[Wien] Total energy of molecular H2
Dear wien2k users, We need to calculate the total energy of H2 molecule. Is there any reference in which it has been done using the code wien2k...or is there any guideline to do so?... Any response in this regard will be helpful for us. Thanks in advance, with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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] Total energy of molecular H2
Below are reference links on H2 molecule calculations using WIEN2k: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01274.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08114.html http://arxiv.org/abs/mtrl-th/9511002v1 [Comp. Phys. Commun. vol. 94, pp. 31-48 (1996)] On 6/15/2015 1:08 AM, shamik chakrabarti wrote: Dear wien2k users, We need to calculate the total energy of H2 molecule. Is there any reference in which it has been done using the code wien2k...or is there any guideline to do so?... Any response in this regard will be helpful for us. Thanks in advance, with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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] Total energy of molecular H2
Dear Gavin, Thanks a lot!!!...It will be very helpful for us. with regards, On Mon, Jun 15, 2015 at 8:48 PM, Gavin Abo wrote: > Below are reference links on H2 molecule calculations using WIEN2k: > > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html > > https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01274.html > > https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08114.html > http://arxiv.org/abs/mtrl-th/9511002v1 [Comp. Phys. Commun. vol. 94, pp. > 31-48 (1996)] > > > On 6/15/2015 1:08 AM, shamik chakrabarti wrote: > >> >> Dear wien2k users, >> >>We need to calculate the total energy of >> H2 molecule. Is there any reference in which it has been done using the >> code wien2k...or is there any guideline to do so?... >> >> Any response in this regard will be helpful for us. >> >> Thanks in advance, >> >> with regards, >> -- >> Shamik Chakrabarti >> Senior Research Fellow >> Dept. of Physics & Meteorology >> Material Processing & Solid State Ionics Lab >> IIT Kharagpur >> Kharagpur 721302 >> INDIA >> > ___ > 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 > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ 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] c/a optimization
dear wien2k users I want to run c/a optimization (constant volume) on a compound which its origin structure is cubic now i have some questions: 1- I know its cubic spacegroup but for c/a optimization in StructGen, i must create its tetragonal structure or cubic space group is correct and just changing the c parameter arbitrary? And is there any further consideration? 2- 3% Rmt reduction is enough? 3- Is there any paper to help me in details about this problem. excuse me if i ask a simple question.I am a new man. I read some papers but i was not sure about this. Thank you in advance___ 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] optic with hf
Dear Wien2k mailing list, what is the needed procedure to run optic after hybrid calculation? I've tried: x lapw2 -hf -fermi x optic -hf after "run_lapw -hf -p" succesfully finished (calculated :GAP value is looking good, when compared to plain PBE), however the dielectric function does not shift to higher energies (in comparison to the PBE run). Best regards Pavel Ondračka ___ 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] optic with hf
Hi, You need -hf for joint as well: x joint -hf F. Tran On Mon, 15 Jun 2015, pavel.ondra...@email.cz wrote: Dear Wien2k mailing list, what is the needed procedure to run optic after hybrid calculation? I've tried: x lapw2 -hf -fermi x optic -hf after "run_lapw -hf -p" succesfully finished (calculated :GAP value is looking good, when compared to plain PBE), however the dielectric function does not shift to higher energies (in comparison to the PBE run). Best regards Pavel Ondračka ___ 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] c/a optimization
