[Wien] Ghostbands: pushed energy range in case.in1 to 6.3, does this mean there is a problem?
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Mar 6 07:38:50 CET 2015
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 ------------------------------
>
> The FAQ mentions the data from scf1, so here that is:
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P
> :e__0002: OVERALL ENERGY PARAMETER IS -0.0732
> OVERALL BASIS SET ON ATOM IS LAPW
> :E1_0002: E( 1)= -0.0732
> APW+lo
> :E1_0002: E( 1)= -8.6799 E(BOTTOM)= -8.929 E(TOP)= -8.431 0 1
> 126
> LOCAL ORBITAL
> :E0_0002: E( 0)= -0.7300 E(BOTTOM)= -1.251 E(TOP)= -200.000 2 -1
> 166
> APW+lo
> :E0_0002: E( 0)= 6.3000
> LOCAL ORBITAL
>
>
> The case.struct and case.in1 files follow below.
>
> Thanks,
> David
>
> olmsted at berkeley.edu
> group of Mark Asta
>
> David Olmsted
> Assistant Research Engineer
> Materials Science and Engineering
> 210 Hearst Memorial Mining Building
> University of California
> Berkeley, CA 94720-1760
>
>
> ================== case.struct ===========================
> metavar_v
>
> P 12 14_P21/n
> RELA
> 9.787912 18.527587 15.955713 90.000000 91.334564 90.000000
> ATOM -1: X=0.40732795 Y=0.32651476 Z=0.28976316
> MULT= 4 ISPLIT= 8
> -1: X=0.59267205 Y=0.67348524 Z=0.71023684
> -1: X=0.09267205 Y=0.82651476 Z=0.21023684
> -1: X=0.90732795 Y=0.17348524 Z=0.78976316
> Al NPT= 781 R0=0.00010000 RMT= 1.7200 Z: 13.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -2: X=0.90740105 Y=0.14392189 Z=0.17505642
> MULT= 4 ISPLIT= 8
> -2: X=0.09259895 Y=0.85607811 Z=0.82494358
> -2: X=0.59259895 Y=0.64392189 Z=0.32494358
> -2: X=0.40740105 Y=0.35607811 Z=0.67505642
> P NPT= 781 R0=0.00010000 RMT= 1.3400 Z: 15.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.18051105 Y=0.17702773 Z=0.24558658
> MULT= 4 ISPLIT= 8
> -3: X=0.81948895 Y=0.82297227 Z=0.75441342
> -3: X=0.31948895 Y=0.67702773 Z=0.25441342
> -3: X=0.68051105 Y=0.32297227 Z=0.74558658
> O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.87041860 Y=0.20768838 Z=0.00775131
> MULT= 4 ISPLIT= 8
> -4: X=0.12958140 Y=0.79231162 Z=0.99224869
> -4: X=0.62958140 Y=0.70768838 Z=0.49224869
> -4: X=0.37041860 Y=0.29231162 Z=0.50775131
> O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.70101255 Y=0.20706922 Z=0.28467272
> MULT= 4 ISPLIT= 8
> -5: X=0.29898745 Y=0.79293078 Z=0.71532728
> -5: X=0.79898745 Y=0.70706922 Z=0.21532728
> -5: X=0.20101255 Y=0.29293078 Z=0.78467272
> O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.87954320 Y=0.98599620 Z=0.16978428
> MULT= 4 ISPLIT= 8
> -6: X=0.12045680 Y=0.01400380 Z=0.83021572
> -6: X=0.62045680 Y=0.48599620 Z=0.33021572
> -6: X=0.37954320 Y=0.51400380 Z=0.66978428
> O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.11471143 Y=0.44235098 Z=0.26980014
> MULT= 4 ISPLIT= 8
> -7: X=0.88528857 Y=0.55764902 Z=0.73019986
> -7: X=0.38528857 Y=0.94235098 Z=0.23019986
> -7: X=0.61471143 Y=0.05764902 Z=0.76980014
> O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.45235906 Y=0.35662746 Z=0.06686154
> MULT= 4 ISPLIT= 8
> -8: X=0.54764094 Y=0.64337254 Z=0.93313846
> -8: X=0.04764094 Y=0.85662746 Z=0.43313846
> -8: X=0.95235906 Y=0.14337254 Z=0.56686154
> O NPT= 781 R0=0.00010000 RMT= 1.1700 Z: 8.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -9: X=0.16438936 Y=0.54110395 Z=0.25722319
> MULT= 4 ISPLIT= 8
> -9: X=0.83561064 Y=0.45889605 Z=0.74277681
> -9: X=0.33561064 Y=0.04110395 Z=0.24277681
> -9: X=0.66438936 Y=0.95889605 Z=0.75722319
> H NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 1.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -10: X=0.93237881 Y=0.43889172 Z=0.30403224
> MULT= 4 ISPLIT= 8
> -10: X=0.06762119 Y=0.56110828 Z=0.69596776
> -10: X=0.56762119 Y=0.93889172 Z=0.19596776
> -10: X=0.43237881 Y=0.06110828 Z=0.80403224
> H NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 1.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -11: X=0.31557950 Y=0.33817070 Z=0.98607008
> MULT= 4 ISPLIT= 8
> -11: X=0.68442050 Y=0.66182930 Z=0.01392992
> -11: X=0.18442050 Y=0.83817070 Z=0.51392992
> -11: X=0.81557950 Y=0.16182930 Z=0.48607008
> H NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 1.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.61281722 Y=0.31450880 Z=0.02582728
> MULT= 4 ISPLIT= 8
> -12: X=0.38718278 Y=0.68549120 Z=0.97417272
> -12: X=0.88718278 Y=0.81450880 Z=0.47417272
> -12: X=0.11281722 Y=0.18549120 Z=0.52582728
> H NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 1.00000
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 4 NUMBER OF SYMMETRY OPERATIONS
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 0 0 0.50000000
> 0 1 0 0.50000000
> 0 0-1 0.50000000
> 3
> 1 0 0 0.50000000
> 0-1 0 0.50000000
> 0 0 1 0.50000000
> 4
> ============================ 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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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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