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: miz...@eng.ucsd.edu <mailto:kjcarr...@ucsd.edu>
Group website: http://ne.ucsd.edu/smeng/
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