You have to change the symmetry to tetragonal, change the c parameter by 0.001 and the program will recognize that it is not cubic. De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Seyyed Amir Abbas Emami Enviado: lunes, 15 de junio de 2015 12:14 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] c/a optimization ?dear wien2k users I want to run c/a optimization (constant volume) on a compound which its origin structure is cubic now i have some questions: 1- I know its cubic spacegroup but for c/a optimization in StructGen, i must create its tetragonal structure or cubic space group is correct and just changing the c parameter arbitrary? And is there any further consideration? 2- 3% Rmt reduction is enough? 3- Is there any paper to help me in details about this problem. excuse me if i ask a simple question.I am a new man. I read some papers but i was not sure about this. Thank you in advance ___ 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] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Dear Wien users, I attempted to run LDA+U calculation with a simplified structure of Sr2IrO4 (case.struct is appended). I am having problem at the lapwdm step when both -so and -orb are turned on. In fact, there appeared to be no error if I run with only the -orb option (no spin-orbit coupling). I am aware of some similar issues in http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08720.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018525.html But my case did not involve with -eece mentioned in the above links. Thank you very much in advance! More detailed information about my case is as follows. First I executed runsp_lapw -so -ec 0.0001 -cc 0.0001 -p and the self-consistency loop converged successfully. Then I executed runsp_lapw -orb -so -cc 0.0001 -ec 0.0001 -p but it stopped at lapwdm. The 'uplapw.error' has only one line: Error in LAPW2DM I checked that nothing shown in other *.error files. The :log file shows : - > (runsp_lapw) options: -orb -so -cc 0.0001 -ec 0.0001 -p -i 1 Mon Jun 15 23:02:40 EDT 2015> (x) lapw0 -p Mon Jun 15 23:02:56 EDT 2015> (x) orb -up -p Mon Jun 15 23:02:56 EDT 2015> (x) orb -dn -p Mon Jun 15 23:02:56 EDT 2015> (x) lapw1 -up -p Mon Jun 15 23:05:22 EDT 2015> (x) lapw1 -dn -p Mon Jun 15 23:08:15 EDT 2015> (x) lapwso -up -orb -p Mon Jun 15 23:09:23 EDT 2015> (x) lapw2 -up -p -c -so Mon Jun 15 23:09:41 EDT 2015> (x) sumpara -up -d Mon Jun 15 23:09:43 EDT 2015> (x) lapw2 -dn -p -c -so Mon Jun 15 23:10:01 EDT 2015> (x) sumpara -dn -d Mon Jun 15 23:10:02 EDT 2015> (x) lapwdm -up -p -c -so - The output during the execution is - LAPW0 END ORB END ORB END LAPW1 END . LAPWSO END LAPW2 - FERMI; weighs written LAPW2 END SUMPARA END LAPW2 - FERMI; weighs written LAPW2 END SUMPARA END > stop error - Best regards, Wenhu Xu The case.indm(c) and case.inorb files are = case.indmc = -12. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index = case.inorb = 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 2.40 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 2.40 0.00U J = structure file = singlelayer_AFMx P LATTICE,NONEQUIV.ATOMS 6 83 P4/m MODE OF CALC=RELA unit=bohr 10.395383 10.395383 48.803840 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ir1NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 Ir2NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 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. Y=0.5000 Z=0.4256 MULT= 4 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 -3: X=0.5000 Y=0. Z=0.4256 -3: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.32Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0.4202 MULT= 2 ISPLIT=-2 -4: X=0.5000 Y=0.5000 Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.68Z: 8.0 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. Y=0. Z=0.4202 MULT= 2 ISPLIT=-2 -5: X=0. Y=0. Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.68Z: 8.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.3004 Y=0.8004 Z=0.5000 MULT= 4 ISPLIT= 8 -6: X=0.6996 Y=0.1996 Z=0.5
