[Wien] band structure plot problem again
Thanks. I have plotted it out. Thanks very much. wangjingjing at ciac.jl.cn ??2011-11-14
[Wien] Lamp1 problem
> Dear Users: In the first iteration of SCF , the calculation stoped due to error in lamp1. The error information is: 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -2.41600 E-top -200.0 I know this error has occured several time before in the wien2k email. But no answer was given. I have tried different energy parameter but it did not help. Thanks in advance for any suggestions! Best, Jinjun Ren start (Mo 14. Nov 17:19:38 CET 2011) with lapw0 (40/99 to go) cycle 1 (Mo 14. Nov 17:19:38 CET 2011) (40/99 to go) > lapw0 (17:19:39) 4.580u 0.092s 0:10.54 44.3% 0+0k 0+864io 0pf+0w > lapw1 (17:19:50) 0.532u 0.012s 0:00.86 62.7% 0+0k 0+32io 0pf+0w > stop error input file: WFFIL(WFPRI, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.50 0.001 STOP 1 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 10.30 0.000 CONT 1 0.302 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.030 emin/emax/nband #red output1: Title 0 H TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS3 0.22201 0.0 0.0 0.11101 0.19227 0.0 0.0 0.0 0.07498 4.50428 0.0 0.0 -2.60055 5.20110 0.0 0.0 0.0 13.33769 :E0_0001: E( 0)=0.3000 APW+lo structure file Title H LATTICE,NONEQUIV.ATOMS: 3194_P63/mmc MODE OF CALC=RELA unit=ang 5.201095 5.201095 13.337692 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 4 -1: X=0. Y=0. Z=0.5000 Li NPT= 781 R0=0.0001 RMT=2.1900 Z: 3.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.6667 Z=0.2500 MULT= 6 ISPLIT= 4 -2: X=0.6667 Y=0. Z=0.7500 -2: X=0. Y=0. Z=0.7500 -2: X=0.3334 Y=0.6667 Z=0.2500 -2: X=0. Y=0. Z=0.2500 -2: X=0.6667 Y=0.3334 Z=0.7500 B NPT= 781 R0=0.0001 RMT=1.4600 Z: 5.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0.6667 Z=0.7500 MULT= 6 ISPLIT= 4 -3: X=0.6667 Y=0. Z=0.2500 -3: X=0. Y=0. Z=0.2500 -3: X=0.3334 Y=0.6667 Z=0.7500 -3: X=0. Y=0. Z=0.7500 -3: X=0.6667 Y=0.3334 Z=0.2500 C NPT= 781 R0=0.0001 RMT=1.4600 Z: 6.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. -1 1 0 0. 0 0-1 0. 1 -1 1 0 0. -1 0 0 0. 0 0 1 0. 2 -1 0 0 0. 0-1 0 0. 0 0-1 0. 3 -1 1 0 0. 0 1 0 0. 0 0 1 0. 4 0-1 0 0. -1 0 0 0. 0 0 1 0. 5 0 1 0 0. -1 1 0 0. 0 0-1 0. 6 0-1 0 0. 1-1 0 0. 0 0 1 0. 7 0 1 0 0. 1 0 0 0. 0 0-1 0. 8 1-1 0 0. 0-1 0 0. 0 0-1 0. 9 1 0 0 0. 