[Wien] error message
Saad Omran
somran at KSU.EDU.SA
Fri Oct 21 16:21:12 CEST 2011
I am using Intel® Fortran Composer XE 2011 for Linux.
Thanks,
SAAD.
========================
Dr. Saad Hamad Binomran
Assistant professor, Computational Condensed Matter Physics
Physics and Astronomy Dept, College of Science
King Saud University
Email: somran at ksu.edu.sa
Office: +966 1 4676626
http://faculty.ksu.edu.sa/binomran/default.aspx
________________________________________
From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Kurt Lejaeghere [Kurt.Lejaeghere at UGent.be]
Sent: Friday, October 21, 2011 3:10 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] error message
Which libraries are you using? Some of the newest intel libraries give
rise to these kind of errors.
Kind regards
Kurt
Citeren "Saad Omran" <somran at KSU.EDU.SA>:
> Dear Blaha,
> I tried to run a job using WIEN2K program but I got the following
> error message:
>
> LAPW0 END
> *** glibc detected *** /home/test/WIEN/lapw1: malloc(): memory
> corruption: 0x00000000193a66a0 ***
> ======= Backtrace: =========
> /lib64/libc.so.6[0x3ebb072fae]
> /lib64/libc.so.6(__libc_malloc+0x6e)[0x3ebb074cde]
> /lib64/libc.so.6(catopen+0x3c)[0x3ebb02ea5c]
> /home/test/WIEN/lapw1[0xe2b1e3]
> /home/test/WIEN/lapw1[0xe2f918]
> /lib64/libpthread.so.0[0x3ebbc0eb10]
> /home/test/WIEN/lapw1[0x75b5cc]
> ======= Memory map: ========
> 00400000-0110e000 r-xp 00000000 08:05 154534189
> /home/test/WIEN/lapw1
> 0130d000-0132f000 rwxp 00d0d000 08:05 154534189
> /home/test/WIEN/lapw1
> 0132f000-015c3000 rwxp 0132f000 00:00 0
> 18611000-1949d000 rwxp 18611000 00:00 0
> [heap]
> 3ebac00000-3ebac1c000 r-xp 00000000 08:02 190153024
> /lib64/ld-2.5.so
> 3ebae1b000-3ebae1c000 r-xp 0001b000 08:02 190153024
> /lib64/ld-2.5.so
> 3ebae1c000-3ebae1d000 rwxp 0001c000 08:02 190153024
> /lib64/ld-2.5.so
> 3ebb000000-3ebb14e000 r-xp 00000000 08:02 190153025
> /lib64/libc-2.5.so
> 3ebb14e000-3ebb34d000 ---p 0014e000 08:02 190153025
> /lib64/libc-2.5.so
> 3ebb34d000-3ebb351000 r-xp 0014d000 08:02 190153025
> /lib64/libc-2.5.so
> 3ebb351000-3ebb352000 rwxp 00151000 08:02 190153025
> /lib64/libc-2.5.so
> 3ebb352000-3ebb357000 rwxp 3ebb352000 00:00 0
> 3ebb400000-3ebb482000 r-xp 00000000 08:02 190153033
> /lib64/libm-2.5.so
> 3ebb482000-3ebb681000 ---p 00082000 08:02 190153033
> /lib64/libm-2.5.so
> 3ebb681000-3ebb682000 r-xp 00081000 08:02 190153033
> /lib64/libm-2.5.so
> 3ebb682000-3ebb683000 rwxp 00082000 08:02 190153033
> /lib64/libm-2.5.so
> 3ebb800000-3ebb802000 r-xp 00000000 08:02 190153027
> /lib64/libdl-2.5.so
> 3ebb802000-3ebba02000 ---p 00002000 08:02 190153027
> /lib64/libdl-2.5.so
> 3ebba02000-3ebba03000 r-xp 00002000 08:02 190153027
> /lib64/libdl-2.5.so
> 3ebba03000-3ebba04000 rwxp 00003000 08:02 190153027
> /lib64/libdl-2.5.so
> 3ebbc00000-3ebbc16000 r-xp 00000000 08:02 190153028
> /lib64/libpthread-2.5.so
> 3ebbc16000-3ebbe15000 ---p 00016000 08:02 190153028
> /lib64/libpthread-2.5.so
> 3ebbe15000-3ebbe16000 r-xp 00015000 08:02 190153028
> /lib64/libpthread-2.5.so
> 3ebbe16000-3ebbe17000 rwxp 00016000 08:02 190153028
> /lib64/libpthread-2.5.so
> 3ebbe17000-3ebbe1b000 rwxp 3ebbe17000 00:00 0
> 3ec9e00000-3ec9e0d000 r-xp 00000000 08:02 190152917
> /lib64/libgcc_s-4.1.2-20080825.so.1
> 3ec9e0d000-3eca00d000 ---p 0000d000 08:02 190152917
> /lib64/libgcc_s-4.1.2-20080825.so.1
> 3eca00d000-3eca00e000 rwxp 0000d000 08:02 190152917
> /lib64/libgcc_s-4.1.2-20080825.so.1
> 2b10a7026000-2b10a7027000 rwxp 2b10a7026000 00:00 0
> 2b10a7040000-2b10a7044000 rwxp 2b10a7040000 00:00 0
> 2b10a7113000-2b10af2e4000 rwxp 2b10a7113000 00:00 0
> 2b10b0000000-2b10b0021000 rwxp 2b10b0000000 00:00 0
> 2b10b0021000-2b10b4000000 ---p 2b10b0021000 00:00 0
> 7fff6c5da000-7fff6c5ef000 rwxp 7ffffffea000 00:00 0
> [stack]
> ffffffffff600000-ffffffffffe00000 ---p 00000000 00:00 0
> [vdso]
>> stop error
>
> Many thanks,
> SAAD.
