<div dir="ltr">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<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-26 14:32 GMT+00:00 Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Issam AD Issam,<br>
<br>
Like I already mentioned in the previous e-mail, please sign your e-mails to this forum with your affiliation.<br>
<br>
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.<br>
<br>
You do not close the first two namelists.<br>
<br>
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.<br>
<br>
Greetings,<div class="HOEnZb"><div class="h5"><br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Fri, 26 May 2017, Issam AD Issam wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<br>
ecutrho=4*ecutwfc ,but despite all that changes there is no succes i received same error<br>
thank you any way<br>
<br>
<br>
2017-05-26 11:56 GMT+00:00 Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>>:<br>
<br>
Dear Issam AD Issam,<br>
<br>
[Please start a new thread for your postings; and please sign your postings together with your affiliation]<br>
<br>
A comma in the mass for Al?<br>
<br>
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<br>
explicitly? Is 14x14x14 a good sampling of the Brillouin zone (I do not remember what ibrav == 5 is)?<br>
<br>
Greetings from Sunny Paris,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Fri, 26 May 2017, Issam AD Issam wrote:<br>
<br>
Dear PWSCF users,<br>
I'm a beginner in quantum espresso, i tried to run a relaxation calculation of α-Al2O3. i always receive an error in<br>
relax.out i checked the<br>
atomic positions and the lattice parametters i made sure that they are exactly saved in input, i will show you the input<br>
file if you can help me.<br>
<br>
Many thanks in advance,<br>
<br>
&control<br>
calculation = 'relax'<br>
restart_mode = 'from_scratch'<br>
prefix = 'AlO'<br>
tstress = .true.<br>
tprnfor = .true.<br>
pseudo_dir = '/home/isam/Public/upf_files/'<br>
outdir = './scratch/'<br>
verbosity = 'high'<br>
etot_conv_thr = 1e-7<br>
forc_conv_thr = 1e-6<br>
nstep = 5000<br>
wf_collect = .true.<br>
<br>
&system<br>
ibrav = 5<br>
celldm(1) = 9.6945<br>
celldm(4) = 0.56957<br>
nat = 10<br>
ntyp = 2<br>
<br>
nbnd = 14<br>
<br>
ecutwfc = 20<br>
nr1 = 30<br>
nr2 = 18<br>
nr3 = 72 <br>
<br>
&electrons<br>
diagonalization = 'david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.7<br>
conv_thr = 1e-9<br>
electron_maxstep = 999<br>
/<br>
&ions<br>
trust_radius_ini = 0.100<br>
ion_dynamics = 'bfgs'<br>
/<br>
&cell<br>
cell_dynamics = 'bfgs'<br>
wmass = 0.0001<br>
press = 0<br>
cell_factor = 2<br>
/<br>
<br>
ATOMIC_SPECIES<br>
O 15.99940 O.pw91-van_ak.UPF<br>
Al 26,9815386 Al.pbe-mt_fhi.UPF<br>
<br>
ATOMIC_POSITIONS crystal<br>
<br>
Al 0.352 0.352 0.352<br>
Al -0.352 -0.352 0.352<br>
Al 0.852 0.852 0.852<br>
Al 0.148 0.148 0.148<br>
O 0.556 -0.056 0.250<br>
O -0.056 0.250 0.556<br>
O 0.250 0.556 -0.056<br>
O 0.556 1.056 -0.250<br>
O 1.056 -0.250 -0.556<br>
O -0.250 -0.556 1.050<br>
<br>
K_POINTS automatic<br>
14 14 14 3*0<br>
<br>
<br>
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