<p style="margin: 0px; padding: 0px;">Thanks Layla. Got it!</p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">Best,</p><p style="margin: 0px; padding: 0px;">G</p><p style="margin: 0px; padding: 0px;"><br></p>
<blockquote>
----Messaggio originale----<br>
Da: lmartinsamos@gmail.com<br>
Data: 26/01/2012 16.11<br>
A: "giacsport@libero.it"<giacsport@libero.it><br>
Cc: <pw_forum@pwscf.org><br>
Ogg: Re: [Pw_forum] (no subject)<br>
<br>
Dear Giacomo, you are trying to make an EXX calculation did you compile addig by hand in the make.sys file (DFLAGS and FDFLAGS) the -DEXX flag? <br><br>bests<br><br>Layla<br><br><div class="gmail_quote">2012/1/26 <a href="mailto:giacsport@libero.it" mce_href="mailto:giacsport@libero.it">giacsport@libero.it</a> <span dir="ltr"><<a href="mailto:giacsport@libero.it" mce_href="mailto:giacsport@libero.it">giacsport@libero.it</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex" mce_style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear All,<br>
I have installed the 4.3.2 version of pwscf on the CINECA sp6<br>
machine. The compilation was successful.<br>
Now I am trying to make some benchmark calculations with some pseudos I<br>
previously used and well tested.<br>
As far as I launch the job whose input you find below, I get the "usual" error<br>
message regarding the namelist error, i.e.<br>
<br>
<br>
Program PWSCF v.4.3.2 starts on 26Jan2012 at 11:22:14<br>
<br>
Parallel version (MPI), running on 8 processors<br>
R & G space division: proc/pool = 8<br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
Waiting for input...<br>
Reading input from stdin<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
from read_namelists : error # 88<br>
reading namelist system<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
<br>
<br>
Now, I find it quite strange, because exactly same input and pseudos gave no<br>
error message in a local cluster (Intel Xeon machine).<br>
Can you help me?<br>
Thanks!<br>
<br>
Giacomo<br>
<br>
<br>
<br>
<br>
&CONTROL<br>
calculation = "relax"<br>
pseudo_dir = './'<br>
outdir='./',<br>
restart_mode="from_scratch",<br>
prefix='ZnO_WZ',<br>
tprnfor = .true.,<br>
tstress = .true.,<br>
wf_collect=.true.,<br>
/<br>
&SYSTEM<br>
ibrav= 4, celldm(1) =6.13821, celldm(3)=1.6023951, nat= 4, ntyp= 2,<br>
ecutwfc =105.0, nbnd = 100,<br>
input_dft='hse', nqx1 = 3, nqx2 = 3, nqx3 = 2,<br>
x_gamma_extrapolation = .TRUE.<br>
/<br>
&ELECTRONS<br>
diagonalization='david'<br>
mixing_mode = 'plain'<br>
mixing_beta = 0.7<br>
conv_thr = 1.0d-8<br>
/<br>
&IONS<br>
ion_dynamics='bfgs'<br>
/<br>
ATOMIC_SPECIES<br>
Zn 65.38 Zn_pz-12.cpi.UPF<br>
O 15.9994 O.pz-mt.UPF<br>
ATOMIC_POSITIONS (crystal)<br>
Zn 0.935705 1.62101 0.<br>
Zn 1.87141 0. 2.5938<br>
O 0.935705 1.62101 1.98114<br>
O 1.87141 0. 4.57494<br>
K_POINTS (automatic)<br>
9 9 6 0 0 0<br>
<br>
<br>
<br>
--<br>
Giacomo GIORGI<br>
<br>
Department of Chemical System Engineering,<br>
School of Engineering, The University of Tokyo<br>
7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan<br>
E-mail: <a href="mailto:giacomo@tcl.t.u-tokyo.ac.jp" mce_href="mailto:giacomo@tcl.t.u-tokyo.ac.jp">giacomo@tcl.t.u-tokyo.ac.jp</a><br>
<br>
<br>
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</blockquote></div><br>
<br>
</blockquote><p><br></p>