> ========================
> Dr. Saad Hamad Binomran
> Assistant professor, Computational Condensed Matter Physics
> Physics and Astronomy Dept, College of Science
> King Saud University
> Email: somran at ksu.edu.sa
> Office: +966 1 4676626
> http://faculty.ksu.edu.sa/binomran/default.aspx
> ________________________________________
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
> [pblaha at theochem.tuwien.ac.at]
> Sent: Friday, October 21, 2011 2:57 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] zero DOS at fermi level
>
> a) In older WIEN2k versions a DOS with just ONE k-point always
> resulted to zero DOS, because
> in the tetrahedron method this resembles only a set of
> delta-functions and the poles are
> never on your DOS-energy-grid.
> b) In a new WIEN2k version, we switch automatically to a broadening
> scheme and your DOS should be finite,
> even with one k-point.
> c) When changing the k-mesh, you should NEVER run dstart again
> !!! I'ts a big waste of
> cpu-time.
> Save_lapw xxx
> x kgen (generate a better mesh)
> run_lapw
> This uses the previously converged density and often after
> 3 cycles you are done.
> d) No real idea why your DOS is zero, except: this is a big system
> and some previous steps
> (scf, x lapw2 -qtl, ...) might have stopped (memory, disk space,...)
>
> Am 21.10.2011 11:06, schrieb Jinjan Ren:
>> Dear WIEN users:
>> I am calculating the DOS of Li12Si7. First I set k point
>> to 1. The
>> SCF worked well, but the final DOS results are all zero.
>> And then I
>> set k point to 5. delete the .scf and .broyd file and run
>> dstart and
>> SCF. The SCF worked also well. Then to calculate DOS. But
>> all the DOS
>> are still zero. I appreciate you very much if you can
>> give me some
>> suggestions about this problem. Thanks a lot!
>> Best,
>> Jinjun
>>
>>
>> ******** EF and DOS at fermi level *******
>> 0.21747 0.00 0.00 0.00 0.00
>> 0.00
>> Gamma in mJ/(mol cell K**2). (Divide by number of formula units in cell to
>> get
>> it per mole only)
>> Cv/T 0.00 0.00 0.00 0.00
>> 0.00
>>
>>
>>
>>
>>
>> Title
>> P LATTICE,NONEQUIV.ATOMS: 2262_Pnma
>> MODE OF CALC=RELA unit=ang
>> 16.251651 37.331554 27.091125 90.000000 90.000000 90.000000
>> ATOM -1: X=0.34000000 Y=0.25000000 Z=0.16700000
>> MULT= 4 ISPLIT= 8
>> -1: X=0.66000000 Y=0.75000000 Z=0.83300000
>> -1: X=0.84000000 Y=0.25000000 Z=0.33300000
>> -1: X=0.16000000 Y=0.75000000 Z=0.66700000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> ATOM -2: X=0.38510000 Y=0.25000000 Z=0.36840000
>> MULT= 4 ISPLIT= 8
>> -2: X=0.61490000 Y=0.75000000 Z=0.63160000
>> -2: X=0.88510000 Y=0.25000000 Z=0.13160000
>> -2: X=0.11490000 Y=0.75000000 Z=0.86840000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> ATOM -3: X=0.12130000 Y=0.16520000 Z=0.34140000
>> MULT= 8 ISPLIT= 8
>> -3: X=0.87870000 Y=0.83480000 Z=0.65860000
>> -3: X=0.62130000 Y=0.16520000 Z=0.15860000
>> -3: X=0.37870000 Y=0.83480000 Z=0.84140000
>> -3: X=0.37870000 Y=0.66520000 Z=0.84140000
>> -3: X=0.62130000 Y=0.33480000 Z=0.15860000