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Did you really mean to run with a U of 32eV? Or did you intend to use 2.4eV, I.e. 0.176 in case.inorb? --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Jun 15, 2015 22:28, "Xu Wenhu" wrote: > Dear Wien users, > > I attempted to run LDA+U calculation with a simplified structure of > Sr2IrO4 (case.struct is appended). I am having problem at the lapwdm > step when both -so and -orb are turned on. In fact, there appeared to > be no error if I run with only the -orb option (no spin-orbit > coupling). > > I am aware of some similar issues in > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08720.html > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018525.html > But my case did not involve with -eece mentioned in the above links. > > Thank you very much in advance! More detailed information about my > case is as follows. First I executed > > runsp_lapw -so -ec 0.0001 -cc 0.0001 -p > > and the self-consistency loop converged successfully. Then I executed > > runsp_lapw -orb -so -cc 0.0001 -ec 0.0001 -p > > but it stopped at lapwdm. The 'uplapw.error' has only one line: > > Error in LAPW2DM > > I checked that nothing shown in other *.error files. > The :log file shows : > - > > (runsp_lapw) options: -orb -so -cc 0.0001 -ec 0.0001 -p -i 1 > Mon Jun 15 23:02:40 EDT 2015> (x) lapw0 -p > Mon Jun 15 23:02:56 EDT 2015> (x) orb -up -p > Mon Jun 15 23:02:56 EDT 2015> (x) orb -dn -p > Mon Jun 15 23:02:56 EDT 2015> (x) lapw1 -up -p > Mon Jun 15 23:05:22 EDT 2015> (x) lapw1 -dn -p > Mon Jun 15 23:08:15 EDT 2015> (x) lapwso -up -orb -p > Mon Jun 15 23:09:23 EDT 2015> (x) lapw2 -up -p -c -so > Mon Jun 15 23:09:41 EDT 2015> (x) sumpara -up -d > Mon Jun 15 23:09:43 EDT 2015> (x) lapw2 -dn -p -c -so > Mon Jun 15 23:10:01 EDT 2015> (x) sumpara -dn -d > Mon Jun 15 23:10:02 EDT 2015> (x) lapwdm -up -p -c -so > - > > The output during the execution is > - > LAPW0 END > ORB END > ORB END > LAPW1 END > . > LAPWSO END > > LAPW2 - FERMI; weighs written > LAPW2 END > > SUMPARA END > LAPW2 - FERMI; weighs written > LAPW2 END > > SUMPARA END > > > stop error > - > > Best regards, > Wenhu Xu > > The case.indm(c) and case.inorb files are > = case.indmc = > -12. Emin cutoff energy > 2 number of atoms for which density matrix is > calculated > 1 1 2 index of 1st atom, number of L's, L1 > 2 1 2 dtto for 2nd atom, repeat NATOM times > 0 0 r-index, (l,s)index > > > = case.inorb = > 1 2 0 nmod, natorb, ipr > PRATT 1.0BROYD/PRATT, mixing > 1 1 2 iatom nlorb, lorb > 2 1 2 iatom nlorb, lorb > 1 nsic 0..AFM, 1..SIC, 2..HFM >2.40 0.00U J (Ry) Note: we recommend to use U_eff = U-J and > J=0 >2.40 0.00U J > > > > = structure file = > singlelayer_AFMx > P LATTICE,NONEQUIV.ATOMS 6 83 P4/m > MODE OF CALC=RELA unit=bohr > 10.395383 10.395383 48.803840 90.00 90.00 90.00 > ATOM -1: X=0. Y=0. Z=0.5000 > MULT= 1 ISPLIT=-2 > Ir1NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 > MULT= 1 ISPLIT=-2 > Ir2NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 > 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. Y=0.5000 Z=0.4256 > MULT= 4 ISPLIT= 8 > -3: X=0. Y=0.5000 Z=0.5744 > -3: X=0.5000 Y=0. Z=0.4256 > -3: X=0.5000 Y=0. Z=0.5744 > Sr NPT= 781 R0=.1 RMT= 2.32Z: 38.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -4: X=0.5000 Y=0.5000 Z=0.4202 > MULT= 2 ISPLIT=-2 > -4: X=0.5000 Y=0.5000 Z=0.5798 > O
Re: [Wien] lapw2dm error in LDA+U calculation with spin-orbit coupling.