0 1 0 0. 0 0 1 0. 10 1-1 0 0. 1 0 0 0. 0 0-1 0. 11 1 0 0 0. 1-1 0 0. 0 0 1 0. 12 0 1 0 0. -1 1 0 0. 0 0 1 0.5000 13 0-1 0 0. 1-1 0 0. 0 0-1 0.5000 14 -1 1 0 0. 0 1 0 0. 0 0-1 0.5000 15 -1 0 0 0. -1 1 0 0. 0 0 1 0.5000 16 0 1 0 0. 1 0 0 0. 0 0 1 0.5000 17 0-1 0 0. -1 0 0 0. 0 0-1 0.5000 18 1-1 0 0. 0-1 0 0. 0 0 1 0.5000 19 1 0 0 0. 0 1 0 0. 0 0-1 0.5000 20 -1 1 0 0. -1 0 0 0. 0 0-1 0.5000 21 -1 0 0 0. 0-1 0 0. 0 0 1 0.5000 22 1-1 0 0. 1 0 0 0. 0 0 1 0.5000 23 1 0 0 0. 1-1 0 0. 0 0-1 0.5000 24
[Wien] Lamp1 problem
User Error ! Read your struct file, and you will see lines such as: -2: X=0.6667 Y=0. Z=0.7500 -2: X=0. Y=0. Z=0.7500 This is a standard user error when not employing precise positions in hexagonal when converting a cif. Your initialization would not have worked but you probably ignored the errors. On Mon, Nov 14, 2011 at 10:44 AM, Jinjan Ren wrote: >> Dear Users: > ? ? ? ? ?In the first iteration of SCF , the calculation stoped due to error > ? ? ? ? ?in lamp1. The error information is: > > ? ? ? ? ? ?'SELECT' - no energy limits found for L= 0 > ?'SELECT' - E-bottom ? -2.41600 ? E-top -200.0 > > ? ? ? I know this error has occured several time before in the wien2k email. > ? ? ? But no answer was given. ?I have tried different energy parameter but > ? ? ? it did not help. Thanks in advance for any suggestions! > Best, > Jinjun Ren > > > > ? ?start ? ? ? (Mo 14. Nov 17:19:38 CET 2011) with lapw0 (40/99 to go) > > ? ?cycle 1 ? ? (Mo 14. Nov 17:19:38 CET 2011) ?(40/99 to go) > >> ? lapw0 ? ? ? (17:19:39) 4.580u 0.092s 0:10.54 44.3% ?0+0k 0+864io 0pf+0w >> ? lapw1 ? ? ? (17:19:50) 0.532u 0.012s 0:00.86 62.7% ?0+0k 0+32io 0pf+0w > >> ? stop error > > > > ?input file: > > WFFIL ? ? ? ?(WFPRI, SUPWF) > ?7.00 ? ? ? 10 ? ?4 (R-MT*K-MAX; MAX L IN WF, V-NMT > ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?0 ? -3.50 ? ? ?0.001 STOP 1 > ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) > ?0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > K-VECTORS FROM UNIT:4 ? -9.0 ? ? ? 2.0 ? ?30 ? emin/emax/nband #red > > > > > output1: > > > > Title > 0 ? ? ? ? H ? ? ?TYPE LATTICE ASSUMED > ? ? ? ? ?RELA-CALCULATION > > ? ? ? ? ?R-MT TIMES K-MAX IS 7.00 > ? ? ? ? ?MAX L IS 10 ? ? MAX L IN NONSPHERICAL MATRIXELEMENTS: ?4 > ?NUMBER OF ATOMS IS ? ?3 > ? 0.22201 ? 0.0 ? 0.0 > ? 0.11101 ? 0.19227 ? 0.0 > ? 0.0 ? 0.0 ? 0.07498 > ? 