[Wien] ghostBand error

Marzieh Gh mghoohestani18 at gmail.com
Wed May 27 15:35:03 CEST 2015


Dear Prof.Blaha
*	I am running wien version 12 on a machine of type 8 cores with
operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
ifort and math libraries cc.
*	The purpose of my calculations is to get quantity structure and optic.
*	I am running this case (KTiOPO4.struct) using this input

KTiOPO4
P   LATTICE,NONEQUIV.ATOMS: 1633_Pna21
MODE OF CALC=RELA unit=ang
 24.214960 12.101811 20.061341 90.000000 90.000000 90.000000
ATOM  -1: X=0.37807000 Y=0.78060000 Z=0.68800000
          MULT= 4          ISPLIT= 8
ATOM  -1:X= 0.62193000 Y=0.21940000 Z=0.18800000
ATOM  -1:X= 0.12193000 Y=0.28060000 Z=0.18800000
ATOM  -1:X= 0.87807000 Y=0.71940000 Z=0.68800000
K          NPT=  781  R0=0.00005000 RMT=    1.8000   Z: 19.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.10526000 Y=0.69900000 Z=0.93320000
          MULT= 4          ISPLIT= 8
ATOM  -2:X= 0.89474000 Y=0.30100000 Z=0.43320000
ATOM  -2:X= 0.39474000 Y=0.19900000 Z=0.43320000
ATOM  -2:X= 0.60526000 Y=0.80100000 Z=0.93320000
K          NPT=  781  R0=0.00005000 RMT=    1.8000   Z: 19.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.37290000 Y=0.50010000 Z=0.99600000
          MULT= 4          ISPLIT= 8
ATOM  -3:X= 0.62710000 Y=0.49990000 Z=0.49600000
ATOM  -3:X= 0.12710000 Y=0.00010000 Z=0.49600000
ATOM  -3:X= 0.87290000 Y=0.99990000 Z=0.99600000
Ti         NPT=  781  R0=0.00005000 RMT=    1.6300   Z: 22.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.24658000 Y=0.26950000 Z=0.74836000
          MULT= 4          ISPLIT= 8
ATOM  -4:X= 0.75342000 Y=0.73050000 Z=0.24836000
ATOM  -4:X= 0.25342000 Y=0.76950000 Z=0.24836000
ATOM  -4:X= 0.74658000 Y=0.23050000 Z=0.74836000
Ti         NPT=  781  R0=0.00005000 RMT=    1.6300   Z: 22.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.49808000 Y=0.33630000 Z=0.73970000
          MULT= 4          ISPLIT= 8
ATOM  -5:X= 0.50192000 Y=0.66370000 Z=0.23970000
ATOM  -5:X= 0.00192000 Y=0.83630000 Z=0.23970000
ATOM  -5:X= 0.99808000 Y=0.16370000 Z=0.73970000
P          NPT=  781  R0=0.00010000 RMT=    1.3200   Z: 15.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.18079000 Y=0.50200000 Z=0.48720000
          MULT= 4          ISPLIT= 8
ATOM  -6:X= 0.81921000 Y=0.49800000 Z=0.98720000
ATOM  -6:X= 0.31921000 Y=0.00200000 Z=0.98720000
ATOM  -6:X= 0.68079000 Y=0.99800000 Z=0.48720000
P          NPT=  781  R0=0.00010000 RMT=    1.3200   Z: 15.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.22480000 Y=0.96530000 Z=0.35610000
          MULT= 4          ISPLIT= 8
ATOM  -7:X= 0.77520000 Y=0.03470000 Z=0.85610000
ATOM  -7:X= 0.27520000 Y=0.46530000 Z=0.85610000
ATOM  -7:X= 0.72480000 Y=0.53470000 Z=0.35610000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.22320000 Y=0.04130000 Z=0.60970000
          MULT= 4          ISPLIT= 8
ATOM  -8:X= 0.77680000 Y=0.95870000 Z=0.10970000
ATOM  -8:X= 0.27680000 Y=0.54130000 Z=0.10970000
ATOM  -8:X= 0.72320000 Y=0.45870000 Z=0.60970000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.48590000 Y=0.48670000 Z=0.84970000
          MULT= 4          ISPLIT= 8
ATOM  -9:X= 0.51410000 Y=0.51330000 Z=0.34970000
ATOM  -9:X= 0.01410000 Y=0.98670000 Z=0.34970000
ATOM  -9:X= 0.98590000 Y=0.01330000 Z=0.84970000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.51030000 Y=0.46570000 Z=0.61700000
          MULT= 4          ISPLIT= 8
ATOM -10:X= 0.48970000 Y=0.53430000 Z=0.11700000
ATOM -10:X= 0.98970000 Y=0.96570000 Z=0.11700000
ATOM -10:X= 0.01030000 Y=0.03430000 Z=0.61700000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.40040000 Y=0.19860000 Z=0.72080000
          MULT= 4          ISPLIT= 8
ATOM -11:X= 0.59960000 Y=0.80140000 Z=0.22080000
ATOM -11:X= 0.09960000 Y=0.69860000 Z=0.22080000
ATOM -11:X= 0.90040000 Y=0.30140000 Z=0.72080000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.59340000 Y=0.19300000 Z=0.75890000
          MULT= 4          ISPLIT= 8
ATOM -12:X= 0.40660000 Y=0.80700000 Z=0.25890000
ATOM -12:X= 0.90660000 Y=0.69300000 Z=0.25890000
ATOM -12:X= 0.09340000 Y=0.30700000 Z=0.75890000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.11260000 Y=0.31060000 Z=0.45850000
          MULT= 4          ISPLIT= 8
ATOM -13:X= 0.88740000 Y=0.68940000 Z=0.95850000
ATOM -13:X= 0.38740000 Y=0.81060000 Z=0.95850000
ATOM -13:X= 0.61260000 Y=0.18940000 Z=0.45850000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -14: X=0.11130000 Y=0.69180000 Z=0.51170000
          MULT= 4          ISPLIT= 8
ATOM -14:X= 0.88870000 Y=0.30820000 Z=0.01170000
ATOM -14:X= 0.38870000 Y=0.19180000 Z=0.01170000
ATOM -14:X= 0.61130000 Y=0.80820000 Z=0.51170000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -15: X=0.25250000 Y=0.54020000 Z=0.37180000
          MULT= 4          ISPLIT= 8
ATOM -15:X= 0.74750000 Y=0.45980000 Z=0.87180000
ATOM -15:X= 0.24750000 Y=0.04020000 Z=0.87180000
ATOM -15:X= 0.75250000 Y=0.95980000 Z=0.37180000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -16: X=0.25280000 Y=0.46190000 Z=0.60080000
          MULT= 4          ISPLIT= 8
ATOM -16:X= 0.74720000 Y=0.53810000 Z=0.10080000
ATOM -16:X= 0.24720000 Y=0.96190000 Z=0.10080000
ATOM -16:X= 0.75280000 Y=0.03810000 Z=0.60080000
O          NPT=  781  R0=0.00010000 RMT=    1.4600   Z:  8.0
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 0.50000000
       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 0.00000000
       4

