Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation
Caveat: you have to modify case.in2, not case.in2eece. Add a few spaces (2-3) before the 452, and then do runeece -p as this just does the part where case.in2eece is created. On Tue, Jan 26, 2016 at 2:51 PM, Hu, Wenhao wrote: > Hi, Prof. Laurence: > > By following your suggestion, It seems that everything is normal except > for the case.in2eece file. My case.in2eece is as follows: > > TOT EECE (TOT,FOR,QTL,EFG,FERMI) > -12.0 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave > TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) > > It seems that NE is truncated, which should be 452 here. I’ll modify it > and see what happens. > > Thank you very much for your help, > Wenhao > > > Hard to say. Thoughts: > > > > Check case.scf2up/dn and look at the Cr d-occupancy > > > > grep :EORB *scforb* > > If everything is zero then no orbital terms were being applied. > > > > Check case.vorbup/dn -- non zero terms? > > > > Check case.scforbup/dn > > Last line should be > >PRATT mixing scheme with 1.000 > > > > head case.in2eece > > > > Check that the number of electrons is right. There is a bug with how this > > file is created which can lead to problems. In one case I have it is > > TOT EECE (TOT,FOR,QTL,EFG,FERMI) > > -9.0 592.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 > > > > and the corresponding first two lines in case.in2 are > > TOT (FOR,FOR,QTL,EFG,FERMI) > > -12.0 592.0 0.50 0.05EMIN, NE, ESEPERMIN, > ESEPER0 > > > > Here the 592 is what matters. If it has got truncated add some spaces > > before it in case.in2. > > > > > > > > > > > > On Tue, Jan 26, 2016 at 1:36 PM, Hu, Wenhao wrote: > > > > > Hi, Prof. Laurence: > > > > > > No, I don’t include the SO effect. The orbital potential is applied in > > > lapw1. Basically, I’m using the -eece flag of runs_lapw. The program > flow > > > is as follows: > > > > > > > (runeece_lapw) options: -p > > > Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c > > > Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d > > > Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c > > > Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d > > > Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece > > > Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d > > > Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece > > > Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d > > > Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece > > > Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p > > > Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p > > > Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb > > > Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p > > > Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c > > > Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c > > > Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c > > > Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d > > > Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c > > > Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d > > > Sun Jan 24 15:03:29 CST 2016> (x) lcore -up > > > Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn > > > > > > My case.ineece setup is as follows: > > > -12.0 1 emin natom > > > 32 1 2 iatom nlorb lorb > > > HYBR HYBR / EECE mode > > > 1.00 amount of exact exchange > > > > > > where 32 is the index of chromium. > > > > > > Best, > > > Wenhao > > > > > > > > > ___ > > > 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 > > > > > > > > > > > > > -- > > Professor Laurence Marks > > Department of Materials Science and Engineering > > Northwestern University > > www.numis.northwestern.edu > > Corrosion in 4D: 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 > ___ > 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 > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: 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 ___ 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] Basic question about DOS of onsite-hybrid functional calculation
Hi, Prof. Laurence: By following your suggestion, It seems that everything is normal except for the case.in2eece file. My case.in2eece is as follows: TOT EECE (TOT,FOR,QTL,EFG,FERMI) -12.0 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave TETRA0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) It seems that NE is truncated, which should be 452 here. I’ll modify it and see what happens. Thank you very much for your help, Wenhao > Hard to say. Thoughts: > > Check case.scf2up/dn and look at the Cr d-occupancy > > grep :EORB *scforb* > If everything is zero then no orbital terms were being applied. > > Check case.vorbup/dn -- non zero terms? > > Check case.scforbup/dn > Last line should be >PRATT mixing scheme with 1.000 > > head case.in2eece > > Check that the number of electrons is right. There is a bug with how this > file is created which can lead to problems. In one case I have it is > TOT EECE (TOT,FOR,QTL,EFG,FERMI) > -9.0 592.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 > > and the corresponding first two lines in case.in2 are > TOT (FOR,FOR,QTL,EFG,FERMI) > -12.0 592.