Dear Issam AD Issam,
[Please start a new thread for your postings; and please sign your
postings together with your affiliation]
A comma in the mass for Al?
You have inconsistent GGA for the two elements, your 'ecutwfc' is too
low, you do not set 'ecutrho', and why do you set nr1/2/3 explicitly? Is
14x14x14 a good sampling of the Brillouin zone (I do not remember what
ibrav == 5 is)?
Greetings from Sunny Paris,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / 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 Fri, 26 May 2017, Issam AD Issam wrote:
Dear PWSCF users,
I'm a beginner in quantum espresso, i tried to run a relaxation calculation of
α-Al2O3. i always receive an error in relax.out i checked the
atomic positions and the lattice parametters i made sure that they are exactly
saved in input, i will show you the input file if you can help me.
Many thanks in advance,
&control
calculation = 'relax'
restart_mode = 'from_scratch'
prefix = 'AlO'
tstress = .true.
tprnfor = .true.
pseudo_dir = '/home/isam/Public/upf_files/'
outdir = './scratch/'
verbosity = 'high'
etot_conv_thr = 1e-7
forc_conv_thr = 1e-6
nstep = 5000
wf_collect = .true.
&system
ibrav = 5
celldm(1) = 9.6945
celldm(4) = 0.56957
nat = 10
ntyp = 2
nbnd = 14
ecutwfc = 20
nr1 = 30
nr2 = 18
nr3 = 72
&electrons
diagonalization = 'david'
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1e-9
electron_maxstep = 999
/
&ions
trust_radius_ini = 0.100
ion_dynamics = 'bfgs'
/
&cell
cell_dynamics = 'bfgs'
wmass = 0.0001
press = 0
cell_factor = 2
/
ATOMIC_SPECIES
O 15.99940 O.pw91-van_ak.UPF
Al 26,9815386 Al.pbe-mt_fhi.UPF
ATOMIC_POSITIONS crystal
Al 0.352 0.352 0.352
Al -0.352 -0.352 0.352
Al 0.852 0.852 0.852
Al 0.148 0.148 0.148
O 0.556 -0.056 0.250
O -0.056 0.250 0.556
O 0.250 0.556 -0.056
O 0.556 1.056 -0.250
O 1.056 -0.250 -0.556
O -0.250 -0.556 1.050
K_POINTS automatic
14 14 14 3*0
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