Re: [Wien] question about tetra's choice of Emax
Sure, Cu has a moment in any number of cases with more or less complex band structures. This was just recalling the basic textbook model of itinerant ferromagnetism of elemental metals from the 1960's. To me the simple band structure underlying that (not too bad) model looks much like the cases where the tetra's and lapw1's automatic setting of Emax might have difficulties. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 21.11.2016 09:48, schrieb Lyudmila Dobysheva: 17.11.2016 16:47, pieper wrote: One might (correctly) expect Cu with 11 electrons for these bands to be a happy paramagnet: the spins of 10 e in the d-band compensate, and the exchange for the one in the 4s is too small to redistribute anything from there, 4s is spin balanced. Furthermore it costs too much energy to increase the 4s population above half full, the exchange gain in an unbalanced 4d is not sufficient. I don't follow your discussion, but for the sake of accuracy, I want to comment that Cu atoms have magnetic moment in the Cu oxides. Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] question about tetra's choice of Emax
17.11.2016 16:47, pieper wrote: One might (correctly) expect Cu with 11 electrons for these bands to be a happy paramagnet: the spins of 10 e in the d-band compensate, and the exchange for the one in the 4s is too small to redistribute anything from there, 4s is spin balanced. Furthermore it costs too much energy to increase the 4s population above half full, the exchange gain in an unbalanced 4d is not sufficient. I don't follow your discussion, but for the sake of accuracy, I want to comment that Cu atoms have magnetic moment in the Cu oxides. Best regards Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 432045(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ -- ___ 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] question about tetra's choice of Emax
Well, besides the :WAR nings, this is a good example for the problem.
Apparently, at Gamma there is a huge "gap" and you find only 9
eigenvalues (bands) up to 2.1 Ry (while on other k-points there are up
to 12 eigenvalues.
Thus, even the output in scf2 is "wrong", the band-range maximum of band
#10 is not 2.08 but will be "above" 2.1 (1.5+EF).
The TETRA method always integrates bandwise, ie. each band individually
and I need an energy at EVERY k-point to do this integration. In lapw2
there is a crude fix for "missing eigenvalues" (it creates an
arbitrarily large artificial eigenvalue), but in TETRA it is not done.
It might be save to calculate the "DOS" (and its integral) to some
higher energy, but it is hard to estimate up to which value it is still
save, since I would have to know the band dispersion. It could be that
(in your case ?) only near Gamma a few k-points miss the 10th band, but
in principle it could also be opposite. Since a reliable E-limit
("1.5-1.9 ?? in your case") is hard to estimate, I've chosen the "save" way.
Am 17.11.2016 um 00:55 schrieb pieper:
OK, my mistake: I didn't check the scf for :WARN - which I should have
done, at least after running into the problem.
Just for the record a brief account what happened:
-- Cofcc.struct
fcc-Co
F LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=ang
6.637022 6.637022 6.637022 90.00 90.00 90.00
ATOM 1: X=0. Y=0. Z=0.
MULT= 1 ISPLIT= 2
Co NPT= 781 R0=0.5000 RMT=2.3300 Z: 27.0
LOCAL ROT MATRIX:1.000 0.000 0.000
0.000 1.000 0.000
0.000 0.000 1.000
48 NUMBER OF SYMMETRY OPERATIONS
.
.
.
(list of sym ops)
---
Initialization via w2web, quick version, spin polarized marked, 1 k
vectors entered (probably not significant), everything else left open
(defaults). Results without any complaints in
- Cofcc.in1 ---
WFFIL EF=.600081718450 (WFFIL, WFPRI, ENFIL, SUPWF)
7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
10.30 0.000 CONT 1
1 -4.57 0.001 STOP 1
20.30 0.005 CONT 1
00.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 1.535 emin / de (emax=Ef+de) /
nband
--
scf started in w2web without any changes in the menu. It converges in 11
cycles.
When I ploted the DOS from w2web I ran into the problem of Emax.lt.E_F
Looking into the scf's is a good idea:
- Cofcc.scf1up
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Co
:e__0001: OVERALL ENERGY PARAMETER IS0.4003
OVERALL BASIS SET ON ATOM IS LAPW
:E1_0001: E( 1)=0.4003
APW+lo
:E1_0001: E( 1)= -3.7752 E(BOTTOM)= -3.806 E(TOP)= -3.744 1
2 175
LOCAL ORBITAL
:E2_0001: E( 2)=0.3944 E(BOTTOM)=0.168 E(TOP)=0.621 0
1 124
APW+lo
:E0_0001: E( 0)=0.4003
APW+lo
K= 0.0 0.0 0.01
:RKM : MATRIX SIZE39LOs: 12 RKM= 6.24 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
:EIG1: -3.7586332 -3.7586332 -3.7586332 -0.0750175
0.3973462
:EIG6: 0.39734620.39734620.47567610.4756761
:KPT : NUMBER OF K-POINTS:286
--
and
Cofcc.scf2up
:GAP : -9. Ry = -.eV ( metallic )
Bandranges (emin - emax) and occupancy:
:BAN1: 1 -3.782207 -3.758633 1.
