[Wien] error in x lstart
Gavin Abo
gsabo at crimson.ua.edu
Sun Aug 24 20:32:45 CEST 2014
Looks to me that your atomic positions are in the hexagonal setting,
when they need to be in the rhombohedral setting
[http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg05554.html]
and your hexagonal lattice constants seem fine.
On 8/24/2014 11:01 AM, Minghao Zhang 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 <mailto:kjcarroll at ucsd.edu>
> Group website: http://ne.ucsd.edu/smeng/
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