Dear Dan,
Bulk? If I see correctly, the axis between the supposed-layers is 5.972
Bohr * 24.472 = HUGE. I would recommend you to check the value of
'celldm(3)' for the beginning.
I also suggest to use 'a' and 'c' instead of celldm({1,3}) if you want
to work in Ångströms.
Greetings from Montrouge,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Thu, 15 Jan 2015, Dan Rubin wrote:
I am just starting to use this software so i have undoubtedly made a simple
mistake, however I cannot seem to get SCF convergence after 100 itterations.
Here is the input file I am using:
&CONTROL
title = MoS2_relax ,
calculation = 'relax' ,
wf_collect = .true. ,
outdir = '/home/users/drubin/MoS2/temp/' ,
wfcdir = '/home/users/drubin/MoS2/cpu_temp/' ,
pseudo_dir = '/home/users/drubin/MoS2/pseudo/' ,
prefix = 'MoS2_relax' ,
verbosity = 'high' ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 5.972,
celldm(3) = 24.472,
nat = 6,
ntyp = 2,
ecutwfc = 48 ,
ecutrho = 407 ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
diagonalization = 'david' ,
diago_david_ndim = 8,
/
&IONS
/
ATOMIC_SPECIES
Mo 95.96000 Mo.pbe-spn-kjpaw_psl.0.2.UPF
S 32.06600 S.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS crystal
Mo 0.333333300 0.666666700 0.250000000
Mo 0.666666700 0.333333333 0.750000000
S 0.666666700 0.333333333 0.121000000
S 0.333333333 0.666666700 0.878999999
S 0.333333333 0.666666700 0.620999990
S 0.666666700 0.333333333 0.379000000
K_POINTS automatic
3 3 3 1 1 1
Any help is greatly appreciated.
Dan R.
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