>> -3: X=0.87870000 Y=0.66520000 Z=0.65860000
>> -3: X=0.12130000 Y=0.33480000 Z=0.34140000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -4: X=0.62860000 Y=0.97230000 Z=0.06520000
>> MULT= 8 ISPLIT= 8
>> -4: X=0.37140000 Y=0.02770000 Z=0.93480000
>> -4: X=0.12860000 Y=0.97230000 Z=0.43480000
>> -4: X=0.87140000 Y=0.02770000 Z=0.56520000
>> -4: X=0.87140000 Y=0.47230000 Z=0.56520000
>> -4: X=0.12860000 Y=0.52770000 Z=0.43480000
>> -4: X=0.37140000 Y=0.47230000 Z=0.93480000
>> -4: X=0.62860000 Y=0.52770000 Z=0.06520000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -5: X=0.37120000 Y=0.11320000 Z=0.73650000
>> MULT= 8 ISPLIT= 8
>> -5: X=0.62880000 Y=0.88680000 Z=0.26350000
>> -5: X=0.87120000 Y=0.11320000 Z=0.76350000
>> -5: X=0.12880000 Y=0.88680000 Z=0.23650000
>> -5: X=0.12880000 Y=0.61320000 Z=0.23650000
>> -5: X=0.87120000 Y=0.38680000 Z=0.76350000
>> -5: X=0.62880000 Y=0.61320000 Z=0.26350000
>> -5: X=0.37120000 Y=0.38680000 Z=0.73650000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -6: X=0.63200000 Y=0.99450000 Z=0.43350000
>> MULT= 8 ISPLIT= 8
>> -6: X=0.36800000 Y=0.00550000 Z=0.56650000
>> -6: X=0.13200000 Y=0.99450000 Z=0.06650000
>> -6: X=0.86800000 Y=0.00550000 Z=0.93350000
>> -6: X=0.86800000 Y=0.49450000 Z=0.93350000
>> -6: X=0.13200000 Y=0.50550000 Z=0.06650000
>> -6: X=0.36800000 Y=0.49450000 Z=0.56650000
>> -6: X=0.63200000 Y=0.50550000 Z=0.43350000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -7: X=0.62550000 Y=0.14650000 Z=0.36060000
>> MULT= 8 ISPLIT= 8
>> -7: X=0.37450000 Y=0.85350000 Z=0.63940000
>> -7: X=0.12550000 Y=0.14650000 Z=0.13940000
>> -7: X=0.87450000 Y=0.85350000 Z=0.86060000
>> -7: X=0.87450000 Y=0.64650000 Z=0.86060000
>> -7: X=0.12550000 Y=0.35350000 Z=0.13940000
>> -7: X=0.37450000 Y=0.64650000 Z=0.63940000
>> -7: X=0.62550000 Y=0.35350000 Z=0.36060000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -8: X=0.12790000 Y=0.03140000 Z=0.25570000
>> MULT= 8 ISPLIT= 8
>> -8: X=0.87210000 Y=0.96860000 Z=0.74430000
>> -8: X=0.62790000 Y=0.03140000 Z=0.24430000
>> -8: X=0.37210000 Y=0.96860000 Z=0.75570000
>> -8: X=0.37210000 Y=0.53140000 Z=0.75570000
>> -8: X=0.62790000 Y=0.46860000 Z=0.24430000
>> -8: X=0.87210000 Y=0.53140000 Z=0.74430000
>> -8: X=0.12790000 Y=0.46860000 Z=0.25570000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -9: X=0.86300000 Y=0.32750000 Z=0.52310000
>> MULT= 8 ISPLIT= 8
>> -9: X=0.13700000 Y=0.67250000 Z=0.47690000
>> -9: X=0.36300000 Y=0.32750000 Z=0.97690000
>> -9: X=0.63700000 Y=0.67250000 Z=0.02310000
>> -9: X=0.63700000 Y=0.82750000 Z=0.02310000
>> -9: X=0.36300000 Y=0.17250000 Z=0.97690000
>> -9: X=0.13700000 Y=0.82750000 Z=0.47690000
>> -9: X=0.86300000 Y=0.17250000 Z=0.52310000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -10: X=0.13790000 Y=0.31080000 Z=0.83830000
>> MULT= 8 ISPLIT= 8
>> -10: X=0.86210000 Y=0.68920000 Z=0.16170000
>> -10: X=0.63790000 Y=0.31080000 Z=0.66170000
>> -10: X=0.36210000 Y=0.68920000 Z=0.33830000
>> -10: X=0.36210000 Y=0.81080000 Z=0.33830000