:BAN2: 2 -3.774241 -3.758633 1.
:BAN3: 3 -3.767467 -3.758633 1.
:BAN4: 4 -0.0750180.308043 1.
:BAN5: 50.2522610.400466 1.
:BAN6: 60.3419210.531620 1.
:BAN7: 70.3973460.559086 1.
:BAN8: 80.4395010.560197 1.
:BAN9: 90.4724441.130465 0.32393899
:BAN00010: 101.0527482.086705 0.
:BAN00011: 111.3627912.100100 0.
:BAN00012: 121.4604312.100017 0.
Energy to separate low and high energystates: -0.12502
:NOE : NUMBER OF ELECTRONS = 15.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.6000786246
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
:POS001: ATOM1 X,Y,Z = 0.0 0.0 0.0 MULT= 1 ZZ= 27.000 Co
LMMAX 5
LM= 0 0 4 0 4 4 6 0 6 4
:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 7.9401(RMT=
2.3300 )
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 0.2277 3.2151 4.4719 0.0180 0. 0. 0. 1.8125 2.6594
0. 0. 0.
Q-s-low E-s-low Q-p-low
Re: [Wien] question about tetra's choice of Emax
The question is: what does your scf2up/dn files (and the scf1up/dn files say ? In case.in1 there should be an EMAX of 1.5 ? and in scf1up/dn there should be eigenvalues up to 1.5+EF ?? and in scf2up/dn there is a list of "bandranges". Are there "empty" band ranges (band which have zero occupation) ?? Of course it could simply be that you have so steep bands that one does not catch an empty band within 1.5+EF Ry. In this case one has to increase EMAX in case.in1. And yes, if this really happens, one should give a :WAR ...(and I don't think this is there yet ..., but I would need a case where this happens). Regards On 11/16/2016 12:25 PM, pieper wrote: Thanks for the quick response! Sorry, I did not fully catch the problem of consistency between what is calculated in lapw1 and integrated in tetra. However, your PS and PPS leave me worried about where things go sideways with something as simple as fcc Co should be. As for the version, my VERSION file says WIEN2k_14.2 (Release 15/10/2014) which to my knowledge is not too bad? It does not include the dynamical Emax in lapw1? With that version, kgen 1 vectors, spin-resolved, and everything else default in w2web, I get from tetra something like the file below. Emax is apparently changed to a value below E_F. I understand that this might lead to problems already in the scf because the wrong states are occupied, but in that case again I cannot rely on the DOS, even when I increase Emax in .in1 and run lapw1 ... I have to re-run the scf, correct? - Co-fcc.outputtup -- Co-fcc # IAV : 0 NPRINT : 1 2 CASES FOR DOS: ATOM L cc-Co LATTICE CONST.= 6.79300 6.79300 6.79300 FERMI ENERGY= 0.56702 48 <; NMAT <; 63 SPIN=2 NATO= 2 JATOM 1 MULT= 1 ISPLIT= 2 tot,0,1,2,D-eg,D-t2g,3 CASE 1 : ATOM NUMBER 0 COLUMN READ 0 DOSTYPE=total-DOS CASE 2 : ATOM NUMBER 1 COLUMN READ 1 DOSTYPE= 1:total We will add0 DOS-cases together: BAND LIMITS OF BAND 1 ARE -3.81359 -3.79544 BAND LIMITS OF BAND 2 ARE -3.80710 -3.79544 BAND LIMITS OF BAND 3 ARE -3.80235 -3.79544 BAND LIMITS OF BAND 4 ARE -0.07833 0.28402 BAND LIMITS OF BAND 5 ARE 0.24033 0.37076 BAND LIMITS OF BAND 6 ARE 0.32045 0.48759 BAND LIMITS OF BAND 7 ARE 0.37076 0.51438 BAND LIMITS OF BAND 8 ARE 0.40511 0.51502 BAND LIMITS OF BAND 9 ARE 0.43442 1.04422 EMAX reduced due to lower HIGHEST BAND-minimum EMIN, DE, EMAX : -0.5 0.00200 0.43442 EMIN= -0.5 EMAX= 0.43442 EFACTR=499.6948 ESTEP = 0.00200 ENERGY BAND1 THROUGH9 ENERGY CHANNEL:1 TO 468 NUMBER OF K-POINTS: 165 NUMBER OF TETRAHEDRONS: 693 # BAND9 #EF= 0.56702 NDOS= 2 NENRG= 468Gaussian bradening: 0.00300 NUMBER OF ELECTRONS UP TO EF :0. DOS in states/Ry/spin smearing 1 0.3989422748506432.00 smearing 1 0.3989422748506432.00 # ENERGY0 total-DOS1 1:total -0.5 0.00 0. 0.00 0. -0.49800 0.00 0. 0.00 0. -0.49600 0.00 0. 