From swati at rcais.res.in Fri Jan 11 06:48:50 2008 From: swati at rcais.res.in (swati chaudhury) Date: Fri, 11 Jan 2008 05:48:50 +0000 (GMT) Subject: [xcrysden] viewing problem of slab Message-ID: <202511.87608.qm@web1007.biz.mail.sp1.yahoo.com> 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. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20080111/7d8b63ff/attachment-0001.htm -------------- next part -------------- An embedded and charset-unspecified text was scrubbed... Name: A4_super.struct Url: http://www.democritos.it/pipermail/xcrysden/attachments/20080111/7d8b63ff/attachment-0001.txt From pblaha at theochem.tuwien.ac.at Fri Jan 11 10:44:49 2008 From: pblaha at theochem.tuwien.ac.at (Peter Blaha) Date: Fri, 11 Jan 2008 10:44:49 +0100 Subject: [xcrysden] viewing problem of slab In-Reply-To: <202511.87608.qm@web1007.biz.mail.sp1.yahoo.com> References: <202511.87608.qm@web1007.biz.mail.sp1.yahoo.com> Message-ID: <47873A91.8020100@theochem.tuwien.ac.at> 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 > 0.0000000 0.0000000 1.0000000 > ATOM 63: X=0.01354166 Y=0.68020833 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 64: X=0.51354166 Y=0.68020833 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 65: X=0.18020833 Y=0.01354166 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 66: X=0.68020833 Y=0.01354166 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 67: X=0.18020833 Y=0.51354166 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 68: X=0.68020833 Y=0.51354166 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 69: X=0.34687500 Y=0.34687500 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 70: X=0.84687500 Y=0.34687500 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 71: X=0.34687500 Y=0.84687500 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 72: X=0.84687500 Y=0.84687500 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 73: X=0.31979167 Y=0.33333334 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 74: X=0.81979167 Y=0.33333334 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 75: X=0.31979167 Y=0.83333334 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 76: X=0.81979167 Y=0.83333334 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 77: X=0.48645834 Y=0.16666666 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 78: X=0.98645834 Y=0.16666666 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 79: X=0.48645834 Y=0.66666666 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 80: X=0.98645834 Y=0.66666666 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 81: X=0.15312500 Y=0.00000000 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 82: X=0.65312500 Y=0.00000000 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 83: X=0.15312500 Y=0.50000000 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 84: X=0.65312500 Y=0.50000000 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 85: X=0.33333334 Y=0.01354166 Z=0.32158747 > 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 86: X=0.83333334 Y=0.01354166 Z=0.32158747 > 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 87: X=0.33333334 Y=0.51354166 Z=0.32158747 > 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 88: X=0.83333334 Y=0.51354166 Z=0.32158747 > 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 89: X=0.15312500 Y=0.15312500 Z=0.13782320 > 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 90: X=0.65312500 Y=0.15312500 Z=0.13782320 > 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 91: X=0.15312500 Y=0.65312500 Z=0.13782320 > 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 92: X=0.65312500 Y=0.65312500 Z=0.13782320 > 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 93: X=0.31979167 Y=0.48645834 Z=0.50535174 > 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 94: X=0.81979167 Y=0.48645834 Z=0.50535174 > 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 95: X=0.31979167 Y=0.98645834 Z=0.50535174 > 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 96: X=0.81979167 Y=0.98645834 Z=0.50535174 > 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 97: X=0.00000000 Y=0.34687500 Z=0.13782320 > 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 98: X=0.50000000 Y=0.34687500 Z=0.13782320 > 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 99: X=0.00000000 Y=0.84687500 Z=0.13782320 > 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 100: X=0.50000000 Y=0.84687500 Z=0.13782320 > 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 101: X=0.16666666 Y=0.18020833 Z=0.50535174 > 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 102: X=0.66666666 Y=0.18020833 Z=0.50535174 > 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 103: X=0.16666666 Y=0.68020833 Z=0.50535174 > 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 104: X=0.66666666 Y=0.68020833 Z=0.50535174 > 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 105: X=0.48645834 Y=0.31979167 Z=0.32158747 > 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 106: X=0.98645834 Y=0.31979167 Z=0.32158747 > 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 107: X=0.48645834 Y=0.81979167 Z=0.32158747 > 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 108: X=0.98645834 Y=0.81979167 Z=0.32158747 > 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 109: X=0.18020833 Y=0.16666666 Z=0.32158747 > 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 110: X=0.68020833 Y=0.16666666 Z=0.32158747 > 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 111: X=0.18020833 Y=0.66666666 