>> -10: X=0.63790000 Y=0.18920000 Z=0.66170000
>> -10: X=0.86210000 Y=0.81080000 Z=0.16170000
>> -10: X=0.13790000 Y=0.18920000 Z=0.83830000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -11: X=0.38940000 Y=0.81260000 Z=0.15840000
>> MULT= 8 ISPLIT= 8
>> -11: X=0.61060000 Y=0.18740000 Z=0.84160000
>> -11: X=0.88940000 Y=0.81260000 Z=0.34160000
>> -11: X=0.11060000 Y=0.18740000 Z=0.65840000
>> -11: X=0.11060000 Y=0.31260000 Z=0.65840000
>> -11: X=0.88940000 Y=0.68740000 Z=0.34160000
>> -11: X=0.61060000 Y=0.31260000 Z=0.84160000
>> -11: X=0.38940000 Y=0.68740000 Z=0.15840000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -12: X=0.16140000 Y=0.11260000 Z=0.50680000
>> MULT= 8 ISPLIT= 8
>> -12: X=0.83860000 Y=0.88740000 Z=0.49320000
>> -12: X=0.66140000 Y=0.11260000 Z=0.99320000
>> -12: X=0.33860000 Y=0.88740000 Z=0.00680000
>> -12: X=0.33860000 Y=0.61260000 Z=0.00680000
>> -12: X=0.66140000 Y=0.38740000 Z=0.99320000
>> -12: X=0.83860000 Y=0.61260000 Z=0.49320000
>> -12: X=0.16140000 Y=0.38740000 Z=0.50680000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -13: X=0.50960000 Y=0.12530000 Z=0.52750000
>> MULT= 8 ISPLIT= 8
>> -13: X=0.49040000 Y=0.87470000 Z=0.47250000
>> -13: X=0.00960000 Y=0.12530000 Z=0.97250000
>> -13: X=0.99040000 Y=0.87470000 Z=0.02750000
>> -13: X=0.99040000 Y=0.62530000 Z=0.02750000
>> -13: X=0.00960000 Y=0.37470000 Z=0.97250000
>> -13: X=0.49040000 Y=0.62530000 Z=0.47250000
>> -13: X=0.50960000 Y=0.37470000 Z=0.52750000
>> Li NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 3.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -14: X=0.36830000 Y=0.25000000 Z=0.56946000
>> MULT= 4 ISPLIT= 8
>> -14: X=0.63170000 Y=0.75000000 Z=0.43054000
>> -14: X=0.86830000 Y=0.25000000 Z=0.93054000
>> -14: X=0.13170000 Y=0.75000000 Z=0.06946000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> ATOM -15: X=0.37250000 Y=0.25000000 Z=0.73428000
>> MULT= 4 ISPLIT= 8
>> -15: X=0.62750000 Y=0.75000000 Z=0.26572000
>> -15: X=0.87250000 Y=0.25000000 Z=0.76572000
>> -15: X=0.12750000 Y=0.75000000 Z=0.23428000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> ATOM -16: X=0.12650000 Y=0.25000000 Z=0.48891000
>> MULT= 4 ISPLIT= 8
>> -16: X=0.87350000 Y=0.75000000 Z=0.51109000
>> -16: X=0.62650000 Y=0.25000000 Z=0.01109000
>> -16: X=0.37350000 Y=0.75000000 Z=0.98891000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> ATOM -17: X=0.61390000 Y=0.25000000 Z=0.49135000
>> MULT= 4 ISPLIT= 8
>> -17: X=0.38610000 Y=0.75000000 Z=0.50865000
>> -17: X=0.11390000 Y=0.25000000 Z=0.00865000
>> -17: X=0.88610000 Y=0.75000000 Z=0.99135000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> ATOM -18: X=0.87491000 Y=0.36853000 Z=0.24849000
>> MULT= 8 ISPLIT= 8
>> -18: X=0.12509000 Y=0.63147000 Z=0.75151000
>> -18: X=0.37491000 Y=0.36853000 Z=0.25151000
>> -18: X=0.62509000 Y=0.63147000 Z=0.74849000
>> -18: X=0.62509000 Y=0.86853000 Z=0.74849000
>> -18: X=0.37491000 Y=0.13147000 Z=0.25151000
>> -18: X=0.12509000 Y=0.86853000 Z=0.75151000