Has spin-orbit been properly initialized (with the requested magnetization direction ? I do not see the symmetry operations from initso in your struct file (and you do not show your case.in so file). lapwdm with -so checks the symmetry (needs to do a symmetrization of the dmats) and will stop, if the symmetry is incorrect. Am 16.06.2015 um 05:27 schrieb Xu Wenhu: Dear Wien users, I attempted to run LDA+U calculation with a simplified structure of Sr2IrO4 (case.struct is appended). I am having problem at the lapwdm step when both -so and -orb are turned on. In fact, there appeared to be no error if I run with only the -orb option (no spin-orbit coupling). I am aware of some similar issues in http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08720.html http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018525.html But my case did not involve with -eece mentioned in the above links. Thank you very much in advance! More detailed information about my case is as follows. First I executed runsp_lapw -so -ec 0.0001 -cc 0.0001 -p and the self-consistency loop converged successfully. Then I executed runsp_lapw -orb -so -cc 0.0001 -ec 0.0001 -p but it stopped at lapwdm. The 'uplapw.error' has only one line: Error in LAPW2DM I checked that nothing shown in other *.error files. The :log file shows : - (runsp_lapw) options: -orb -so -cc 0.0001 -ec 0.0001 -p -i 1 Mon Jun 15 23:02:40 EDT 2015> (x) lapw0 -p Mon Jun 15 23:02:56 EDT 2015> (x) orb -up -p Mon Jun 15 23:02:56 EDT 2015> (x) orb -dn -p Mon Jun 15 23:02:56 EDT 2015> (x) lapw1 -up -p Mon Jun 15 23:05:22 EDT 2015> (x) lapw1 -dn -p Mon Jun 15 23:08:15 EDT 2015> (x) lapwso -up -orb -p Mon Jun 15 23:09:23 EDT 2015> (x) lapw2 -up -p -c -so Mon Jun 15 23:09:41 EDT 2015> (x) sumpara -up -d Mon Jun 15 23:09:43 EDT 2015> (x) lapw2 -dn -p -c -so Mon Jun 15 23:10:01 EDT 2015> (x) sumpara -dn -d Mon Jun 15 23:10:02 EDT 2015> (x) lapwdm -up -p -c -so - The output during the execution is - LAPW0 END ORB END ORB END LAPW1 END . LAPWSO END LAPW2 - FERMI; weighs written LAPW2 END SUMPARA END LAPW2 - FERMI; weighs written LAPW2 END SUMPARA END stop error - Best regards, Wenhu Xu The case.indm(c) and case.inorb files are = case.indmc = -12. Emin cutoff energy 2 number of atoms for which density matrix is calculated 1 1 2 index of 1st atom, number of L's, L1 2 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index = case.inorb = 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 2.40 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 2.40 0.00U J = structure file = singlelayer_AFMx P LATTICE,NONEQUIV.ATOMS 6 83 P4/m MODE OF CALC=RELA unit=bohr 10.395383 10.395383 48.803840 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT=-2 Ir1NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT=-2 Ir2NPT= 781 R0=.05000 RMT= 2.05Z: 77.0 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. Y=0.5000 Z=0.4256 MULT= 4 ISPLIT= 8 -3: X=0. Y=0.5000 Z=0.5744 -3: X=0.5000 Y=0. Z=0.4256 -3: X=0.5000 Y=0. Z=0.5744 Sr NPT= 781 R0=.1 RMT= 2.32Z: 38.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0.4202 MULT= 2 ISPLIT=-2 -4: X=0.5000 Y=0.5000 Z=0.5798 O NPT= 781 R0=.00010 RMT= 1.68Z: 8.0 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. Y=0. Z=0.4202 MULT=
Re: [Wien] optic with hf
Adding -hf switch to joint did the trick, works like a charm now. Thank you Pavel -- Původní zpráva -- Od: t...@theochem.tuwien.ac.at Komu: A Mailing list for WIEN2k users Datum: 15. 6. 2015 21:47:49 Předmět: Re: [Wien] optic with hf "Hi, You need -hf for joint as well: x joint -hf F. Tran On Mon, 15 Jun 2015, pavel.ondra...@email.cz wrote: > Dear Wien2k mailing list, > > what is the needed procedure to run optic after hybrid calculation? > I've tried: > x lapw2 -hf -fermi > x optic -hf > after "run_lapw -hf -p" succesfully finished (calculated :GAP value is looking good, when compared to plain PBE), however the dielectric function does not > shift to higher energies (in comparison to the PBE run). > > Best regards > Pavel Ondračka > >___ 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
