Dear Haja Zareyi,
[Next time with affiliation please :) ]
'hgh' in the name of the pseudo potential => it is norm-conserving, no
need to specify 'ecutrho'. Did you check that the 'ecutwfc' was
sufficient for a reasonable convergence?
Greetings from Lviv/Lemberg,
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 Sun, 3 Dec 2017, hajar zareyi wrote:
Dear all,
I am trying to relax gold cluster but the structure is going to break apart.
there is my input file
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir="./TMP",
pseudo_dir ="./",
tprnfor = .true.
tstress = .true.
prefix = 'AU',
/
&SYSTEM
ibrav = 1,
celldm(1) = 34.75,
nat = 13,
ntyp = 1,
ecutwfc = 45 ,
ecutrho = 500,
occupations = 'smearing' ,
degauss= 0.01 ,
smearing= 'gaussian',
/
&ELECTRONS
mixing_mode = 'local-TF'
mixing_beta = 0.7
conv_thr = 1.D-6 ,
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
Au 196.966657 Au.blyp-d-hgh.UPF
ATOMIC_POSITIONS (angstrom)
Au 7.0000000 10.0000000 10.0000000
Au 8.3600000 7.6440000 10.0000000
Au 11.0800000 7.6440000 10.0000000
Au 12.4400000 10.0000000 10.0000000
Au 11.0800000 12.3560000 10.0000000
Au 8.3600000 12.3560000 10.0000000
Au 9.7200000 10.0000000 10.0000000
Au 9.7238155 8.4315277 7.777622
Au 8.3424810 10.7842271 7.780175
Au 11.0523480 10.8179223 7.78000
Au 9.7238155 8.4315277 12.2223780
Au 8.3328179 10.7673656 12.2200000
Au 11.0523480 10.8179223 12.2200000
K_POINTS gamma
is there any one to help me to correct it
--
This message has been scanned for viruses and dangerous content by
KNTU Antispam System (E.F.A. Project), and is believed to be clean.
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
