[Wien] error in x lstart
Minghao Zhang
miz016 at eng.ucsd.edu
Sun Aug 24 19:22:52 CEST 2014
My structure unit is indeed au although it read in ang in the structure
file. I think this is a common situation when we use the w2web interface to
generate the struct.file. There has to be other problem.
Check this link from wien2k site for the unit information:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01967.html
Thanks any way.
On Sun, Aug 24, 2014 at 10:05 AM, Laurence Marks <L-marks at northwestern.edu>
wrote:
> Your structure is wrong, the lattice constants are always in au. Hence
> your RMT's are anomalously small and everything has gone wrong;.
>
>
> On Sun, Aug 24, 2014 at 12:01 PM, Minghao Zhang <miz016 at eng.ucsd.edu>
> wrote:
>
>> Hi all,
>>
>> *I encountered a problem while I run the initialization process for
>> LiCoO2 structure through w2web.*
>>
>> *Here is my structure file:*
>>
>> LiCoO2
>>
>> R LATTICE,NONEQUIV.ATOMS: 3166_R-3m
>>
>> MODE OF CALC=RELA unit=ang
>>
>> 5.310133 5.310133 26.550663 90.000000 90.000000120.000000
>>
>> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> MULT= 1 ISPLIT= 4
>> Li NPT= 781 R0=0.00010000 RMT= 1.0100 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 -2: X=0.00000001 Y=0.00000000 Z=0.50000000
>> MULT= 3 ISPLIT= 4
>> -2: X=0.00000000 Y=0.50000000 Z=0.00000001
>> -2: X=0.50000000 Y=0.00000001 Z=0.00000000
>> Co NPT= 781 R0=0.00005000 RMT= 1.3000 Z: 27.0
>>
>> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.24000000
>> MULT= 6 ISPLIT= 8
>> -3: X=0.00000000 Y=0.00000000 Z=0.76000000
>> -3: X=0.00000000 Y=0.24000000 Z=0.00000000
>> -3: X=0.00000000 Y=0.76000000 Z=0.00000000
>> -3: X=0.24000000 Y=0.00000000 Z=0.00000000
>> -3: X=0.76000000 Y=0.00000000 Z=0.00000000
>> O NPT= 781 R0=0.00010000 RMT= 0.6300 Z: 8.0
>>
>> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 1.0000000 0.0000000 0.0000000
>> 12 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 0-1 0.00000000
>> 0-1 0 0.00000000
>> 2
>> 0-1 0 0.00000000
>> -1 0 0 0.00000000
>> 0 0-1 0.00000000
>> 3
>> 0 0-1 0.00000000
>> -1 0 0 0.00000000
>> 0-1 0 0.00000000
>> 4
>> 0-1 0 0.00000000
>> 0 0-1 0.00000000
>> -1 0 0 0.00000000
>> 5
>> 0 0-1 0.00000000
>> 0-1 0 0.00000000
>> -1 0 0 0.00000000
>> 6
>> 0 0 1 0.00000000
>> 0 1 0 0.00000000
>> 1 0 0 0.00000000
>> 7
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 1 0 0 0.00000000
>> 8
>> 0 0 1 0.00000000
>> 1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 9
>> 0 1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 10
>> 1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 0 1 0 0.00000000
>> 11
>> 1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 12
>>
>> *I set the RMT value automatically with 0% reduce. Everything is fine
>> until I did the lstart initialization. If I set a higher cutoff energy
>> between -6Ry~-10Ry, it always warn me that some of the atom core level
>> leakage like following:*
>>
>> SELECT XCPOT:
>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>> 5: LSDA
>> 11: WC-GGA (Wu-Cohen 2006)
>> 19: PBEsol-GGA (Perdew etal. 2008)
>> SELECT ENERGY to separate core and valence states:
>> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>> ALTERNATIVELY: specify charge localization
>> (between 0.97 and 1.0) to select core state
>>
>> :WARNING: 0.106 Co CORE electrons leak out of MT-sphere !!!!
>> :WARNING: touch .lcore and run scf-cycle with core density superposition
>> :WARNING: Or: rerun lstart with lower E-core separation energy
>> :WARNING: ORBITAL: 3S -7.621 -7.378
>>
>> :WARNING: 0.011 O CORE electrons leak out of MT-sphere !!!!
>> :WARNING: touch .lcore and run scf-cycle with core density superposition
>> :WARNING: Or: rerun lstart with lower E-core separation energy
>> LSTART ENDS
>> 0.212u 0.056s 0:00.31 83.8% 0+0k 0+0io 0pf+0w
>>
>> *But if I further lower down the cutoff energy, like -11 or -10.5 it
>> will give the error like following:*
>>
>> SELECT XCPOT:
>> recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
>> 5: LSDA
>> 11: WC-GGA (Wu-Cohen 2006)
>> 19: PBEsol-GGA (Perdew etal. 2008)
>> SELECT ENERGY to separate core and valence states:
>> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>> ALTERNATIVELY: specify charge localization
>> (between 0.97 and 1.0) to select core state
>> SELECT ENERGY to separate core and valence states:
>> recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
>> ALTERNATIVELY: specify charge localization
>> (between 0.97 and 1.0) to select core state
>> forrtl: severe (24): end-of-file during read, unit -4, file stdin
>> Image PC Routine Line Source
>> lstart 00000000004AD8FD Unknown Unknown Unknown
>> lstart 00000000004AC405 Unknown Unknown Unknown
>> lstart 000000000045B510 Unknown Unknown Unknown
>> lstart 0000000000426E6F Unknown Unknown Unknown
>> lstart 00000000004266A2 Unknown Unknown Unknown
>> lstart 000000000043FB9B Unknown Unknown Unknown
>> lstart 000000000043D6EA Unknown Unknown Unknown
>> lstart 000000000040F6B2 MAIN__ 67 lstart.f
>> lstart 000000000040316C Unknown Unknown Unknown
>> libc.so.6 0000003200A1D9C4 Unknown Unknown Unknown
>> lstart 0000000000403079 Unknown Unknown Unknown
>> 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
>> error: command /home1/02212/miz016/src/WIENROOT/lstart lstart.def failed
>>
>>
>> *Can any one give a hint to deal with this kind of problem?*
>>
>>
>> Thanks in advance and Best regards,
>>
>>
>> --
>> Minghao, Zhang, Graduate Student.
>> Department of NanoEngineering
>> University of California, San Diego
>> SME Building, room 242C
>> 9500 Gilman Drive
>> La Jolla, CA 92093
>> Cell: 858-956-9058
>> e-mail: miz016 at eng.ucsd.edu <kjcarroll at ucsd.edu>
>> Group website: http://ne.ucsd.edu/smeng/
>>
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
--
Minghao, Zhang, Graduate Student.
Department of NanoEngineering
University of California, San Diego
SME Building, room 242C
9500 Gilman Drive
La Jolla, CA 92093
Cell: 858-956-9058
e-mail: miz016 at eng.ucsd.edu <kjcarroll at ucsd.edu>
Group website: http://ne.ucsd.edu/smeng/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140824/d5e7c64a/attachment.htm>
More information about the Wien
mailing list