[Wien] Columns in Help files
Dear Prof. Blaha and Wien2k users, I am interested to learn more about case.helpup031. I have such file which has BAND# 47 E= 1.70440 WEIGHT= 0.000 L= 00.0 0.000 0.000 0.000 0.000-0.000 L= 1 16.20251 15.706 0.486 0.016 0.045-0.048 L= 23.73455 1.582 2.153 0.000 0.000 0.000 D-EG: 0.0 0.000 0.000 0.000 0.000 0.000 D-T2G: 3.73455 1.582 2.153 0.000 0.000 0.000 L= 32.39397 2.378 0.016 0.000 0.000 0.000 L= 40.02531 0.025 0.000 0.000 0.000 0.000 L= 50.01916 0.019 0.000 0.000 0.000 0.000 L= 60.00152 0.002 0.000 0.000 0.000 0.000 Here are my questions. 1. I notice those are exported from TCA and TCB (SUMA and SUMB) in csplit.f. I suppose L=0 refers to s states, L=1, p states, and so on. Column 2 is the sum of the remaining one. However, I do not understand why there are six columns. Is it due to the magnetic orbital quantum number m_l? 2. Is it appropriate to use those in the second column as the partial density of states for this band 47 for this element? I have summed them over all the help files, and indeed find that their sum is 100%. 3. For the moment, those entries are squares of the coefficients. From qdmft.F, ZSA is computed from h_ALMl(num). Would one use h_ALMl(num) as a coefficient of a Bloch wavefunction? Thank you so much for your help in advance! Best regards, Guoping ___ 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] Constrained DFT for excited state calculations
Dear Dr. Hashemifar, My answer might be slightly too late, but might be of some help to you. You can take a look at our papers J. Phys.: Condens. Matter 27 (2015) 206003 (7pp) and Journal of Magnetism and Magnetic Materials 563 (2022) 169885. This can be done. Our implementation is to change the lapw2 codes so that the weightfile read into the code is replaced by your desired weight file. There are three places that Wien code reads in the same weight files. I did not change the latest codes. When you try to fill some conduction bands and remove some electrons from valence bands, give some broadening because the self-consistent iteration at the next step may have a strong charge fluctuation, which affects convergence. We tested both statically and dynamically with a laser pulse, and found Wien2k is very stable. If necessary, reducing the mixing in case.inm file. Sometimes, we also reduce the convergence criterion, which must be checked carefully. Best wishes, Guoping On Wed, Jun 14, 2023 at 2:34 PM Seyed Javad Hashemifar wrote: > sounds interesting, thank you! > --- > -- > S. Javad Hashemifar, PhD > Professor, Department of Physics > Isfahan University of Technology, Iran > Personal web page: https://hashemifar.iut.ac.ir > > > On 2023-06-14 19:56, Peter Blaha wrote: > > It depends, but when you are lucky and have a reasonable gap: yes. > > modify case.in2 and reduce NE by one. > > copy case.in1 to case.in1sc, and the same with case.in2 > > edit case.in2sc and increase NE by 2 (by one of the original) and put Emin > to the previous (scf) EFermi. > > run_lapw ... > > In this way you get two densities, one of NE-1 electrons and one with 1 > electron. > > However, EF may change and you may have to adapt Emin during this scf > cycle. > > One would need to change the code and read a NBAND_min, > > PS: I tried this once but failed, because I wanted to occupy the "LUMO" > state, which was of p-y character. My hope was, that this would lead to > forces and move the atom somewhere else. However, during occupation of this > py state it got shifted up in energy and another orbital became the "LUMO", > so my relaxation was not due to this additional py electron, but something > else > > > Am 14.06.2023 um 17:09 schrieb Seyed Javad Hashemifar: > > Dear Wien2k developers and users > > Is Wien2k able to perform constrained DFT calculations for excited states > study? > > More specifically, I want to empty the Nth state and occupy the (N+1)th > level. > > Bests > > S. Javad Hashemifar > > > -- > -- > S. Javad Hashemifar, PhD > Professor, Department of Physics > Isfahan University of Technology, Iran > Personal web page: https://hashemifar.iut.ac.ir > > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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. f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at > - > > > ___ > 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] 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) whethe
[Wien] Occupying high energy states without FERMI error
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. Any comments and suggestions are welcome. If you need more information, I will be happy to provide. Thank you very much for your help and attention! Best wishes, Guoping ___ 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] Decomposition of Density of States
