RSPHER: internal ERROR:
Posted: Wed Aug 14, 2013 6:28 am
Dear admin,
I am doing a molecular dynamics calculation for silver atom deposited over graphite, with vasp.5.2.11. Here is my INCAR....
SYSTEM = GRAPHITE_step
ISTART = 0
INIWAV = 1
ELECTRONIC RELAXATION
IALGO = 38
LDIAG = T
ENCUT = 400
NELMIN = 4
NELM = 140
EDIFF = 1E-04
ISPIN = 1
INIMIX = 2
AMIX = 0.8
BMIX = 0.001
MAXMIX = 40
LORBIT = 11
LREAL = AUTO
IWAVPRE = 11
IONIC RELAXATION
NSW = 5000
NBLOCK = 5
IBRION = 0
EDIFFG = -0.01
DOS RELATED VALUES
ISMEAR = 0
SIGMA = 0.1
NPAR = 8
NSIM = 1
LPLANE = TRUE
MD related Tags canonic (Nose) MD with XDATCAR updated every 50 steps
PREC = M
SMASS = 0.01
POTIM = 3.0
TEBEG = 300
TEEND = 800
#--------------- save memory--------------
ISYM = 0
LCHARG = .FALSE.
LELF = .FALSE.
LWAVE = .TRUE.
#----------------------------------------------------------------
With this INCAR my job run up to 10-20 ionic steps and then stop with the following error message .....
RSPHER: internal ERROR: 58 -7 6 -43
RSPHER: internal ERROR: 52 -7 2 -43
RSPHER: internal ERROR: 19 -7 1 -43
RSPHER: internal ERROR: 57 -7 2 -43
RSPHER: internal ERROR: 61 -7 6 -43
RSPHER: internal ERROR: 54 -7 2 -43
.
.
.
.
RSPHER: internal ERROR: 52 -7 2 -43
RSPHER: internal ERROR: 61 -7 6 -43
Please help me in this regard.
Thanks in advance.
<span class='smallblacktext'>[ Edited ]</span>
I am doing a molecular dynamics calculation for silver atom deposited over graphite, with vasp.5.2.11. Here is my INCAR....
SYSTEM = GRAPHITE_step
ISTART = 0
INIWAV = 1
ELECTRONIC RELAXATION
IALGO = 38
LDIAG = T
ENCUT = 400
NELMIN = 4
NELM = 140
EDIFF = 1E-04
ISPIN = 1
INIMIX = 2
AMIX = 0.8
BMIX = 0.001
MAXMIX = 40
LORBIT = 11
LREAL = AUTO
IWAVPRE = 11
IONIC RELAXATION
NSW = 5000
NBLOCK = 5
IBRION = 0
EDIFFG = -0.01
DOS RELATED VALUES
ISMEAR = 0
SIGMA = 0.1
NPAR = 8
NSIM = 1
LPLANE = TRUE
MD related Tags canonic (Nose) MD with XDATCAR updated every 50 steps
PREC = M
SMASS = 0.01
POTIM = 3.0
TEBEG = 300
TEEND = 800
#--------------- save memory--------------
ISYM = 0
LCHARG = .FALSE.
LELF = .FALSE.
LWAVE = .TRUE.
#----------------------------------------------------------------
With this INCAR my job run up to 10-20 ionic steps and then stop with the following error message .....
RSPHER: internal ERROR: 58 -7 6 -43
RSPHER: internal ERROR: 52 -7 2 -43
RSPHER: internal ERROR: 19 -7 1 -43
RSPHER: internal ERROR: 57 -7 2 -43
RSPHER: internal ERROR: 61 -7 6 -43
RSPHER: internal ERROR: 54 -7 2 -43
.
.
.
.
RSPHER: internal ERROR: 52 -7 2 -43
RSPHER: internal ERROR: 61 -7 6 -43
Please help me in this regard.
Thanks in advance.
<span class='smallblacktext'>[ Edited ]</span>