4.50428 ? 0.0 ? 0.0 > ?-2.60055 ? 5.20110 ? 0.0 > ? 0.0 ? 0.0 ?13.33769 > :E0_0001: E( 0)= ? ?0.3000 > ? ? ? ? ? ? APW+lo > > > structure file > > > Title > H ? LATTICE,NONEQUIV.ATOMS: ?3194_P63/mmc > MODE OF CALC=RELA unit=ang > ?5.201095 ?5.201095 13.337692 90.00 90.00120.00 > ATOM ?-1: X=0. Y=0. Z=0. > ? ? ? ? ?MULT= 2 ? ? ? ? ?ISPLIT= 4 > ? ? ?-1: X=0. Y=0. Z=0.5000 > Li ? ? ? ? NPT= ?781 ?R0=0.0001 RMT= ? ?2.1900 ? Z: ?3.0 > LOCAL ROT MATRIX: ? ?1.000 0.000 0.000 > ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000 > ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 > ATOM ?-2: X=0. Y=0.6667 Z=0.2500 > ? ? ? ? ?MULT= 6 ? ? ? ? ?ISPLIT= 4 > ? ? ?-2: X=0.6667 Y=0. Z=0.7500 > ? ? ?-2: X=0. Y=0. Z=0.7500 > ? ? ?-2: X=0.3334 Y=0.6667 Z=0.2500 > ? ? ?-2: X=0. Y=0. Z=0.2500 > ? ? ?-2: X=0.6667 Y=0.3334 Z=0.7500 > B ? ? ? ? ?NPT= ?781 ?R0=0.0001 RMT= ? ?1.4600 ? Z: ?5.0 > LOCAL ROT MATRIX: ? ?1.000 0.000 0.000 > ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000 > ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 > ATOM ?-3: X=0. Y=0.6667 Z=0.7500 > ? ? ? ? ?MULT= 6 ? ? ? ? ?ISPLIT= 4 > ? ? ?-3: X=0.6667 Y=0. Z=0.2500 > ? ? ?-3: X=0. Y=0. Z=0.2500 > ? ? ?-3: X=0.3334 Y=0.6667 Z=0.7500 > ? ? ?-3: X=0. Y=0. Z=0.7500 > ? ? ?-3: X=0.6667 Y=0.3334 Z=0.2500 > C ? ? ? ? ?NPT= ?781 ?R0=0.0001 RMT= ? ?1.4600 ? Z: ?6.0 > LOCAL ROT MATRIX: ? ?1.000 0.000 0.000 > ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000 > ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 > ?24 ? ? ?NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0. > -1 1 0 0. > ?0 0-1 0. > ? ? ? 1 > -1 1 0 0. > -1 0 0 0. > ?0 0 1 0. > ? ? ? 2 > -1 0 0 0. > ?0-1 0 0. > ?0 0-1 0. > ? ? ? 3 > -1 1 0 0. > ?0 1 0 0. > ?0 0 1 0. > ? ? ? 4 > ?0-1 0 0. > -1 0 0 0. > ?0 0 1 0. > ? ? ? 5 > ?0 1 0 0. > -1 1 0 0. > ?0 0-1 0. > ? ? ? 6 > ?0-1 0 0. > ?1-1 0 0. > ?0 0 1 0. > ? ? ? 7 > ?0 1 0 0. > ?1 0 0 0. > ?0 0-1 0. > ? ? ? 8 > ?1-1 0 0. > ?0-1 0 0. > ?0 0-1 0. > ? ? ? 9 > ?1 0 0 0. > ?0 1 0 0. > ?0 0 1 0. > ? ? ?10 > ?1-1 0 0. > ?1 0 0 0. > ?0 0-1 0. > ? ? ?11 > ?1 0 0 0. > ?1-1 0 0. > ?0 0 1 0. > ? ? ?12 > ?0 1 0 0. > -1 1 0 0. > ?0 0 1 0.5000 > ? ? ?13 > ?0-1 0 0. > ?1-1 0 0. > ?0 0-1 0.5000 > ? ? ?14 > -1 1 0 0. > ?0 1 0 0.000
[Wien] Lamp1 problem
