[Wien] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?
David Olmsted
olmsted at berkeley.edu
Fri Mar 6 16:48:16 CET 2015
Peter,
Thank you very much.
> In case.scf2 you can find under the line :EPH and :EPL
> the "mean" energy of the P-s states. If they are not close to -0.73
> (thats where you expand P-s), change the corresponding input value.
For P-s, :EPL and :EPH are -1.34 and -0.43, mean of -0.89, fairly close to
-0.73?
Other than P-s they are not close. Al-s has -7.24, -0.34, mean of -3.79,
case.in1 has -7.65.
O-s has -1.21, -0.30, mean is -0.75, while case.in1 has -1.46. Similarly
for Al-p and P-p.
Do I need to change case.in1 for these?
> PS: If you are interested in Al-2p XPS you should do Slaters transition
state !
> Put Al 2p into the core and introduce HALF a core hole (compensated by a
> background)
I had mostly read about a supercell with one full core hole. Some of these
are certainly cells where I do not want to build a larger supercell than I
have to. Is the HALF a core hole a better choice?
Do I understand correctly that whether I use a HALF core-hole or a full one,
I then do minimization of the ionic positions again?
The user-guide says "The energy cut-off specified in lstart during init lapw
(usually -6.0 Ry) defines the separation
into core- and band-states (the latter contain both, semicore and valence)."
How do I get the Al 2p state into the core?
Do I have to change the cut-off and use .lcore, or is there some way to move
just the Al 2p state into the core?
PS There was no "reply" button in the archive except "Reply via email". I
could not find an answer as to how to reply to a post in either the Mail
Archive FAQ, or the WIEN mail archive.
Thanks,
David
---------------------------------------------------------------------------
At Thu, 05 Mar 2015 22:41:38 -0800, Peter Blaha wrote
I think you have solved the problem very well.
Due to the small P sphere and the fact, that P-s states are relatively
high in energy, the two linearization energies must be quite well
separated. (An alternative would have been to simply remove the second
l=0 line for P and change to "3" lines only:
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
1 0.30 0.000 CONT 1
1 -8.83 0.001 STOP 1
0 -0.73 0.002 CONT 1
Two more checks towards the "end of the scf cycle":
In case.scf2 you can find under the line :EPH and :EPL
the "mean" energy of the P-s states. If they are not close to -0.73
(thats where you expand P-s), change the corresponding input value.
If the energy of the P-s states has gone down in energy at the end of the
scf-cycles, you may
checkout if you can go down with this second E-s input line from +6 back to
2.0
or even
back to 0.3 (sometimes such problems are temporary).
PS: If you are interested in Al-2p XPS you should do Slaters transition
state !
Put Al 2p into the core and introduce HALF a core hole (compensated by a
background).
This gives much better core-eigenvalues that the plain DFT groundstate
eigenvalues,
typically lt. 1 % error as compared to 10 % error in comparison with
experiment.
In addition, final state screening effects are better accounted for.
Am 06.03.2015 um 00:44 schrieb David Olmsted:
Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is
a problem?
WIEN2k_14.2 (Release 15/10/2014)
Quad-Core AMD Opteron(tm) Processor 2378
Linux cluster
Intel 11.1 compilers with mkl.
The purpose of my computation is to compare predicted XPS spectra for Al 2p
electon
for different environments of the Al atom in the Al-P-O-H system.
User: beginner! My first time using WEIN2k. Moderate amount of VASP work.
Issue: ghostbands
GGA-PBE, 48 atoms, K-mesh 6x6x4, no shift. Not spin-polarized.
Initial cell and positions from relaxed GGA-PBE using VASP, same K-mesh.
RMT from w2web StructGen (3% reduction)
H 0.63
O 1.17
P 1.34
Al 1.72
RKmax 3.5 to get "effective RKmax" of 6.5 for O.
rmt(min)*kmax = 3.50000
gmin = 11.11111
gmax = 20.00000
------- metavar_v.in0
TOT XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS)
NR2V IFFT (R2V)
64 120 108 1.00 1 min IFFT-parameters, enhancement factor, iprint
---------
For default -6 Ry cutoff for core states, charge was leaking out of RMT
sphere
for P 2p states. Final iteration in metavar_v.outputst:
14 350
14 1.85E-07 1.884765E+00 -8.645384E-01 -8.645386E-01 1.72E-07
-1.67E-08 1.707034E-01 1.707034E-01
1S -153.17082 -153.17082
2S -12.78682 -12.78682
2P* -9.19366 -9.19366
2P -9.12626 -9.12626
3S -1.02668 -1.02668
3P* -0.40735 -0.40735
3P -0.40342 -0.40342
Cutoff set to -9.2 Ry. (Also tried leaving it at -6.0 Ry and touching
.lcore. Similar results.)
===============================================================
---------------------------- Question -------------------------
===============================================================
With the original case.in1 file, had messages for the P atom, L=0:
(All these messages are from the first run of LAPW2.)
metavar_v.scf2_1: QTL-B VALUE .EQ. 4951.54243 in Band of energy -6.46139
ATOM= 2 L= 0
increased 0.3 to 2.3 in case.in1, now:
QTL-B VALUE .EQ. 1347.97207 in Band of energy -4.71553 ATOM= 2 L=
0
increased it 4.3
QTL-B VALUE .EQ. 602.53449 in Band of energy -2.14697 ATOM= 2 L=
0
When I increased it to 6.3, no complaints.
The initial scf run has completed with no warnings; the position
minimization is still running.
In the mailing list search, there are suggestions to increase the (upper)
energy range to
1.3 or "even 2.0" Ry. That makes me worry about the fact that I had to
increase it to a much
larger value. Does this mean something is going wrong?
------------------------- End of question ------------------------
=========== case.in1 =============================================
WFFIL EF=.1268392143 (WFFIL, WFPRI, ENFIL, SUPWF)
3.5 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)
0 0.30 0.000 CONT 1
0 -7.65 0.001 STOP 1
1 0.30 0.000 CONT 1
1 -4.81 0.001 STOP 1
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
1 0.30 0.000 CONT 1
1 -8.83 0.001 STOP 1
0 -0.73 0.002 CONT 1
0 6.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.46 0.002 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
0.30 1 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0.30 1 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0.30 1 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
0.30 1 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -12.2 1.5 250 emin / de (emax=Ef+de) /
nband #red
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