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 > > Here the 592 is what matters. If it has got truncated add some spaces > before it in case.in2. > > > > > > On Tue, Jan 26, 2016 at 1:36 PM, Hu, Wenhao wrote: > > > Hi, Prof. Laurence: > > > > No, I don’t include the SO effect. The orbital potential is applied in > > lapw1. Basically, I’m using the -eece flag of runs_lapw. The program flow > > is as follows: > > > > > (runeece_lapw) options: -p > > Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c > > Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d > > Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c > > Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d > > Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece > > Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d > > Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece > > Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d > > Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece > > Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p > > Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p > > Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb > > Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p > > Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c > > Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c > > Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c > > Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d > > Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c > > Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d > > Sun Jan 24 15:03:29 CST 2016> (x) lcore -up > > Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn > > > > My case.ineece setup is as follows: > > -12.0 1 emin natom > > 32 1 2 iatom nlorb lorb > > HYBR HYBR / EECE mode > > 1.00 amount of exact exchange > > > > where 32 is the index of chromium. > > > > Best, > > Wenhao > > > > > > ___ > > 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 > > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: 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 ___ 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] Basic question about DOS of onsite-hybrid functional calculation
Hard to say. Thoughts: Check case.scf2up/dn and look at the Cr d-occupancy grep :EORB *scforb* If everything is zero then no orbital terms were being applied. Check case.vorbup/dn -- non zero terms? Check case.scforbup/dn Last line should be PRATT mixing scheme with 1.000 head case.in2eece Check that the number of electrons is right. There is a bug with how this file is created which can lead to problems. In one case I have it is TOT EECE (TOT,FOR,QTL,EFG,FERMI) -9.0 592.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 and the corresponding first two lines in case.in2 are TOT (FOR,FOR,QTL,EFG,FERMI) -12.0 592.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 Here the 592 is what matters. If it has got truncated add some spaces before it in case.in2. On Tue, Jan 26, 2016 at 1:36 PM, Hu, Wenhao wrote: > Hi, Prof. Laurence: > > No, I don’t include the SO effect. The orbital potential is applied in > lapw1. Basically, I’m using the -eece flag of runs_lapw. The program flow > is as follows: > > > (runeece_lapw) options: -p > Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c > Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d > Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c > Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d > Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece > Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d > Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece > Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d > Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece > Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p > Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p > Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb > Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p > Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c > Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c > Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c > Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d > Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c > Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d > Sun Jan 24 15:03:29 CST 2016> (x) lcore -up > Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn > > My case.ineece setup is as follows: > -12.0 1 emin natom > 32 1 2 iatom nlorb lorb > HYBR HYBR / EECE mode > 1.00 amount of exact exchange > > where 32 is the index of chromium. > > Best, > Wenhao > > > ___ > 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 > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: 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 ___ 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] Basic question about DOS of onsite-hybrid functional calculation
Hi, Prof. Laurence: No, I don’t include the SO effect. The orbital potential is applied in lapw1. Basically, I’m using the -eece flag of runs_lapw. The program flow is as follows: > (runeece_lapw) options: -p Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d Sun Jan 24 15:03:29 CST 2016> (x) lcore -up Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn My case.ineece setup is as follows: -12.0 1 emin natom 32 1 2 iatom nlorb lorb HYBR HYBR / EECE mode 1.00 amount of exact exchange where 32 is the index of chromium. Best, Wenhao ___ 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] Basic question about DOS of onsite-hybrid functional calculation