In case it is not obvious, you need to change 0.6667 to 0.7 in the cif file first. On Mon, Nov 14, 2011 at 11:00 AM, Laurence Marks wrote: > User Error ! > > Read your struct file, and you will see lines such as: > > ? ? -2: X=0.6667 Y=0. Z=0.7500 > ? ? -2: X=0. Y=0. Z=0.7500 > > This is a standard user error when not employing precise positions in > hexagonal when converting a cif. Your initialization would not have > worked but you probably ignored the errors. > > On Mon, Nov 14, 2011 at 10:44 AM, Jinjan Ren wrote: >>> Dear Users: >> ? ? ? ? ?In the first iteration of SCF , the calculation stoped due to error >> ? ? ? ? ?in lamp1. The error information is: >> >> ? ? ? ? ? ?'SELECT' - no energy limits found for L= 0 >> ?'SELECT' - E-bottom ? -2.41600 ? E-top -200.0 >> >> ? ? ? I know this error has occured several time before in the wien2k email. >> ? ? ? But no answer was given. ?I have tried different energy parameter but >> ? ? ? it did not help. Thanks in advance for any suggestions! >> Best, >> Jinjun Ren >> >> >> >> ? ?start ? ? ? (Mo 14. Nov 17:19:38 CET 2011) with lapw0 (40/99 to go) >> >> ? ?cycle 1 ? ? (Mo 14. Nov 17:19:38 CET 2011) ?(40/99 to go) >> >>> ? lapw0 ? ? ? (17:19:39) 4.580u 0.092s 0:10.54 44.3% ?0+0k 0+864io 0pf+0w >>> ? lapw1 ? ? ? (17:19:50) 0.532u 0.012s 0:00.86 62.7% ?0+0k 0+32io 0pf+0w >> >>> ? stop error >> >> >> >> ?input file: >> >> WFFIL ? ? ? ?(WFPRI, SUPWF) >> ?7.00 ? ? ? 10 ? ?4 (R-MT*K-MAX; MAX L IN WF, V-NMT >> ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) >> ?0 ? ?0.30 ? ? ?0.000 CONT 1 >> ?0 ? -3.50 ? ? ?0.001 STOP 1 >> ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) >> ?0 ? ?0.30 ? ? ?0.000 CONT 1 >> ?1 ? ?0.30 ? ? ?0.000 CONT 1 >> ?0.30 ? ?2 ?0 ? ? ?(GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) >> ?0 ? ?0.30 ? ? ?0.000 CONT 1 >> ?1 ? ?0.30 ? ? ?0.000 CONT 1 >> K-VECTORS FROM UNIT:4 ? -9.0 ? ? ? 2.0 ? ?30 ? emin/emax/nband #red >> >> >> >> >> output1: >> >> >> >> Title >> 0 ? ? ? ? H ? ? ?TYPE LATTICE ASSUMED >> ? ? ? ? ?RELA-CALCULATION >> >> ? ? ? ? ?R-MT TIMES K-MAX IS 7.00 >> ? ? ? ? ?MAX L IS 10 ? ? MAX L IN NONSPHERICAL MATRIXELEMENTS: ?4 >> ?NUMBER OF ATOMS IS ? ?3 >> ? 0.22201 ? 0.0 ? 0.0 >> ? 0.11101 ? 0.19227 ? 0.0 >> ? 0.0 ? 0.0 ? 0.07498 >> ? 4.50428 ? 0.0 ? 0.0 >> ?-2.60055 ? 5.20110 ? 0.0 >> ? 0.0 ? 0.0 ?13.33769 >> :E0_0001: E( 0)= ? ?0.3000 >> ? ? ? ? ? ? APW+lo >> >> >> structure file >> >> >> Title >> H ? LATTICE,NONEQUIV.ATOMS: ?3194_P63/mmc >> MODE OF CALC=RELA unit=ang >> ?5.201095 ?5.201095 13.337692 90.00 90.00120.00 >> ATOM ?