What wrong?

Message

danith · #1 Post by **danith** » Wed Oct 31, 2012 6:23 pm

Hi everyone,

I'm trying to do a relaxation of following structure with paw_gga, but always I get the same error. The system always crashed!!!!... I've trying with different KPOINTS but always the same error.

Any recommendation?

My INPUTS are the following:

POSCAR:

MoO3
1.0
5.9559998512 0.0000000000 0.0000000000
0.0000000000 32.8413009644 0.0000000000
0.0000000000 0.0000000000 25.4445991516
120 370
Direct
0.959399998 0.228599995 0.043499999
0.957700014 0.228300005 0.197799996
0.955900013 0.228100002 0.351999998
0.954200029 0.227699995 0.506399989
0.952499986 0.227500007 0.660700023
0.950800002 0.227200001 0.814999998
0.979200006 0.648999989 0.044700000
0.977299988 0.648699999 0.198899999
0.975600004 0.648500025 0.353300005
0.973900020 0.648100019 0.507600009
0.972199976 0.647899985 0.661899984
0.970399976 0.647599995 0.816200018
0.335900009 0.229499996 0.043000001
0.334199995 0.229300007 0.197400004
0.332500011 0.229100004 0.351700008
0.330599993 0.228599995 0.505999982
0.328900009 0.228400007 0.660300016
0.327199996 0.228200004 0.814700007
0.355599999 0.649900019 0.044300001
0.353799999 0.649699986 0.198500007
0.352100015 0.649500012 0.352899998
0.350400001 0.649100006 0.507200003
0.348500013 0.648800015 0.661499977
0.346799999 0.648599982 0.815800011
0.642199993 0.140599996 0.174300000
0.640299976 0.140400007 0.328500003
0.638599992 0.140100002 0.482899994
0.636900008 0.139699996 0.637099981
0.635200024 0.139500007 0.791400015
0.633499980 0.139300004 0.945800006
0.661800027 0.560999990 0.175400004
0.660099983 0.560800016 0.329800010
0.658200026 0.560500026 0.483999997
0.656499982 0.560100019 0.638300002
0.654799998 0.559899986 0.792699993
0.653100014 0.559700012 0.946900010
0.681400001 0.981400013 0.176599994
0.679700017 0.981199980 0.330900013
0.677999973 0.980899990 0.485300004
0.676100016 0.980499983 0.639500022
0.674399972 0.980300009 0.793799996
0.672699988 0.980099976 0.948199987
0.018600000 0.141599998 0.173899993
0.016799999 0.141299993 0.328099996
0.015100000 0.141100004 0.482400000
0.013300000 0.140699998 0.636799991
0.011600000 0.140400007 0.791000009

INCAR:

SYSTEM = MoO3

PREC = Accurate
ENCUT = 415
IBRION = 2
NSW = 100
ISIF = 3
ALGO = Normal (blocked Davidson)
NELM = 40
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.01
ISTART = 0
INIWAV = 1
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto

KPOINTS:

Automatic mesh
0
Monkhorst Pack
5 2 3
0. 0. 0.

Thank you in advance,

Danith...

askhetan · #2 Post by **askhetan** » Mon Nov 05, 2012 7:32 am

may be you haven't mentioned the species name Mo and O in the POSCAR.

askhetan · #3 Post by **askhetan** » Mon Nov 05, 2012 7:33 am

also check the stoichiometry cos for MoO3 it should be 120 and 360