0.00 0. . . . -- --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 16.11.2016 07:41, schrieb Peter Blaha: The DOS is calculated up to a value for which we can guarantee that the DOS is correct and complete. Of course, the DOS up to the highest band-maximum would be non-zero, but there is a chance that some (maybe a lot) of DOS is missing and a user would not notice this and "misintewrprete" this wrong DOS. Now he can trust that the calculated DOS is ok, and if he needs higher DOS, he has to increase the emax in case.in1 and/or in case.int. PS: You are probably using an older WIEN2k version, because now we use a "dynamical" Emax in case.in1, which takes the actual EF into account. But of course in cases of very steep bands above EF, the default in1 file may still be insufficient. PPS: In your situation it could even be, that the scf calculation is "wrong", since you occupied the wrong bands Am 15.11.2016 um 19:12 schrieb pieper: Hello, mailing list, yesterday I had for the first time some dispute with the way tetra automatically chooses its input energy range. I would like to understand why the particular automatic choice of Emax was introduced. Until then it worked so well that I didn't even notice that Emax is automatically adjusted, but then I wanted to illustrate Wien2k by calculating the example fcc Ni. I took Co instead of Ni, lattice constant adjusted to 6.637, RMT to touching spheres. I used w2web for initialiazation and initiating scf, kgen with 1 vectors, spin-polarized in an FM starting configuration, no spin-orbit
Re: [Wien] question about tetra's choice of Emax
Thanks for the quick response! Sorry, I did not fully catch the problem of consistency between what is calculated in lapw1 and integrated in tetra. However, your PS and PPS leave me worried about where things go sideways with something as simple as fcc Co should be. As for the version, my VERSION file says WIEN2k_14.2 (Release 15/10/2014) which to my knowledge is not too bad? It does not include the dynamical Emax in lapw1? With that version, kgen 1 vectors, spin-resolved, and everything else default in w2web, I get from tetra something like the file below. Emax is apparently changed to a value below E_F. I understand that this might lead to problems already in the scf because the wrong states are occupied, but in that case again I cannot rely on the DOS, even when I increase Emax in .in1 and run lapw1 ... I have to re-run the scf, correct? - Co-fcc.outputtup -- Co-fcc # IAV : 0 NPRINT : 1 2 CASES FOR DOS: ATOM L cc-Co LATTICE CONST.= 6.79300 6.79300 6.79300 FERMI ENERGY= 0.56702 48 <; NMAT <; 63 SPIN=2 NATO= 2 JATOM 1 MULT= 1 ISPLIT= 2 tot,0,1,2,D-eg,D-t2g,3 CASE 1 : ATOM NUMBER 0 COLUMN READ 0 DOSTYPE=total-DOS CASE 2 : ATOM NUMBER 1 COLUMN READ 1 DOSTYPE= 1:total We will add0 DOS-cases together: BAND LIMITS OF BAND 1 ARE -3.81359 -3.79544 BAND LIMITS OF BAND 2 ARE -3.80710 -3.79544 BAND LIMITS OF BAND 3 ARE -3.80235 -3.79544 BAND LIMITS OF BAND 4 ARE -0.07833 0.28402 BAND LIMITS OF BAND 5 ARE 0.24033 0.37076 BAND LIMITS OF BAND 6 ARE 0.32045 0.48759 BAND LIMITS OF BAND 7 ARE 0.37076 0.51438 BAND LIMITS OF BAND 8 ARE 0.40511 0.51502 BAND LIMITS OF BAND 9 ARE 0.43442 1.04422 EMAX reduced due to lower HIGHEST BAND-minimum EMIN, DE, EMAX : -0.5 0.00200 0.43442 EMIN= -0.5 EMAX= 0.43442 EFACTR=499.6948 ESTEP = 0.00200 ENERGY BAND1 THROUGH9 ENERGY CHANNEL:1 TO 468 NUMBER OF K-POINTS: 165 NUMBER OF TETRAHEDRONS: 693 # BAND9 #EF= 0.56702 NDOS= 2 NENRG= 468Gaussian bradening: 0.00300 NUMBER OF ELECTRONS UP TO EF :0. DOS in states/Ry/spin smearing 1 0.3989422748506432.00 smearing 1 0.3989422748506432.00 # ENERGY0 total-DOS1 1:total -0.5 0.00 0. 0.00 0. -0.49800 0.00 0. 0.00 0. -0.49600 0.00 0. 0.00 0. . . . -- --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 16.11.2016 07:41, schrieb Peter Blaha: The DOS is calculated up to a value for which we can guarantee that the DOS is correct and complete. Of course, the DOS up to the highest band-maximum would be non-zero, but there is a chance that some (maybe a lot) of DOS is missing and a user would not notice this and "misintewrprete" this wrong DOS. Now he can trust that the calculated DOS is ok, and if he needs higher DOS, he has to increase the emax in case.in1 and/or in case.int. PS: You are probably using an older WIEN2k version, because now we use a "dynamical" Emax in case.in1, which takes the actual EF into account. But of course in cases of very steep bands above EF, the default in1 file may still be insufficient. PPS: In your situation it could even be, that the scf calculation is "wrong", since you occupied the wrong bands Am 15.11.2016 um 19:12 