[Wien] obtained minimal volume(Vo) is greater than experimental its
Marzieh Gh
mghoohestani18 at gmail.com
Sun May 31 07:59:46 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 .
* 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
To solve ghostBand error on P atoms L=0 by your guide, I changed case .in1c :
WFFIL EF= 0.50000 (WFFIL, WFPRI, ENFIL, SUPWF)
5.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
.
.
.
0.30 3 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
0.30 3 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
.
.
.
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 to optimize:" run_lapw -ec 0.0001
-cc 0.001 -p" from w2web
But in first step of optimization of structural parameters (a,b,c) ,
obtained minimal volume(6109.5235) is greater than experimental
(5878.8730) its.
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