[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
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