schrieb pieper: Hello, mailing list, yesterday I had for the first time some dispute with the way tetra automatically chooses its input energy range. I would like to understand why the particular automatic choice of Emax was introduced. Until then it worked so well that I didn't even notice that Emax is automatically adjusted, but then I wanted to illustrate Wien2k by calculating the example fcc Ni. I took Co instead of Ni, lattice constant adjusted to 6.637, RMT to touching spheres. I used w2web for initialiazation and initiating scf, kgen with 1 vectors, spin-polarized in an FM starting configuration, no spin-orbit coupling. Then I chose DOS from the Tasks menu, skipped the optional steps lapw1 and qtl, used lapw2 -qtl, configured .int to calculate just the total DOS (the default). When I proudly presented the result of dosplot to a visitor the plot ended below the Fermi energy ... Increasing Emax in .int did nothing, as the experts probably could have told me beforehand. The (in this case in my view annoying) automatic choice of Emax that kicks in is indicated in the header of .outputtup (as well as in the user guide - and yes, I know one should read it): . . . BAND LIMITS OF BAND 8 ARE 0.40511 0.51502 BAND LIMITS OF BAND 9 ARE 0.43442
Re: [Wien] question about tetra's choice of Emax
The DOS is calculated up to a value for which we can guarantee that the DOS is correct and complete. Of course, the DOS up to the highest band-maximum would be non-zero, but there is a chance that some (maybe a lot) of DOS is missing and a user would not notice this and "misintewrprete" this wrong DOS. Now he can trust that the calculated DOS is ok, and if he needs higher DOS, he has to increase the emax in case.in1 and/or in case.int. PS: You are probably using an older WIEN2k version, because now we use a "dynamical" Emax in case.in1, which takes the actual EF into account. But of course in cases of very steep bands above EF, the default in1 file may still be insufficient. PPS: In your situation it could even be, that the scf calculation is "wrong", since you occupied the wrong bands Am 15.11.2016 um 19:12 schrieb pieper: Hello, mailing list, yesterday I had for the first time some dispute with the way tetra automatically chooses its input energy range. I would like to understand why the particular automatic choice of Emax was introduced. Until then it worked so well that I didn't even notice that Emax is automatically adjusted, but then I wanted to illustrate Wien2k by calculating the example fcc Ni. I took Co instead of Ni, lattice constant adjusted to 6.637, RMT to touching spheres. I used w2web for initialiazation and initiating scf, kgen with 1 vectors, spin-polarized in an FM starting configuration, no spin-orbit coupling. Then I chose DOS from the Tasks menu, skipped the optional steps lapw1 and qtl, used lapw2 -qtl, configured .int to calculate just the total DOS (the default). When I proudly presented the result of dosplot to a visitor the plot ended below the Fermi energy ... Increasing Emax in .int did nothing, as the experts probably could have told me beforehand. The (in this case in my view annoying) automatic choice of Emax that kicks in is indicated in the header of .outputtup (as well as in the user guide - and yes, I know one should read it): . . . BAND LIMITS OF BAND 8 ARE 0.40511 0.51502 BAND LIMITS OF BAND 9 ARE 0.43442 1.04422 EMAX reduced due to lower HIGHEST BAND-minimum EMIN, DE, EMAX : -0.5 0.00200 0.43442 The problem in this case is that the 'lower highest Band-minimum' is BELOW the Fermi-energy: EF and DOS at fermi level *** 0.56702 0.00 0.00 So one MUST go back to the (in principle optional) lapw1 step with some larger Emax in .in1 (as indicated in the DOS menu and in the UG). Increasing Emax there appears to me a little clumsy since one has to guess an Emax that will generate a band with a band minimum above E_F. Why not have tetra choose Emax as the minimum of the Emax input in .int and the highest Band-MAXIMUM? --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 ___ 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.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