>> -18: X=0.87491000 Y=0.13147000 Z=0.24849000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -19: X=0.88939000 Y=0.43586000 Z=0.38484000
>> MULT= 8 ISPLIT= 8
>> -19: X=0.11061000 Y=0.56414000 Z=0.61516000
>> -19: X=0.38939000 Y=0.43586000 Z=0.11516000
>> -19: X=0.61061000 Y=0.56414000 Z=0.88484000
>> -19: X=0.61061000 Y=0.93586000 Z=0.88484000
>> -19: X=0.38939000 Y=0.06414000 Z=0.11516000
>> -19: X=0.11061000 Y=0.93586000 Z=0.61516000
>> -19: X=0.88939000 Y=0.06414000 Z=0.38484000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -20: X=0.88097000 Y=0.55033000 Z=0.33300000
>> MULT= 8 ISPLIT= 8
>> -20: X=0.11903000 Y=0.44967000 Z=0.66700000
>> -20: X=0.38097000 Y=0.55033000 Z=0.16700000
>> -20: X=0.61903000 Y=0.44967000 Z=0.83300000
>> -20: X=0.61903000 Y=0.05033000 Z=0.83300000
>> -20: X=0.38097000 Y=0.94967000 Z=0.16700000
>> -20: X=0.11903000 Y=0.05033000 Z=0.66700000
>> -20: X=0.88097000 Y=0.94967000 Z=0.33300000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -21: X=0.87928000 Y=0.55246000 Z=0.16873000
>> MULT= 8 ISPLIT= 8
>> -21: X=0.12072000 Y=0.44754000 Z=0.83127000
>> -21: X=0.37928000 Y=0.55246000 Z=0.33127000
>> -21: X=0.62072000 Y=0.44754000 Z=0.66873000
>> -21: X=0.62072000 Y=0.05246000 Z=0.66873000
>> -21: X=0.37928000 Y=0.94754000 Z=0.33127000
>> -21: X=0.12072000 Y=0.05246000 Z=0.83127000
>> -21: X=0.87928000 Y=0.94754000 Z=0.16873000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -22: X=0.86944000 Y=0.43935000 Z=0.11499000
>> MULT= 8 ISPLIT= 8
>> -22: X=0.13056000 Y=0.56065000 Z=0.88501000
>> -22: X=0.36944000 Y=0.43935000 Z=0.38501000
>> -22: X=0.63056000 Y=0.56065000 Z=0.61499000
>> -22: X=0.63056000 Y=0.93935000 Z=0.61499000
>> -22: X=0.36944000 Y=0.06065000 Z=0.38501000
>> -22: X=0.13056000 Y=0.93935000 Z=0.88501000
>> -22: X=0.86944000 Y=0.06065000 Z=0.11499000
>> Si NPT= 781 R0=0.00010000 RMT= 2.1700 Z: 14.0
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 8 NUMBER OF SYMMETRY OPERATIONS
>> -1 0 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0-1 0.00000000
>> 1
>> 1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 2
>> -1 0 0 0.50000000
>> 0-1 0 0.00000000
>> 0 0 1 0.50000000
>> 3
>> -1 0 0 0.00000000
>> 0 1 0 0.50000000
>> 0 0-1 0.00000000
>> 4
>> -1 0 0 0.50000000
>> 0 1 0 0.50000000
>> 0 0 1 0.50000000
>> 5
>> 1 0 0 0.50000000
>> 0-1 0 0.50000000
>> 0 0-1 0.50000000
>> 6
>> 1 0 0 0.00000000
>> 0-1 0 0.50000000
>> 0 0 1 0.00000000
>> 7
>> 1 0 0 0.50000000
>> 0 1 0 0.00000000
>> 0 0-1 0.50000000
>> 8
>>
>>
>>
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>
> --
>
> 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/
> --------------------------------------------------------------------------
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KSU is not responsible for the political, religious, racial or partisan opinion in any correspondence conducted by its domain users. Therefore, any such opinion expressed, whether explicitly or implicitly, in any said correspondence is not to be interpreted as that of KSU.
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