[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 00:44:25 CET 2015


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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