[Wien] question about tetra's choice of Emax
pieper
pieper at ifp.tuwien.ac.at
Thu Nov 17 00:55:34 CET 2016
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 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Co NPT= 781 R0=0.00005000 RMT= 2.3300 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
.
.
.
(list of sym ops)
-------------------------------
Initialization via w2web, quick version, spin polarized marked, 10000 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 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
1 0.30 0.000 CONT 1
1 -4.57 0.001 STOP 1
2 0.30 0.005 CONT 1
0 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 1.5 35 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 IS 0.4003
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= 0.00000 0.00000 0.00000 1
:RKM : MATRIX SIZE 39LOs: 12 RKM= 6.24 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
:EIG00001: -3.7586332 -3.7586332 -3.7586332 -0.0750175
0.3973462
:EIG00006: 0.3973462 0.3973462 0.4756761 0.4756761
********************************************************
:KPT : NUMBER OF K-POINTS: 286
----------------------------------------------------------
and
------------Cofcc.scf2up --------------------------------
:GAP : -99999. Ry = -9999. eV ( metallic )
Bandranges (emin - emax) and occupancy:
:BAN00001: 1 -3.782207 -3.758633 1.00000000
:BAN00002: 2 -3.774241 -3.758633 1.00000000
:BAN00003: 3 -3.767467 -3.758633 1.00000000
:BAN00004: 4 -0.075018 0.308043 1.00000000
:BAN00005: 5 0.252261 0.400466 1.00000000
:BAN00006: 6 0.341921 0.531620 1.00000000
:BAN00007: 7 0.397346 0.559086 1.00000000
:BAN00008: 8 0.439501 0.560197 1.00000000
:BAN00009: 9 0.472444 1.130465 0.32393899
:BAN00010: 10 1.052748 2.086705 0.00000000
:BAN00011: 11 1.362791 2.100100 0.00000000
:BAN00012: 12 1.460431 2.100017 0.00000000
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: ATOM 1 X,Y,Z = 0.00000 0.00000 0.00000 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 0.0000 0.0000 0.0000 1.8125 2.6594
0.0000 0.0000 0.0000
Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
E-f-low
:EPL001: 0.0001 -3.7727 2.9953 -3.7686 0.0004 -3.7693 0.0002
-3.7677
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi
E-f-hi
:EPH001: 0.2275 0.1987 0.2198 0.3397 4.4715 0.4145 0.0179
0.4072
:CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 8.323939
:SUM : SUM OF EIGENVALUES = -9.209154185
QTL-B VALUE .EQ. 22.75945 in Band of energy 1.99144 ATOM= 1
L= 2
Check for ghostbands or EIGENVALUES BELOW XX messages
Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs !!!
NBAND in QTL-file: 9
----------------------------------------------------------------------------
So yes, there are unoccupied bands above no.9, but there is a qtl
problem with single atom of the structure ...
grep for :WAR in the scf yields the warnings one clearly should not
ignore:
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new
:WARN : QTL-B value eq. 3.98 in Band of energy 0.64376 ATOM= 1
L= 2
:WARN : QTL-B value eq. 2.97 in Band of energy 0.29294 ATOM= 1
L= 2
---
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 16:06, schrieb Peter Blaha:
> 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 10000 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 add 0 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 : -0.50000 0.00200 0.43442
>>
>> EMIN= -0.50000 EMAX= 0.43442 EFACTR= 499.99996948 ESTEP =
>> 0.00200
>> ENERGY BAND 1 THROUGH 9 ENERGY CHANNEL: 1 TO 468
>> NUMBER OF K-POINTS: 165
>> NUMBER OF TETRAHEDRONS: 693
>> # BAND 9
>> #EF= 0.56702 NDOS= 2 NENRG= 468 Gaussian bradening:
>> 0.00300
>> NUMBER OF ELECTRONS UP TO EF : 0.0000
>>
>> DOS in states/Ry/spin
>> smearing 1 0.398942274850643 2.00000000000000
>> smearing 1 0.398942274850643 2.00000000000000
>> # ENERGY 0 total-DOS 1 1:total
>> -0.50000 0.00 0.0000 0.00 0.0000
>> -0.49800 0.00 0.0000 0.00 0.0000
>> -0.49600 0.00 0.0000 0.00 0.0000
>> .
>> .
>> .
>> ------------------------------------------------------------------
>>
>>
>>
>> ---
>> 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 10000 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 : -0.50000 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
>>>>
>>>>
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