-1: X=0. Y=0. Z=0. >> ? ? ? ? ?MULT= 2 ? ? ? ? ?ISPLIT= 4 >> ? ? ?-1: X=0. Y=0. Z=0.5000 >> Li ? ? ? ? NPT= ?781 ?R0=0.0001 RMT= ? ?2.1900 ? Z: ?3.0 >> LOCAL ROT MATRIX: ? ?1.000 0.000 0.000 >> ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000 >> ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 >> ATOM ?-2: X=0. Y=0.6667 Z=0.2500 >> ? ? ? ? ?MULT= 6 ? ? ? ? ?ISPLIT= 4 >> ? ? ?-2: X=0.6667 Y=0. Z=0.7500 >> ? ? ?-2: X=0. Y=0. Z=0.7500 >> ? ? ?-2: X=0.3334 Y=0.6667 Z=0.2500 >> ? ? ?-2: X=0. Y=0. Z=0.2500 >> ? ? ?-2: X=0.6667 Y=0.3334 Z=0.7500 >> B ? ? ? ? ?NPT= ?781 ?R0=0.0001 RMT= ? ?1.4600 ? Z: ?5.0 >> LOCAL ROT MATRIX: ? ?1.000 0.000 0.000 >> ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000 >> ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 >> ATOM ?-3: X=0. Y=0.6667 Z=0.7500 >> ? ? ? ? ?MULT= 6 ? ? ? ? ?ISPLIT= 4 >> ? ? ?-3: X=0.6667 Y=0. Z=0.2500 >> ? ? ?-3: X=0. Y=0. Z=0.2500 >> ? ? ?-3: X=0.3334 Y=0.6667 Z=0.7500 >> ? ? ?-3: X=0. Y=0. Z=0.7500 >> ? ? ?-3: X=0.6667 Y=0.3334 Z=0.2500 >> C ? ? ? ? ?NPT= ?781 ?R0=0.0001 RMT= ? ?1.4600 ? Z: ?6.0 >> LOCAL ROT MATRIX: ? ?1.000 0.000 0.000 >> ? ? ? ? ? ? ? ? ? ? 0.000 1.000 0.000 >> ? ? ? ? ? ? ? ? ? ? 0.000 0.000 1.000 >> ?24 ? ? ?NUMBER OF SYMMETRY OPERATIONS >> -1 0 0 0. >> -1 1 0 0. >> ?0 0-1 0. >> ? ? ? 1 >> -1 1 0 0. >> -1 0 0 0. >> ?0 0 1 0. >> ? ? ? 2 >> -1 0 0 0. >> ?0-1 0 0. >> ?0 0-1 0. >> ? ? ? 3 >> -1 1 0 0. >> ?0 1 0 0. >> ?0 0 1 0. >> ? ? ? 4 >> ?0-1 0 0. >> -1 0 0 0. >> ?0 0 1 0. >> ? ? ? 5 >> ?0 1 0 0. >> -1 1 0 0. >> ?0 0-1 0. >> ? ? ? 6 >> ?0-1 0 0. >> ?1-1 0 0. >> ?0 0 1 0. >> ? ? ? 7 >> ?0 1 0 0. >> ?1 0 0 0. >> ?0 0-1 0. >> ? ? ? 8 >> ?1-1 0 0. >> ?0-1 0 0. >> ?0 0-1 0. >> ? ? ? 9 >> ?1 0 0 0. >> ?0 1 0 0. >> ?0 0 1 0. >> ? ? ?10 >> ?1-1 0
[Wien] Perdew & Zunger :: self-interaction correction for band gap improvement?
Dear Wien2k users, Is there within the package implemented self-interaction correction for improvement of band gaps in semiconductors, e.g. GaAs, Si, by means of Perdew & Zunger PRB 23, 5048 (1981)? We are seeking a cheaper alternative to the MBJ to study bigger systems. What would you recommend? Best regards, Martin Gmitra
[Wien] Perdew & Zunger :: self-interaction correction for band gap improvement?