case .in1c  :

WFFIL  EF= 0.50000       (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)
 0   -2.30      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1   -1.08      0.002 CONT 1
 1    0.30      0.000 CONT 1
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -2.30      0.002 CONT 1
 0    0.30      0.000 CONT 1
 1   -1.08      0.002 CONT 1
 1    0.30      0.000 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.30      0.001 STOP 1
 1   -2.54      0.002 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.005 CONT 1
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0    0.30      0.000 CONT 1
 0   -4.30      0.001 STOP 1
 1   -2.54      0.002 CONT 1
 1    0.30      0.000 CONT 1
 2    0.30      0.005 CONT 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    0.30      0.000 CONT 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    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    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
K-VECTORS FROM UNIT:4  -12.5       2.5   997   emin/emax/nband
*	
*	
*	 Certainly give things like XC potential = GGA, rkmax = 5.5, size of
k-mesh = 2*4*2) and these commands :" run_lapw -ec 0.0001 -cc 0.001
-in1new 2 -p"  from  w2web

Error in LAPW2
 'l2main' - QTL-B.GT.15., Ghostbands,
error: command   /usr/local/codes/WIEN2k12/v12.1/lapw2cpara -c
lapw2.def   failed

*	The program stops at lapw2 by ghostBand error
 case.dayfile:


Calculating KTP-ESeprt9.5-in1new-CONT in
/home/nano/WIEN2k/94/KTP-2/KTP-ESeprt9.5-in1new-CONT
on localhost.localdomain with PID 17056
using WIEN2k_12.1 (Release 22/7/2012) in /usr/local/codes/WIEN2k12/v12.1


    start 	(Mon May 25 16:26:14 IRDT 2015) with lapw0 (100/99 to go)

    cycle 1 	(Mon May 25 16:26:14 IRDT 2015) 	(100/99 to go)