Dear Dr. Blaha, For some reason, my message below did not get posted. Would you please kindly check it to see whether my email address is in your database? Thanks! Guoping --- Dear Prof. Blaha and Wien2k users, Greetings! I have a short question on the density of states decomposition for CrO2 with spin polarized calculation. It has rutile TiO2 structure, but with a small distortion along the apex oxygen atom. My case.qtlup file has the following heading LATTICE CONST.= 8.3560 8.3560 5.5146 FERMI ENERGY= 0.50182 1048 < NMAT < 1090 SPIN=2 NAT= 2 SO 0 JATOM 1 MULT= 2 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3 JATOM 2 MULT= 4 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3 According to the UG, "The m-decomposed DOS (e.g. pz , py , px ) is given with respect to the local coordinate system", but when I plot DOS of DZ2 for Cr (atom 1) and compare it with Fig. 4 of PRL Vol. 80, 4305 (1998), Dz2 looks more like their Dxy. Then I check the rotation matrix of Cr atom (which is the same as in the Appendix of UG) to see whether the decomposition is for the rotated atom, but the rotation is 45 degree rotation with respect to the $c$ axis, so there is no way Dz2 could become Dxy. Therefore, I wonder whether WIEN2k uses a different local coordinate from the above literature where the z axis is from the Cr at the body center to the apex oxygen. I have searched the mail list, but could not find an easy answer. I also tried to simply rotate d orbitals using 5x5 rotation matrix, but I have to know which axis orbitals DZ2,DX2Y2,DXY,DXZ,DYZ use. Thanks a lot in advance! Best regards, Guoping ___ 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] Density of States decomposition
Dear Prof. Blaha and Wien2k users, Greetings! I have a short question on the density of states decomposition for CrO2 with spin polarized calculation. It has rutile TiO2 structure, but with a small distortion along the apex oxygen atom. My case.qtlup file has the following heading LATTICE CONST.= 8.3560 8.3560 5.5146 FERMI ENERGY= 0.50182 1048 < NMAT < 1090 SPIN=2 NAT= 2 SO 0 JATOM 1 MULT= 2 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3 JATOM 2 MULT= 4 ISPLIT= 8 tot,0,1,PX,PY,PZ,2,DZ2,DX2Y2,DXY,DXZ,DYZ,3 According to the UG, "The m-decomposed DOS (e.g. pz , py , px ) is given with respect to the local coordinate system", but when I plot DOS of DZ2 for Cr (atom 1) and compare it with Fig. 4 of PRL Vol. 80, 4305 (1998), Dz2 looks more like their Dxy. Then I check the rotation matrix of Cr atom (which is the same as in the Appendix of UG) to see whether the decomposition is for the rotated atom, but the rotation is 45 degree rotation with respect to the $c$ axis, so there is no way Dz2 could become Dxy. Therefore, I wonder whether WIEN2k uses a different local coordinate from the above literature where the z axis is from the Cr at the body center to the apex oxygen. I have searched the mail list, but could not find an easy answer. I also tried to simply rotate d orbitals using 5x5 rotation matrix, but I have to know which axis orbitals DZ2,DX2Y2,DXY,DXZ,DYZ use. Thanks a lot in advance! Best regards, Guoping ___ 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] Larger basis at higher energy scales
Dear Dr. Blaha, Thank you so much for your great help! I was unaware of the new feature HELOs and HDLO. I just downloaded WIen19 version. I will try to use them in my calculation. I am sorry that I forgot to mention that I need states both a few eV above the Fermi level up to several Rydberg above the Fermi level, which covers 130 bands from 3s,3p above. I want to describe all of them accurately. My system is FeNi3. I created my own weight file (which is read into my modified wien code, see an example below) and nearly all the band states are partially occupied.You are correct in general APW is quite flexible, but not in my case with so many states . I tested several compounds and found that LAPW basis leads to fewer FERMI errors, but I am not entirely whether this is due to the difference between APW and LAPW basis or not. Also my case.in1 does not lead to the same Fermi error message when I work on the ground state calculation or fewer states occupied in conduction bands. 3d-lo is not needed in the beginning. It is when I have more states occupied in the conduction band range, where this error message appears. Here is my case.weightdn 1st k point ENERGYOCC wien weight -7.028525570298 0.9655769771D+00 0.13717373905318D-02 -7.026380887859 0.9774915802D+00 0.13717390249081D-02 -7.026364863146 0.9641420436D+00 0.13717371936960D-02 -6.963105821346 0.9684097144D+00 0.13717377791103D-02 -6.960884433752 0.9241965826D+00 0.13717317142089D-02 -6.960863985385 0.9681157351D+00 0.13717377387840D-02 -5.955580145632 0.9727476037D+00 0.13717383741569D-02 ... 