Z=0.32158747 > 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 112: X=0.68020833 Y=0.66666666 Z=0.32158747 > 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 113: X=0.34687500 Y=0.00000000 Z=0.13782320 > 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 114: X=0.84687500 Y=0.00000000 Z=0.13782320 > 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 115: X=0.34687500 Y=0.50000000 Z=0.13782320 > 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 116: X=0.84687500 Y=0.50000000 Z=0.13782320 > 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 117: X=0.01354166 Y=0.33333334 Z=0.50535174 > 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 118: X=0.51354166 Y=0.33333334 Z=0.50535174 > 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 119: X=0.01354166 Y=0.83333334 Z=0.50535174 > 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 120: X=0.51354166 Y=0.83333334 Z=0.50535174 > 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 > 0 NUMBER OF SYMMETRY OPERATIONS > > > ------------------------------------------------------------------------ > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -------------------------------------------------------------------------- From swati at rcais.res.in Thu Jan 24 11:02:20 2008 From: swati at rcais.res.in (swati chaudhury) Date: Thu, 24 Jan 2008 10:02:20 +0000 (GMT) Subject: [xcrysden] vol-opt problem of spin-pol hematite In-Reply-To: <47873A91.8020100@theochem.tuwien.ac.at> Message-ID: <163145.33472.qm@web1008.biz.mail.sp1.yahoo.com> 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 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 === message truncated === -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20080124/2641b1e9/attachment-0001.htm From swati at rcais.res.in Thu Jan 24 11:02:45 2008 From: swati at rcais.res.in (swati chaudhury) Date: Thu, 24 Jan 2008 10:02:45 +0000 (GMT) Subject: [xcrysden] vol-opt problem of spin-pol hematite In-Reply-To: <47873A91.8020100@theochem.tuwien.ac.at> Message-ID: <47173.22465.qm@web1005.biz.mail.sp1.yahoo.com> 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 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 === message truncated === -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20080124/0668545c/attachment-0001.htm From w2agz at pacbell.net Sat Jan 26 22:58:47 2008 From: w2agz at pacbell.net (Paul M. Grant) Date: Sat, 26 Jan 2008 13:58:47 -0800 Subject: [xcrysden] Installing XCrySDen under YDL on IBM Core PS3 Message-ID: <00cf01c86066$a1338ce0$e39aa6a0$@net> To All: I'm trying to install XCrySDen on a Sony Playstation 3. The platform is an IBM Core processor and the OS is Yellow Dog Linux 5.0.2. The distro supplies all the usually required libraries.gcc, gfortran, tcl/tk, mesa, java, etc. I've been able to successfully install from C and fortran source code several other tools (e.g., x11vnc) with no problems. On trying to compile (make all) the XCrySDen source with make.sys set to "option 2 (use own tcl/tk, mesa libraries)," I get the following messages near the very end of "make all," most of which seems to run OK. Naively, it sounds like a source code issue. gcc -DUSE_FONTS -DUSE_FONTS -I/usr/X11R6/include -c xcdebug.c gcc -DUSE_FONTS -DUSE_FONTS -I/usr/X11R6/include -c 3D.c gcc -DUSE_FONTS -DUSE_FONTS -I/usr/X11R6/include -c xcDisplayFunc.c xcDisplayFunc.c:162: error: static declaration of ?HandleDisplay? follows non-static declaration anaglyph.h:81: error: previous declaration of ?HandleDisplay? was here xcDisplayFunc.c:164: error: static declaration of ?CameraHome? follows non-static declaration anaglyph.h:82: error: previous declaration of ?CameraHome? was here xcDisplayFunc.c:165: error: static declaration of ?Normalise? follows non-static declaration anaglyph.h:83: error: previous declaration of ?Normalise? was here xcDisplayFunc.c:166: error: static declaration of ?CalcNormal? follows non-static declaration anaglyph.h:84: error: previous declaration of ?CalcNormal? was here make[2]: *** [xcDisplayFunc.o] Error 1 make[2]: Leaving directory `/home/pmpgrant/XCrySDen-1.4.1s/C' make[1]: *** [compile] Error 2 make[1]: Leaving directory `/home/pmpgrant/XCrySDen-1.4.1s/C' make: *** [src-C] Error 2 -Paul Grant Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford University EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz at pacbell.net http://www.w2agz.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20080126/3e881b27/attachment.htm From tone.kokalj at ijs.si Tue Jan 29 10:50:31 2008 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Tue, 29 Jan 2008 10:50:31 +0100 Subject: [xcrysden] Installing XCrySDen under YDL on IBM Core PS3 In-Reply-To: <00cf01c86066$a1338ce0$e39aa6a0$@net> References: <00cf01c86066$a1338ce0$e39aa6a0$@net> Message-ID: <1201600231.3301.4.camel@assam.ijs.si> On Sat, 2008-01-26 at 13:58 -0800, Paul M. Grant wrote: > To All: > > I?m trying to install XCrySDen on a Sony Playstation 3. > gcc -DUSE_FONTS -DUSE_FONTS -I/usr/X11R6/include -c > xcDisplayFunc.c > xcDisplayFunc.c:162: error: static declaration of ?HandleDisplay? > follows non-static declaration > > anaglyph.h:81: error: previous declaration of ?HandleDisplay? was here > You have two options: (1) download the latest-snapshot code (wherer this bug has been fixed) http://www.xcrysden.org/download/xc-latest-source.tar.gz (2) edit the anaglyph.h file and comment these (toward the end of the file): /* void HandleDisplay(struct Togl *togl); void CameraHome(); void Normalise(XYZ *); XYZ CalcNormal(XYZ,XYZ,XYZ); */ Regards, Tone