[Pw_forum] convergence NOT achieved, stopping
wangqj1
wangqj1 at 126.com
Sat Jun 7 16:34:55 CEST 2008
Dear PWSCF users
When I made the 'scf'of 'O',the convergence is very slow,and at last turn up 'convergence NOT achieved, stopping',my inputfile as following:
&CONTROL
title = 'O' ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = '/root/work/ZnO_0_0_1/O' ,
wfcdir = '/root/work/ZnO_0_0_1/O' ,
pseudo_dir = '/root/tool/espresso-3.2.3/pseudo/' ,
prefix = 'O' ,
etot_conv_thr = 0.0001 ,
forc_conv_thr = 0.0001 ,
/
&SYSTEM
ibrav = 14,
A = 6.49854 ,
B = 6.49854 ,
C = 26.427677 ,
cosAB = 0 ,
cosAC = 0 ,
cosBC = 0.5 ,
nat = 16,
ntyp = 1,
ecutwfc = 30 ,
ecutrho = 120 ,
nosym = .true. ,
occupations = 'fixed' ,
degauss = 0.02 ,
/
&ELECTRONS
mixing_mode = 'plain' ,
diagonalization = 'david' ,
diago_full_acc = .false. ,
/
ATOMIC_SPECIES
O 16.00000 O.pbe-van_bm.UPF
ATOMIC_POSITIONS angstrom
O 1.624773263 0.573114301 0.485838289
O 3.249224094 3.822615460 0.485946263
O 4.873764156 0.573115030 0.485836746
O 3.249294779 1.804680145 2.723816512
O 1.624804430 0.573863860 13.703775132
O 3.249230400 3.823233855 13.703791642
O 4.873742964 0.573863275 13.703791170
O 3.249304260 1.805307421 15.942064019
O 6.498493290 3.822459082 0.485574395
O 4.873652639 5.054116368 2.724105761
O 6.498566063 1.804935512 2.723993591
O 8.123380444 5.054113329 2.724106775
O 6.498495372 3.823229705 13.703092130
O 4.873728849 5.054758560 15.941611312
O 6.498573263 1.805673494 15.941687153
O 8.123315037 5.054760018 15.941598059
K_POINTS automatic
1 1 1 0 0 0
What should I do ?
Thanks for your advice!
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