About the GW computation

[VASP001]

3.About the GW computation .

I have do some computation about the GW ,and there's always a error as follows :

internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000




And My out is like this :
Sender: LSF System <lsfadmin@cb120312>
Subject: Job 749269: <G0W0> Done

Job <G0W0> was submitted from host <lb270107> by user <liqun> in cluster <shenteng7000>.
Job was executed on host(s) <8*cb120312>, in queue <x64_jlyang>, as user <liqun> in cluster

<shenteng7000>.
<8*cb120207>
</home_soft/home/liqun> was used as the home directory.
</home_soft/home/liqun/work/guanzy/work/Si-GW/G0W0> was used as the working directory.
Started at Fri May 28 07:14:54 2010
Results reported at Fri May 28 07:56:54 2010

Your job looked like:

------------------------------------------------------------
# LSBATCH: User input
mpirun.lsf /home_soft/home/liqun/bin/vasp5_O1
------------------------------------------------------------

Successfully completed.

Resource usage summary:

CPU time : 39594.85 sec.
Max Memory : 1916 MB
Max Swap : 3884 MB

Max Processes : 21
Max Threads : 39

The output (if any) follows:

running on 16 nodes
distr: one band on 1 nodes, 16 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR Si
POSCAR found : 1 types and 8 ions
WARNING: type information on POSCAR and POTCAR are incompatible
POTCAR overwrites the type information in POSCAR
typ 1 type information: Si C

-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'small supercell' and for smaller cells |
| it is recommended to use the reciprocal-space projection scheme! |
| The real space optimization is not efficient for small cells and it |
| is also less accurate ... |
| Therefore set LREAL=.FALSE. in the INCAR file |
| |
-----------------------------------------------------------------------------

LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 1 )
reading WAVECAR
calculate exact exchange contribution
the WAVEDER file was read successfully
energies w=
0.0 0.0 0.4 0.0 0.8 0.0 1.2 0.0 1.6 0.0
1.9 0.0 2.3 0.0 2.7 0.0 3.0 0.0 3.4 0.0
3.7 0.0 4.1 0.0 4.4 0.0 4.8 0.0 5.1 0.0
5.4 0.0 5.7 0.0 6.1 0.0 6.4 0.0 6.7 0.0
7.1 0.0 7.4 0.0 7.7 0.0 8.1 0.0 8.5 0.0
8.8 0.0 9.2 0.0 9.6 0.0 10.1 0.0 10.5 0.0
11.0 0.0 11.5 0.0 12.1 0.0 12.7 0.0 13.4 0.0
14.1 0.0 15.0 0.0 15.9 0.0 17.0 0.0 18.2 0.0
19.7 0.0 21.4 0.0 23.6 0.0 26.2 0.0 29.6 0.0
34.0 0.0 40.2 0.0 49.3 0.0 63.9 0.0 91.4 0.0
responsefunction array rank=1600
LDA part: xc-table for Pade appr. of Perdew
Job /home_soft/soft/lsf705/7.0/linux2.6-glibc2.3-x86_64/bin/intelmpi_wrapper

/home_soft/home/liqun/bin/vasp5_O1

TID HOST_NAME COMMAND_LINE STATUS TERMINATION_TIME
===== ========== ================ ======================= ===================
00000 cb120207 /home_soft/home/ Done 05/28/2010 07:56:18
00001 cb120207 /home_soft/home/ Done 05/28/2010 07:56:18
00002 cb120207 /home_soft/home/ Done 05/28/2010 07:56:18
00003 cb120207 /home_soft/home/ Done 05/28/2010 07:56:18
00004 cb120207 /home_soft/home/ Done 05/28/2010 07:56:18
00005 cb120207 /home_soft/home/ Done 05/28/2010 07:56:18
00006 cb120207 /home_soft/home/ Done 05/28/2010 07:56:18
00007 cb120207 /home_soft/home/ Done 05/28/2010 07:56:18
00008 cb120312 /home_soft/home/ Done 05/28/2010 07:56:18
00009 cb120312 /home_soft/home/ Done 05/28/2010 07:56:18
00010 cb120312 /home_soft/home/ Done 05/28/2010 07:56:18
00011 cb120312 /home_soft/home/ Done 05/28/2010 07:56:18
00012 cb120312 /home_soft/home/ Done 05/28/2010 07:56:18
00013 cb120312 /home_soft/home/ Done 05/28/2010 07:56:18
00014 cb120312 /home_soft/home/ Done 05/28/2010 07:56:18
00015 cb120312 /home_soft/home/ Done 05/28/2010 07:56:18


PS:

Read file <err> for stderr output of this job.


My INCAR is like this :

# Startparameter for this run:
ISPIN = 1
ISTART = 0
ICHARG = 2
NWRITE = 2
PREC = Normal
SYSTEM = Si
# Electronic Relaxation
ENCUT = 400.0
LREAL = AUTO
EDIFF = 1E-04
NELMIN = 5
NELMDL = -5
NELM = 80


# Ionic relaxation
EDIFFG = -1E-02
NSW = 0
POTIM = 0.5000
IBRION = -1
ISIF = 2
ISYM = 0


# DOS related values:
ISMEAR = 0; SIGMA = 0.05
NBANDS =150

# Electronic relaxation 2 (details)
ALGO = GW0
NOMEGA = 50

# Write flags
LWAVE =.FALSE.
LCHARG =.TRUE.
LORBIT = 11

# Accelerate computation
NSIM = 4
LPLANE =.TRUE.
LSCALU =.FALSE.
# OPTICS
LOPTICS =.TRUE.
And PBE exchange-correlative functional PBE ,and KPOINTS is like this :
Auta-G
0
M
6 6 6


What's the problem ,shoulI use LDA ?

[panda]

You have a kpoints problem, as per your error:
internal error in KPOINT_IN_FULL_GRID: can not find 0.000000000000000E+000
0.000000000000000E+000 0.000000000000000E+000
are you using Monkhorst-Pack scheme? Can you try using gamma centered grid and see if it corrects this error?