That looks converged. Are you using -so, or is the orbital potential being applied in lapw1? (Look for lapw1 -up -orb lines in :log). On Tue, Jan 26, 2016 at 11:43 AM, Hu, Wenhao wrote: > Hi, Prof. Laurence: > > This result is converged to large extent with respect to force, charge and > energy. The forces on individual atoms are all below 0.5 and the total > force in z is 3.5, which is the direction without symmetry. The :MV flag > gives the following information: > > :MVORD NDM 100 L1 1.324705E-06 % 1.9515E+00 > :MVORD NDM 100 L1 5.048483E-07 % 7.4904E-01 > :MVORD NDM 100 L1 5.945770E-07 % 8.E-01 > :MVORD NDM 100 L1 1.812394E-06 % 2.7020E+00 > :MVORD NDM 100 L1 4.148287E-07 % 6.2033E-01 > :MVORD NDM 100 L1 7.931515E-07 % 1.1769E+00 > :MVORD NDM 100 L1 5.749884E-07 % 8.5153E-01 > :MVORD NDM 100 L1 2.831283E-07 % 4.1772E-01 > :MVORD NDM 100 L1 2.054397E-07 % 3.0163E-01 > :MVORD NDM 100 L1 1.773378E-07 % 2.6035E-01 > > Best, > Wenhao > > > > Did you fully converge the calculation or just do one iteration? You have > > to fully converge. Also, what does "grep :MV case.scf | tail" give? > > > > On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao > wrote: > > > > > Hi, all: > > > > > > I have a basic question on the DOS calculation of onsite-hybrid > functional > > > (ONF) calculation. When I check the UG, I can’t find any notes about > the > > > DOS plotting of ONF, so I assume the program flow is the same in ONF as > > > normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I > > > compare the DOS from ONF and pure PBE-GGA calculations, I find that > there’s > > > no any change in the selected orbitals with ONF. This stays even when I > > > change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can > > > anyone tell me whether the way I use lapw2 is wrong? > > > > > > Some details about my calculations: > > > I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d > orbitals > > > of Cr is treated with ONF. HYBR mode is used. > > > > > > If any further information is needed, please let me know. > > > > > > Thanks, > > > Wenhao > > > ___ > > > 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 > > > > > > > > > > > > > -- > > Professor Laurence Marks > > Department of Materials Science and Engineering > > Northwestern University > > www.numis.northwestern.edu > > Corrosion in 4D: 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 > ___ > 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 > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: 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 ___ 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] Basic question about DOS of onsite-hybrid functional calculation
Hi, Prof. Laurence: This result is converged to large extent with respect to force, charge and energy. The forces on individual atoms are all below 0.5 and the total force in z is 3.5, which is the direction without symmetry. The :MV flag gives the following information: :MVORD NDM 100 L1 1.324705E-06 % 1.9515E+00 :MVORD NDM 100 L1 5.048483E-07 % 7.4904E-01 :MVORD NDM 100 L1 5.945770E-07 % 8.E-01 :MVORD NDM 100 L1 1.812394E-06 % 2.7020E+00 :MVORD NDM 100 L1 4.148287E-07 % 6.2033E-01 :MVORD NDM 100 L1 7.931515E-07 % 1.1769E+00 :MVORD NDM 100 L1 5.749884E-07 % 8.5153E-01 :MVORD NDM 100 L1 2.831283E-07 % 4.1772E-01 :MVORD NDM 100 L1 2.054397E-07 % 3.0163E-01 :MVORD NDM 100 L1 1.773378E-07 % 2.6035E-01 Best, Wenhao > Did you fully converge the calculation or just do one iteration? You have > to fully converge. Also, what does "grep :MV case.scf | tail" give? > > On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao wrote: > > > Hi, all: > > > > I have a basic question on the DOS calculation of onsite-hybrid functional > > (ONF) calculation. When I check the UG, I can’t find any notes about the > > DOS plotting of ONF, so I assume the program flow is the same in ONF as > > normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I > > compare the DOS from ONF and pure PBE-GGA calculations, I find that there’s > > no any change in the selected orbitals with ONF. This stays even when I > > change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can > > anyone tell me whether the way I use lapw2 is wrong? > > > > Some details about my calculations: > > I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals > > of Cr is treated with ONF. HYBR mode is used. > > > > If any further information is needed, please let me know. > > > > Thanks, > > Wenhao > > ___ > > 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 > > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University > www.numis.northwestern.edu > Corrosion in 4D: 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 ___ 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] Basic question about DOS of onsite-hybrid functional calculation
Did you fully converge the calculation or just do one iteration? You have to fully converge. Also, what does "grep :MV case.scf | tail" give? On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao wrote: > Hi, all: > > I have a basic question on the DOS calculation of onsite-hybrid functional > (ONF) calculation. When I check the UG, I can’t find any notes about the > DOS plotting of ONF, so I assume the program flow is the same in ONF as > normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I > compare the DOS from ONF and pure PBE-GGA calculations, I find that there’s > no any change in the selected orbitals with ONF. This stays even when I > change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can > anyone tell me whether the way I use lapw2 is wrong? > > Some details about my calculations: > I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals > of Cr is treated with ONF. HYBR mode is used. > > If any further information is needed, please let me know. > > Thanks, > Wenhao > ___ > 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 > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: 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 ___ 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