[Wien] error in x lstart
Laurence Marks
L-marks at northwestern.edu
Sun Aug 24 19:59:25 CEST 2014
No, look at your RMT, they are a factor of two too small.
On Aug 24, 2014 12:23 PM, "Minghao Zhang" <miz016 at eng.ucsd.edu> wrote:
> 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
>>
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>>
>>
>
>
> --
> 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/
>
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