Error in simple bulk calculation
Posted: Wed Aug 01, 2012 4:39 am
I am getting the following error for a simple bulk platinum calculation. I am simply trying to determine the minimum energy by varying scaling parameter in POSCAR file. Here is the error.
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.220292308499E+01 0.22029E+01 -0.37190E+03 5888 0.307E+02
DAV: 2 -0.786260940066E+01 -0.10066E+02 -0.95923E+01 8112 0.529E+01
DAV: 3 -0.787297636554E+01 -0.10367E-01 -0.10357E-01 6688 0.161E+00
DAV: 4 -0.787298437738E+01 -0.80118E-05 -0.80128E-05 8736 0.217E-02
DAV: 5 -0.787298437867E+01 -0.12881E-08 -0.63235E-10 6624 0.589E-05 0.375E+00
DAV: 6 -0.750115279070E+01 0.37183E+00 -0.10809E+00 9072 0.689E+00 0.110E+00
DAV: 7 -0.745907496274E+01 0.42078E-01 -0.12529E-01 10000 0.211E+00 0.258E-01
DAV: 8 -0.745337968268E+01 0.56953E-02 -0.25794E-03 8640 0.454E-01 0.239E-02
DAV: 9 -0.745337129314E+01 0.83895E-05 -0.44182E-05 7520 0.536E-02
1 F= -.74533713E+01 E0= -.74526714E+01 d E =-.745337E+01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.301E-63 g(S)= 0.630E-02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.630E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751895276530E+01 -0.65573E-01 -0.26196E+00 5472 0.140E+01 0.151E+00
DAV: 2 -0.744781710130E+01 0.71136E-01 -0.23047E-01 9120 0.336E+00 0.349E-01
Error EDDDAV: Call to ZHEGV failed. Returncode = 158 5 1
-----------------------------------------------------------------
POSCAR= Experimental lattice constant is 3.92 so I am starting from 3.90-3.95
INCAR:
SYSTEM = Platinum-bulk
PREC = Normal
ENCUT = 230.228
IBRION = 2
NSW = 100
ISIF = 3
ALGO = Normal (blocked Davidson)
NELM = 60
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
#RWIGS = 1.25 0.73
LORBIT = 11
KPOINTS :
Automatic mesh
0
Monkhorst Pack
17 17 17
0. 0. 0.
-------------------
Could anyone please offer this beginner an insight ?
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.220292308499E+01 0.22029E+01 -0.37190E+03 5888 0.307E+02
DAV: 2 -0.786260940066E+01 -0.10066E+02 -0.95923E+01 8112 0.529E+01
DAV: 3 -0.787297636554E+01 -0.10367E-01 -0.10357E-01 6688 0.161E+00
DAV: 4 -0.787298437738E+01 -0.80118E-05 -0.80128E-05 8736 0.217E-02
DAV: 5 -0.787298437867E+01 -0.12881E-08 -0.63235E-10 6624 0.589E-05 0.375E+00
DAV: 6 -0.750115279070E+01 0.37183E+00 -0.10809E+00 9072 0.689E+00 0.110E+00
DAV: 7 -0.745907496274E+01 0.42078E-01 -0.12529E-01 10000 0.211E+00 0.258E-01
DAV: 8 -0.745337968268E+01 0.56953E-02 -0.25794E-03 8640 0.454E-01 0.239E-02
DAV: 9 -0.745337129314E+01 0.83895E-05 -0.44182E-05 7520 0.536E-02
1 F= -.74533713E+01 E0= -.74526714E+01 d E =-.745337E+01
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.301E-63 g(S)= 0.630E-02 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.630E-02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.751895276530E+01 -0.65573E-01 -0.26196E+00 5472 0.140E+01 0.151E+00
DAV: 2 -0.744781710130E+01 0.71136E-01 -0.23047E-01 9120 0.336E+00 0.349E-01
Error EDDDAV: Call to ZHEGV failed. Returncode = 158 5 1
-----------------------------------------------------------------
POSCAR= Experimental lattice constant is 3.92 so I am starting from 3.90-3.95
INCAR:
SYSTEM = Platinum-bulk
PREC = Normal
ENCUT = 230.228
IBRION = 2
NSW = 100
ISIF = 3
ALGO = Normal (blocked Davidson)
NELM = 60
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
#RWIGS = 1.25 0.73
LORBIT = 11
KPOINTS :
Automatic mesh
0
Monkhorst Pack
17 17 17
0. 0. 0.
-------------------
Could anyone please offer this beginner an insight ?