2 include the background charge from case.inm which is supposed to be used in the mixing? (2) is my approach (b) meaningful? Thank you so much for your help in advance! Best wishes, Guoping On Thu, Sep 17, 2020 at 6:52 AM Peter Blaha wrote: > Hi, > > It is not quite clear to me what you acutally want to do. > > When you do photoemission, why do you want to occupy conduction band > states ? > > Core hole calculations are for core-photoemission the proper choice. > For valence photoemission we usually neglect the hole in the valence > bands - although this can be a crude approximation for more localized > states. > > In optical spectroscopy one would do what you describe: transfer a > valence electron into the conduction band. > The best approach would be to use the Bethe-Salpeter approach (the BSE > code is available on request for WIEN2k - see unsupported software). > This treats excitonic effects quite accurately, but is also quite > demanding (needs a large computer cluster). > > If I understand your approach correctly, you reduced the number of > valence electrons and put the missing charge as background ?? > In this way you excite only electrons at the VBM !!! > How many electrons would you remove ? If you remove 1 electron, you > remove it in every unit cell of your infinite crystal !! This is not > what happens in experiment. > You could create a supercell (eg. 2x2x2) and excite 1 e, but again, > usually this is "delocalized" and you will remove 1/8 of an electron in > each cell of the whole crystal. > > PS: "Technically" it should still be possible to use a "2-window" > calculation (previously used for semicore states) in WIEN2k. You can run > lapw2 two (3) times, once with NE-1 electrons and once with NE+1 > electrons and set an appropriate EMIN in lapw2 (x lapw2 -sc -emin xxx), > where xxx could be EF of the ground state). Mixer will then add the > clmval and clmsc files together. But you always have the problem: you do > this for the whole crystal). > > Am 15.09.2020 um 22:26 schrieb Guoping Zhang: > > Dear Professor Blaha and Wien users, > > > > I am interested in states in conduction bands, but I am not interested > > to get a Fermi energy (and I have no Fermi error in the ground state > run). > > I occupy some conduction states (removing some from valence bands) with > > some electrons by changing the weight files. If I use the Tetrahedral > > method, this leads to Fermi error in fermi.F at SOS. (TEMPS option in > > case.in2 is not ideal for my case). So I calculate the electron > > difference between NOS(1) and RNTOT in the NOS subroutine, and put this > > difference into case.inm as a background charge. Wien2k runs without > > an Fermi error message, but I wonder > > (1) whether this is a sound approach. > > (2) whether there is any other better method, besides creating a core > > hole in case.inc file. > > (3) whether this method can be used to treat photoemission, where > > electrons are knocked out of the system.
Re: [Wien] Optimization of orthorhombic and monoclinic structure.
18.09.2020 13:07, Ramsewak Kashyap wrote: ---Initial structure 9.672941 9.768561 10.009879 90.00 99.18 90.00 ATOM -1: X=0.2764 Y=0.4598 Z=0.7074 ---After accepting "Use struct-file generated by sgroup?" 10.009879 9.672941 9.768561 90.00 90.00 99.18 ATOM 1: X=0.2074 Y=0.7764 Z=0.9598 Here the lattice parameters are changed in cyclic order but atomic positions are not. I see that both the parameters and positions are changed in the same way, and positions are shifted by 0.5,0.5,0.5 Best wishes -- Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Physics-Techn.Institute, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] Optimization of orthorhombic and monoclinic structure.
Dear sir, Thank you for providing the previous mail links having nice explanations. I have found that the Fortran script "findMINcboa" for calculation of c/a ratio has typographical error where volume is typed as ai*ai*ci instead of ai*bi*ci. I have another query: For Monoclinic structure I am facing a problem during initialization. ---Initial structure HfO2 P LATTICE,NONEQUIV.ATOMS: 3 14_P21/c MODE OF CALC=RELA unit=bohr 9.672941 9.768561 10.009879 90.00 99.18 90.00 ATOM -1: X=0.2764 Y=0.4598 Z=0.7074 MULT= 4 ISPLIT= 8 ATOM -1:X= 0.7236 Y=0.5402 Z=0.2926 ATOM -1:X= 0.7236 Y=0.9598 Z=0.7926 ATOM -1:X= 0.2764 Y=0.0402 Z=0.2074 Hf NPT= 781 R0=0.0500 RMT=1.8700 Z: 72.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.0709 Y=0.1681 Z=0.8438 MULT= 4 ISPLIT= 8 ATOM -2:X= 0.9291 Y=0.8319 Z=0.1562 ATOM -2:X= 0.9291 Y=0.6681 Z=0.6562 ATOM -2:X= 0.0709 Y=0.3319 Z=0.3438 O NPT= 781 R0=0.0001 RMT=1.8200 Z: 8.000 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.4464 Y=0.7446 Z=0.9796 MULT= 4 ISPLIT= 8 ATOM -3:X= 0.5536 Y=0.2554 Z=0.0204 ATOM -3:X= 0.5536 Y=0.2446 Z=0.5204 ATOM -3:X= 0.4464 Y=0.7554 Z=0.4796 O NPT= 781 R0=0.0001 RMT=1.6800 Z: 8.000 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 After accepting "Use struct-file generated by sgroup?" HfO2 P LATTICE,NONEQUIV.ATOMS: 3 14 P21/c MODE OF CALC=RELA unit=bohr 10.009879 9.672941 9.768561 90.00 90.00 99.18 ATOM 1: X=0.2074 Y=0.7764 Z=0.9598 MULT= 4 ISPLIT= 8 1: X=0.2926 Y=0.2236 Z=0.4598 1: X=0.7926 Y=0.2236 Z=0.0402 1: X=0.7074 Y=0.7764 Z=0.5402 Hf1NPT= 781 R0=0.0500 RMT=1.8700 Z: 72.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.3438 Y=0.5709 Z=0.6681 MULT= 4 ISPLIT= 8 2: X=0.1562 Y=0.4291 Z=0.1681 2: X=0.6562 Y=0.4291 Z=0.3319 2: X=0.8438 Y=0.5709 Z=0.8319 O 1NPT= 781 R0=0.0001 RMT=1.8200 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 3: X=0.4796 Y=0.9464 Z=0.2446 MULT= 4 ISPLIT= 8 3: X=0.0204 Y=0.0536 Z=0.7446 3: X=0.5204 Y=0.0536 Z=0.7554 3: X=0.9796 Y=0.9464 Z=0.2554 O 2NPT= 781 R0=0.0001 RMT=1.8200 Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 4 NUMBER OF SYMMETRY OPERATIONS Here the lattice parameters are changed in cyclic order but atomic positions are not. Should I have to accept the "Use struct-file generated by sgroup?" or not. I have read the previous answer of Peter sir, https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11595.html . I saw that it has "SPACE GROUP CONTAINS INVERSION" and I have to change beta to gamma also. What should I do to get the correct atomic position also?? With regards, Ramsewak Applied Nuclear Physics Division Saha Institute of Nuclear Physics On Thu, Sep 17, 2020 at 10:23 AM Gavin Abo wrote: > Suggested reading: > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html > > On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote: > > Dear Wien2k team/users, > > Which method is best for optimizing orthorhombic structure: > i) option (6) "Vary A,B,C (3-D case)" or > ii) optimization by volume > then> b/a > then > c/a . > > and for monoclinic also, is this method applicable or not? If not then which > one is most appropriate? > > > With regards, > Ramsewak > Applied Nuclear Physics Division > Saha Institute of Nuclear Physics > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: >
