<div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT face="Times New Roman" size=3>Hi Peter and all Wien users,</FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>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.</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in
0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>Thanks in advance.</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>Regards.</FONT></FONT></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><FONT size=3><FONT face="Times New Roman"><SPAN style="mso-spacerun: yes"> </SPAN>Swati</FONT></FONT></div><BR><BR><B><I>Peter Blaha <pblaha@theochem.tuwien.ac.at></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">It works without problem on my system (xcrysden1.4.1)<BR><BR>swati chaudhury schrieb:<BR>> <BR>> Dear all users,<BR>> I have used xcrysden almost two years. I never face such kind of <BR>> problem.I have generated (2 2
1) supercell of Al2O3 with vaccum slab 20 <BR>> bohr in Z-direction.When I go to the Al2O3_super.struct through <BR>> xcrysden,no oxygen atoms can be seen in the picture.In addition number <BR>> of Al atom is also less.I can't identify what is wrong with the <BR>> structure file in xcrysden? Please point out the problem and suggest the <BR>> solution.The structure file has been attached with this letter.<BR>> Please help me.<BR>> Thanks in advance.<BR>> Swati.<BR>> <BR>> <BR>> ------------------------------------------------------------------------<BR>> <BR>> A4 <BR>> H LATTICE,NONEQUIV. ATOMS120 <BR>> MODE OF CALC=RELA unit=ang <BR>> 18.000026 18.000026 44.572497 90.000000 90.000000120.000000<BR>> ATOM 1: X=0.33333334 Y=0.16666666 Z=0.10212883<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>>
0.0000000 0.0000000 1.0000000<BR>> ATOM 2: X=0.83333334 Y=0.16666666 Z=0.10212883<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 3: X=0.33333334 Y=0.66666666 Z=0.10212883<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 4: X=0.83333334 Y=0.66666666 Z=0.10212883<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 5: X=0.00000000 Y=0.00000000 Z=0.46965737<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT
MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 6: X=0.50000000 Y=0.00000000 Z=0.46965737<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 7: X=0.00000000 Y=0.50000000 Z=0.46965737<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 8: X=0.50000000 Y=0.50000000 Z=0.46965737<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 9: X=0.16666666 Y=0.33333334 Z=0.28589310<BR>> MULT= 1
ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 10: X=0.66666666 Y=0.33333334 Z=0.28589310<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 11: X=0.16666666 Y=0.83333334 Z=0.28589310<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 12: X=0.66666666 Y=0.83333334 Z=0.28589310<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000
0.0000000 1.0000000<BR>> ATOM 13: X=0.16666666 Y=0.33333334 Z=0.17351758<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 14: X=0.66666666 Y=0.33333334 Z=0.17351758<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 15: X=0.16666666 Y=0.83333334 Z=0.17351758<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 16: X=0.66666666 Y=0.83333334 Z=0.17351758<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 17: X=0.33333334 Y=0.16666666 Z=0.54104611<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 18: X=0.83333334 Y=0.16666666 Z=0.54104611<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 19: X=0.33333334 Y=0.66666666 Z=0.54104611<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 20: X=0.83333334 Y=0.66666666 Z=0.54104611<BR>> MULT= 1
ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 21: X=0.00000000 Y=0.00000000 Z=0.35728184<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 22: X=0.50000000 Y=0.00000000 Z=0.35728184<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 23: X=0.00000000 Y=0.50000000 Z=0.35728184<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000
0.0000000 1.0000000<BR>> ATOM 24: X=0.50000000 Y=0.50000000 Z=0.35728184<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 25: X=0.16666666 Y=0.33333334 Z=0.44916398<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 26: X=0.66666666 Y=0.33333334 Z=0.44916398<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 27: X=0.16666666 Y=0.83333334 Z=0.44916398<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 28: X=0.66666666 Y=0.83333334 Z=0.44916398<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 29: X=0.33333334 Y=0.16666666 Z=0.26539971<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 30: X=0.83333334 Y=0.16666666 Z=0.26539971<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 31: X=0.33333334 Y=0.66666666 Z=0.26539971<BR>> MULT= 1
ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 32: X=0.83333334 Y=0.66666666 Z=0.26539971<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 33: X=0.00000000 Y=0.00000000 Z=0.08163544<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 34: X=0.50000000 Y=0.00000000 Z=0.08163544<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000
0.0000000 1.0000000<BR>> ATOM 35: X=0.00000000 Y=0.50000000 Z=0.08163544<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 36: X=0.50000000 Y=0.50000000 Z=0.08163544<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 37: X=0.33333334 Y=0.16666666 Z=0.37777523<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 38: X=0.83333334 Y=0.16666666 Z=0.37777523<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 39: X=0.33333334 Y=0.66666666 Z=0.37777523<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 40: X=0.83333334 Y=0.66666666 Z=0.37777523<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 41: X=0.00000000 Y=0.00000000 Z=0.19401096<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 42: X=0.50000000 Y=0.00000000 Z=0.19401096<BR>> MULT= 1
ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 43: X=0.00000000 Y=0.50000000 Z=0.19401096<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 44: X=0.50000000 Y=0.50000000 Z=0.19401096<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 45: X=0.16666666 Y=0.33333334 Z=0.01024670<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000
0.0000000 1.0000000<BR>> ATOM 46: X=0.66666666 Y=0.33333334 Z=0.01024670<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 47: X=0.16666666 Y=0.83333334 Z=0.01024670<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 48: X=0.66666666 Y=0.83333334 Z=0.01024670<BR>> MULT= 1 ISPLIT= 8<BR>> Al NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 13.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 49: X=0.16666666 Y=0.48645834 Z=0.22970534<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX:
1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 50: X=0.66666666 Y=0.48645834 Z=0.22970534<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 51: X=0.16666666 Y=0.98645834 Z=0.22970534<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 52: X=0.66666666 Y=0.98645834 Z=0.22970534<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 53: X=0.33333334 Y=0.31979167 Z=0.04594107<BR>> MULT= 1 ISPLIT=
8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 54: X=0.83333334 Y=0.31979167 Z=0.04594107<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 55: X=0.33333334 Y=0.81979167 Z=0.04594107<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 56: X=0.83333334 Y=0.81979167 Z=0.04594107<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000
1.0000000<BR>> ATOM 57: X=0.00000000 Y=0.15312500 Z=0.41346961<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 58: X=0.50000000 Y=0.15312500 Z=0.41346961<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 59: X=0.00000000 Y=0.65312500 Z=0.41346961<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 60: X=0.50000000 Y=0.65312500 Z=0.41346961<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 61: X=0.01354166 Y=0.18020833 Z=0.22970534<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR>> 0.0000000 0.0000000 1.0000000<BR>> ATOM 62: X=0.51354166 Y=0.18020833 Z=0.22970534<BR>> MULT= 1 ISPLIT= 8<BR>> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0<BR>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<BR>> 0.0000000 1.0000000 0.0000000<BR><BR>=== message truncated ===</BLOCKQUOTE><BR>