>   lapw0 -p	(16:26:14) starting parallel lapw0 at Mon May 25 16:26:14 IRDT 2015
-------- .machine0 : 2 processors
14.924u 1.072s 0:18.00 88.8%	0+0k 0+12696io 0pf+0w
>   lapw1  -p   -c	(16:26:32) starting parallel lapw1 at Mon May 25 16:26:32 IRDT 2015
->  starting parallel LAPW1 jobs at Mon May 25 16:26:32 IRDT 2015
running LAPW1 in parallel mode (using .machines)
2 number_of_parallel_jobs
     localhost localhost(1)      localhost(1) 355.249u 0.516s 5:59.61
98.9%	0+0k 0+139976io 0pf+0w
   Summary of lapw1para:
   localhost	 k=0	 user=1	 wallclock=415.249
356.020u 0.859s 6:00.74 98.9%	0+0k 0+140408io 0pf+0w
>   lapw2 -p   -c 	(16:32:33) running LAPW2 in parallel mode
      localhost
      localhost 10.201u 0.555s 0:11.30 95.1% 0+0k 0+28872io 0pf+0w
   Summary of lapw2para:
   localhost	 user=0	 wallclock=33.3
**  LAPW2 crashed!
10.347u 0.744s 0:12.74 86.9%	0+0k 0+34168io 0pf+0w
error: command   /usr/local/codes/WIEN2k12/v12.1/lapw2cpara -c
lapw2.def   failed

>   stop error
*	
*	
*	 This is the bottom of the scf2_1 file .
*	
:GMA  : POTENTIAL AND CHARGE CUT-OFF  12.00 Ry**.5
:POS005: ATOM   -5 POSITION = 0.49808 0.33630 0.73970  MULTIPLICITY =
4  ZZ= 15.000  P

       LMMAX 49
       LM=   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3
1  3 2 -3 2  3 3 -3 3  4 0
         4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5
2  5 3 -5 3  5 4 -5 4  5 5

        -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6

:CHA005: TOTAL VALENCE CHARGE INSIDE SPHERE   5 =     4.353638
:PCS005: PARTIAL CHARGES SPHERE =  5
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL005: 1.1288 3.1537 0.0657 0.0044 1.0513 1.0512 1.0513 0.0139
0.0100 0.0163 0.0087 0.0167
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL005:  1.0558 -7.7600    3.0283 -8.1877    0.0131 -1.2592    0.0014 -1.3533
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH005:  0.0730 -0.4387    0.1255 -0.2856    0.0526 -0.1265    0.0030 -0.1041

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ005:             0.00766     0.25364     0.01103    -0.01869       1.320




:POS006: ATOM   -6 POSITION = 0.18079 0.50200 0.48720  MULTIPLICITY =
4  ZZ= 15.000  P

       LMMAX 49
       LM=   0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3
1  3 2 -3 2  3 3 -3 3  4 0
         4 1 -4 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5
2  5 3 -5 3  5 4 -5 4  5 5

        -5 5  6 0  6 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6

:CHA006: TOTAL VALENCE CHARGE INSIDE SPHERE   6 =     4.352262
:PCS006: PARTIAL CHARGES SPHERE =  6 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL006: 1.1282 3.1527 0.0659 0.0045 1.0503 1.0521 1.0502 0.0128
0.0101 0.0168 0.0166 0.0095
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL006:  1.0555 -7.7638    3.0284 -8.1863    0.0132 -1.2579    0.0014 -1.3535
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH006:  0.0728 -0.4484    0.1243 -0.2894    0.0527 -0.1253    0.0031 -0.1008

                      QXX         QXY         QYY         QZZ       UP TO R

:VZZ006:             0.18942     0.23689    -0.40221     0.21280       1.320








   QTL-B VALUE .EQ. 7462.38602 in Band of energy  -8.12345  ATOM=    5  L=  0
    Check for ghostbands or EIGENVALUES BELOW XX messages
    Adjust your Energy-parameters for this ATOM and L (or use -in1new
switch), check RMTs  !!!


:WARN : QTL-B value eq.7462.39 in Band of energy  -8.12345  ATOM=    5  L=  0
:WARN : You should change the E-parameter for this atom and L-value in
case.in1 (or try the -in1new switch)

I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ
pages, but I couldn't solve my problem that way.

Please help me

Best regards,


-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran


More information about the Wien mailing list