No, SIC is not implemented (and does not work for Bloch states). In addition: There is for sure NOTHING on the market, which is even nearly as fast as mBJ and comparable accurate. Am 14.11.2011 18:24, schrieb Martin Gmitra: > Dear Wien2k users, > > Is there within the package implemented self-interaction correction > for improvement of band gaps > in semiconductors, e.g. GaAs, Si, by means of Perdew& Zunger PRB 23, > 5048 (1981)? > > We are seeking a cheaper alternative to the MBJ to study bigger > systems. What would you > recommend? > > Best regards, > Martin Gmitra > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] Lamp1 problem
Check it out: You have B and C atoms at the same position. A X-ray structure is an "average" structure and they often give 2 atoms at the identical position, but with a fractional (eg. half+half) occupation. You cannot have this in WIEN2k, as was discussed before. Use supercells,. > structure file > > > Title > H LATTICE,NONEQUIV.ATOMS: 3194_P63/mmc > MODE OF CALC=RELA unit=ang >5.201095 5.201095 13.337692 90.00 90.00120.00 > ATOM -1: X=0. Y=0. Z=0. >MULT= 2 ISPLIT= 4 >-1: X=0. Y=0. Z=0.5000 > Li NPT= 781 R0=0.0001 RMT=2.1900 Z: 3.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -2: X=0. Y=0.6667 Z=0.2500 >MULT= 6 ISPLIT= 4 >-2: X=0.6667 Y=0. Z=0.7500 >-2: X=0. Y=0. Z=0.7500 >-2: X=0.3334 Y=0.6667 Z=0.2500 >-2: X=0. Y=0. Z=0.2500 >-2: X=0.6667 Y=0.3334 Z=0.7500 > B NPT= 781 R0=0.0001 RMT=1.4600 Z: 5.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 > ATOM -3: X=0. Y=0.6667 Z=0.7500 >MULT= 6 ISPLIT= 4 >-3: X=0.6667 Y=0. Z=0.2500 >-3: X=0. Y=0. Z=0.2500 >-3: X=0.3334 Y=0.6667 Z=0.7500 >-3: X=0. Y=0. Z=0.7500 >-3: X=0.6667 Y=0.3334 Z=0.2500 > C NPT= 781 R0=0.0001 RMT=1.4600 Z: 6.0 > LOCAL ROT MATRIX:1.000 0.000 0.000 > 0.000 1.000 0.000 > 0.000 0.000 1.000 >24 NUMBER OF SYMMETRY OPERATIONS > -1 0 0 0. > -1 1 0 0. > 0 0-1 0. > 1 > -1 1 0 0. > -1 0 0 0. > 0 0 1 0. > 2 > -1 0 0 0. > 0-1 0 0. > 0 0-1 0. > 3 > -1 1 0 0. > 0 1 0 0. > 0 0 1 0. > 4 > 0-1 0 0. > -1 0 0 0. > 0 0 1 0. > 5 > 0 1 0 0. > -1 1 0 0. > 0 0-1 0. > 6 > 0-1 0 0. > 1-1 0 0. > 0 0 1 0. > 7 > 0 1 0 0. > 1 0 0 0. > 0 0-1 0. > 8 > 1-1 0 0. > 0-1 0 0. > 0 0-1 0. > 9 > 1 0 0 0. > 0 1 0 0. > 0 0 1 0. >10 > 1-1 0 0. > 1 0 0 0. > 0 0-1 0. >11 > 1 0 0 0. > 1-1 0 0. > 0 0 1 0. >12 > 0 1 0 0. > -1 1 0 0. > 0 0 1 0.5000 >13 > 0-1 0 0. > 1-1 0 0. > 0 0-1 0.5000 >14 > -1 1 0 0. > 0 1 0 0. > 0 0-1 0.5000 >15 > -1 0 0 0. > -1 1 0 0. > 0 0 1 0.5000 >16 > 0 1 0 0. > 1 0 0 0. > 0 0 1 0.5000 >17 > 0-1 0 0. > -1 0 0 0. > 0 0-1 0.5000 >18 > 1-1 0 0. > 0-1 0 0. > 0 0 1 0.5000 >19 > 1 0 0 0. > 0 1 0 0. > 0 0-1 0.5000 >20 > -1 1 0 0. > -1 0 0 0. > 0 0-1 0.5000 >21 > -1 0 0 0. > 0-1 0 0. > 0 0 1 0.5000 >22 > 1-1 0 0. > 1 0 0 0. > 0 0 1 0.5000 >23 > 1 0 0 0. > 1-1 0 0. > 0 0-1 0.5000 >24 > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