0.551102177130 0.99654806344721D+00 0.13670069457438D-02 0.556450855740 0.99979910735537D+00 0.13714665395821D-02 0.557215914130 0.99891542054497D+00 0.13702543491701D-02 0.598361667748 0.86195838931551D+00 0.11823846218320D-02 <---Fermi energy 0.614426820474 0.21955408776520D-01 0.30117158815528D-04 0.616258443618 0.61299145119382D-02 0.84086618819453D-05 0.620265725818 0.63525870932193D-04 0.87141112389839D-07 0.671961904610 0.20208405018240D-03 0.27720720189629D-06 2.523661999828 0.60120208311812D-04 0.82469421552554D-07 2.535036138282 0.77696873303722D-04 0.10658007311896D-06 2.557885989252 0.19321304918263D-03 0.26503847624503D-06 2.561145153263 0.16466297198602D-03 0.22587513303980D-06 2.570553631703 0.47163224554491D-04 0.64695781281880D-07 2.573893684513 0.96953048385584D-04 0.13299457940409D-06 2.764459110536 0.14599878318928D-04 0.20027267927199D-07 2.765906180448 0.17919946692148D-04 0.24581545531067D-07 2.786646061603 0.12925884883145D-04 0.17730980635316D-07 2.787413941376 0.40356598962982D-05 0.55358846314104D-08 2.790360218136 0.35673794370040D-04 0.48935246049437D-07 2.808193555479 0.17264394477140D-04 0.23682296950809D-07 One side mark on WIEN update: Is it possible that you keep those old comments and remarks inside the modified codes? I found the new version has fewer comment lines. I am grateful if you give me further comments and suggestions. Thanks a lot again! Best regards, Guoping From: Wien on behalf of Peter Blaha Sent: Wednesday, July 24, 2019 4:40 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Larger basis at higher energy scales Hi, I don't know which system it is, but definitely the case.in1 file cannot work. Also a couple of other statements are definitely wrong, see below. > I am interested in the constraint excited states calculation a few eV > about the Fermi level, so I have to add a few local orbitals at those > higher energies (see my case.in1 below). I also use LAPW basis instead > of APW (which is not flexible for delocalized states). But since wien2k > is restricted to one local basis for each atom, I can not increase > anymore. Why do you think that APW is not flexible for delocalized states I don't think this is true. If you just want states "a few eV" above EF, probably nothing is necessary, but eventually you could add a HDLO. Why do you think WIEN2k is restricted to one local basis function/atom ??? Since a couple of years one can add multiple LOs (see eg. the NMR code), but they have to be sufficiently separated in energy . As a result, WIEN2k gave me > FERMI - Error. The program stops at LAPW2, with uplapw2.error as > Error in LAPW2 > 'FERMI' - EFERMI OUT OF ENERGY RANGE > 'FERMI' - STOP IN EFI > 'FERMI' - ENERGY OF LOWER BOUND : 0.59917 > 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360 > 'FERMI' - ENERGY OF UPPER BOUND : 0.59917 > 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377 > 'FERMI' - ADD 69.72319 > 'FERMI' - SOS 0..........000 > 'FERMI' - NOS ** > ** testerror: Error
[Wien] Larger basis at higher energy scales
Dear Dr. Blaha and Wien2k Users, I am interested in the constraint excited states calculation a few eV about the Fermi level, so I have to add a few local orbitals at those higher energies (see my case.in1 below). I also use LAPW basis instead of APW (which is not flexible for delocalized states). But since wien2k is restricted to one local basis for each atom, I can not increase anymore. As a result, WIEN2k gave me FERMI - Error. The program stops at LAPW2, with uplapw2.error as Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.59917 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 70.04360 'FERMI' - ENERGY OF UPPER BOUND : 0.59917 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 70.04377 'FERMI' - ADD 69.72319 'FERMI' - SOS 0..........000 'FERMI' - NOS ** ** testerror: Error in Parallel LAPW2 I can see that the number of states are not counted correctly. My question is whether there are other ways to eliminate Fermi errors. Would using TEMP instead of Tetra in in2 work? Any help is greatly appreciate! The following is my case.in1 WFFIL EF=.599146891400 (WFFIL, WFPRI, ENFIL, SUPWF) 9.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -6.50 0.001 STOP 0 10.30 0.000 CONT 0 1 -3.97 0.001 STOP 0 20.30 0.005 CONT 0 21.00 0.000 CONT 0 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -7.93 0.001 STOP 0 10.30 0.000 CONT 0 1 -4.96 0.001 STOP 0 20.30 0.005 CONT 0 21.20 0.000 CONT 0 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 0 0 -7.93 0.001 STOP 0 10.30 0.000 CONT 0 1 -4.96 0.001 STOP 0 20.30 0.005 CONT 0 21.20 0.000 CONT 0 K-VECTORS FROM UNIT:4 -12.0 5.0 145 emin / de (emax=Ef+de) / nband Thank you so much! Best regards, Guoping ___ 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
