[Wien] obtained minimal volume(Vo) is greater than experimental its
Laurence Marks
L-marks at northwestern.edu
Sun May 31 08:21:55 CEST 2015
I suspect that you are using PBE, in which case this is expected -- lattice
parameters are normally a bit too large with this functional. If you want a
better correspondence to the bulk lattice parameters you may want to try
the PBESol or the WC functional instead. These tend to give lattice
parameters closer to experiment although they may also not do some other
things as well.
Everything depends upon exactly what you are trying to do in your work,
particularly as it appears that very high precision XRD has already been
done for this compound.
On Sun, May 31, 2015 at 12:59 AM, Marzieh Gh <mghoohestani18 at gmail.com>
wrote:
> 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
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>
--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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