[Pw_forum] Fermi energy
Ben Hope
bth20 at cam.ac.uk
Wed Jan 19 14:53:11 CET 2005
Hi there,
With one input file I get the error
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cdiaghg : error # 48
info =/= 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Whereas with a very similar input file, I get no such error. I cannot see
why. Can anyone help?
Here are the input files:
1. This gets the error:
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' ,
prefix = 'CoLine',
verbosity = 'high',
/
&SYSTEM
ibrav = 8,
celldm(1) = 8.2,
celldm(2) = 3.0,
celldm(3) = 3.0,
nat = 2,
ntyp = 1,
ecutwfc = 30 ,
ecutrho = 80 ,
occupations = 'smearing',
degauss = 0.01,
nspin = 2,
starting_magnetization(1) = 1.0,
/
&ELECTRONS
mixing_beta = 0.7
conv_thr = 1.0d-7
/
&IONS
upscale = 10,
/
&CELL
/
ATOMIC_SPECIES
Co 58.93 Co.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Co 0.0 0.0 0.0 1 1 1
Co 4.05 0.0 0.0 1 1 1
K_POINTS {automatic}
6 1 1 1 1 1
2. This gets no error:
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
pseudo_dir = '/scratch/bth/Programs/Espresso/pseudo/' ,
prefix = 'Co',
verbosity = 'high',
/
&SYSTEM
ibrav = 4,
celldm(1) = 4.738,
celldm(3) = 1.62,
nat = 2,
ntyp = 1,
ecutwfc = 20 ,
ecutrho = 80 ,
occupations = 'smearing',
degauss = 0.01,
nspin = 2,
starting_magnetization(1) = 1.0,
/
&ELECTRONS
mixing_beta = 0.7
conv_thr = 1.0d-9
/
&IONS
upscale = 10,
/
&CELL
/
ATOMIC_SPECIES
Co 58.93 Co.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
Co 0.353333333 0.666666667 0.250000000 1 1 1
Co 0.666666667 0.333333333 0.750000000 1 1 1
K_POINTS {automatic}
4 4 3 1 1 1
thanks
Ben
====================================
Ben Hope
C.U.H.&H. Club Captain
St. John's College
CAMBRIDGE
CB2 1TP
Tel: - Home: (01223) 578417
- Office: (01223) 760312
- Mobile: 07742 517432
www.cam.ac.uk/societies/cuhh
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