Dear Issam AD Issam,
1) For the third time: PLEASE sign your posts to this forum with your
affiliation,
2) Like I wrote already, you do not close the first two namelists. I
already managed to run your input after the minor modifications that I
suggested earlier.
I suggest that you start with the examples and tests that are available
at the web site to familiarise with the code, and discuss the issues with
your supervisor.
Good Luck,
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 Fri, 26 May 2017, Issam AD Issam wrote:
i tried again with high ecutrho this time (x 8) but without succes, the same
error has been received i
checked the input , it's sems it's correct but the output file exhibits the
error
2017-05-26 14:32 GMT+00:00 Ari P Seitsonen <[email protected]>:
Dear Issam AD Issam,
Like I already mentioned in the previous e-mail, please sign your
e-mails to this forum
with your affiliation.
One of your pseudo potentials is of ultra-soft/Vanderbilt type, then
one usually better
use ecutrho = 6-8 x ecutwfc; please read the documentation.
You do not close the first two namelists.
One further possibility is that you have non-ASCII characters in your
input, like
TAB-characters; a good tool is 'dos2unix' applied to the input file.
Greetings,
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 Fri, 26 May 2017, Issam AD Issam wrote:
thank you Ari Paavo Seitsonen for your observations, ibrav=5 means
bravais-lattice Trigonal R and for ecutrho it's not worth to set
it because
ecutrho=4*ecutwfc ,but despite all that changes there is no succes
i received
same error
thank you any way
2017-05-26 11:56 GMT+00:00 Ari P Seitsonen <[email protected]>:
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 / [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 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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