[Wien] error message

Kurt Lejaeghere Kurt.Lejaeghere at UGent.be
Fri Oct 21 16:34:56 CEST 2011


The composer_xe_2011_sp1 causes trouble, and e.g.  
composerxe-2011.2.137 should work better.

But if this is not the problem, Laurence Marks has given quite a few  
useful suggestions.

Kind regards

Kurt

Citeren "Saad Omran" <somran at KSU.EDU.SA>:

> 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
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>> --
>>
>>                                        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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