[Wien] error in x lstart

Sun Aug 24 19:01:24 CEST 2014

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/
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