[xcrysden] vol-opt problem of spin-pol hematite

swati chaudhury swati at rcais.res.in
Thu Jan 24 11:02:45 CET 2008 

Hi Peter and all Wien users,
          Thanks for your help and sorry for late response. Will you help once more please? I want to calculate spin-polarised hematite. Its normal scf is o.k. But problem is in volume optimization. I have edited optimization. job script- by changing run_lapw to runsp_lapw & uncommented x dstart. d start completed nicely. But then I have got error in lapw0 unknown with forrt1: severe (174):SIGSEGV, segmentation fault even at 0% volume optimization. I can’t detect what problem basically is it? Please suggest the remedy. I am using ifort 10.0.023 & mkl 9.1.023 and I have performed ulimit stack size unlimited.
          Thanks in advance.
          Regards.
           Swati


Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:   It works without problem on my system (xcrysden1.4.1)

swati chaudhury schrieb:
> 
> Dear all users,
> I have used xcrysden almost two years. I never face such kind of 
> problem.I have generated (2 2 1) supercell of Al2O3 with vaccum slab 20 
> bohr in Z-direction.When I go to the Al2O3_super.struct through 
> xcrysden,no oxygen atoms can be seen in the picture.In addition number 
> of Al atom is also less.I can't identify what is wrong with the 
> structure file in xcrysden? Please point out the problem and suggest the 
> solution.The structure file has been attached with this letter.
> Please help me.
> Thanks in advance.
> Swati.
> 
> 
> ------------------------------------------------------------------------
> 
> A4 
> H LATTICE,NONEQUIV. ATOMS120 
> MODE OF CALC=RELA unit=ang 
> 18.000026 18.000026 44.572497 90.000000 90.000000120.000000
> ATOM 1: X=0.33333334 Y=0.16666666 Z=0.10212883
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 2: X=0.83333334 Y=0.16666666 Z=0.10212883
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 3: X=0.33333334 Y=0.66666666 Z=0.10212883
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 4: X=0.83333334 Y=0.66666666 Z=0.10212883
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 5: X=0.00000000 Y=0.00000000 Z=0.46965737
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 6: X=0.50000000 Y=0.00000000 Z=0.46965737
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 7: X=0.00000000 Y=0.50000000 Z=0.46965737
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 8: X=0.50000000 Y=0.50000000 Z=0.46965737
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 9: X=0.16666666 Y=0.33333334 Z=0.28589310
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 10: X=0.66666666 Y=0.33333334 Z=0.28589310
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 11: X=0.16666666 Y=0.83333334 Z=0.28589310
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 12: X=0.66666666 Y=0.83333334 Z=0.28589310
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 13: X=0.16666666 Y=0.33333334 Z=0.17351758
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 14: X=0.66666666 Y=0.33333334 Z=0.17351758
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 15: X=0.16666666 Y=0.83333334 Z=0.17351758
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 16: X=0.66666666 Y=0.83333334 Z=0.17351758
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 17: X=0.33333334 Y=0.16666666 Z=0.54104611
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 18: X=0.83333334 Y=0.16666666 Z=0.54104611
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 19: X=0.33333334 Y=0.66666666 Z=0.54104611
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 20: X=0.83333334 Y=0.66666666 Z=0.54104611
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 21: X=0.00000000 Y=0.00000000 Z=0.35728184
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 22: X=0.50000000 Y=0.00000000 Z=0.35728184
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 23: X=0.00000000 Y=0.50000000 Z=0.35728184
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 24: X=0.50000000 Y=0.50000000 Z=0.35728184
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 25: X=0.16666666 Y=0.33333334 Z=0.44916398
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 26: X=0.66666666 Y=0.33333334 Z=0.44916398
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 27: X=0.16666666 Y=0.83333334 Z=0.44916398
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 28: X=0.66666666 Y=0.83333334 Z=0.44916398
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 29: X=0.33333334 Y=0.16666666 Z=0.26539971
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 30: X=0.83333334 Y=0.16666666 Z=0.26539971
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 31: X=0.33333334 Y=0.66666666 Z=0.26539971
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 32: X=0.83333334 Y=0.66666666 Z=0.26539971
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 33: X=0.00000000 Y=0.00000000 Z=0.08163544
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 34: X=0.50000000 Y=0.00000000 Z=0.08163544
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 35: X=0.00000000 Y=0.50000000 Z=0.08163544
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 36: X=0.50000000 Y=0.50000000 Z=0.08163544
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 37: X=0.33333334 Y=0.16666666 Z=0.37777523
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 38: X=0.83333334 Y=0.16666666 Z=0.37777523
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 39: X=0.33333334 Y=0.66666666 Z=0.37777523
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 40: X=0.83333334 Y=0.66666666 Z=0.37777523
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 41: X=0.00000000 Y=0.00000000 Z=0.19401096
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 42: X=0.50000000 Y=0.00000000 Z=0.19401096
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 43: X=0.00000000 Y=0.50000000 Z=0.19401096
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 44: X=0.50000000 Y=0.50000000 Z=0.19401096
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 45: X=0.16666666 Y=0.33333334 Z=0.01024670
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 46: X=0.66666666 Y=0.33333334 Z=0.01024670
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 47: X=0.16666666 Y=0.83333334 Z=0.01024670
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 48: X=0.66666666 Y=0.83333334 Z=0.01024670
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 49: X=0.16666666 Y=0.48645834 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 50: X=0.66666666 Y=0.48645834 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 51: X=0.16666666 Y=0.98645834 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 52: X=0.66666666 Y=0.98645834 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 53: X=0.33333334 Y=0.31979167 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 54: X=0.83333334 Y=0.31979167 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 55: X=0.33333334 Y=0.81979167 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 56: X=0.83333334 Y=0.81979167 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 57: X=0.00000000 Y=0.15312500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 58: X=0.50000000 Y=0.15312500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 59: X=0.00000000 Y=0.65312500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 60: X=0.50000000 Y=0.65312500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 61: X=0.01354166 Y=0.18020833 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 62: X=0.51354166 Y=0.18020833 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000

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