[Wien] error message
Kurt Lejaeghere
Kurt.Lejaeghere at UGent.be
Fri Oct 21 14:10:00 CEST 2011
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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