Maybe because you use too many k-points, I guess. Try with a smaller number of k-points first, <br>I've done a test with your input with 2 2 2 k-points and it's very fast.<br> <br>Hope this helps,<br><br><div class="gmail_quote">
On Fri, May 15, 2009 at 4:24 AM, Ruslan S. Yagufarov <span dir="ltr"><<a href="mailto:yagufarov@phys.tsu.ru">yagufarov@phys.tsu.ru</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hello, dear Pwscf users,<br>
<br>
I have a question about phonon dispersion calculation in Ni2MnGa.<br>
The problem is that it takes too much time and the iteration procedure does<br>
not converge at all. I am tried to use various parameters, but without any<br>
success. After doing 100 iterations,<br>
Maybe I'm using wrong threshholds??? (my .scf and .ph inputs are attached<br>
below). As it seems to me? according to the previous post on this forum the<br>
everything is right.<br>
<br>
Actually, the questions are:<br>
<br>
1)How much time does it usually take to calculate correct phonon dispersion<br>
for a system with only 4 atoms (like Ni2MnGa) in the case of non-parallel<br>
execution (assuming that you are using quite good computer with 2 processors<br>
and all parameters are good). Is it possible to have more than 50 hours<br>
calculation???<br>
<br>
2)Can anybody tell me what is wrong with this:<br>
<br>
SCF calculation<br>
<br>
&control<br>
calculation = 'scf',<br>
restart_mode='from_scratch',<br>
prefix='Ni2MnGa',<br>
pseudo_dir = '/home2/ruslan/q/pseudo',<br>
outdir= '/home2/ruslan/out'<br>
tprnfor=.true.<br>
tstress=.true.<br>
/<br>
&system<br>
ibrav= 2, celldm(1) =11.011 , nat = 4, ntyp = 3,<br>
ecutwfc = 27.0, ecutrho =350 , degauss=0.01<br>
smearing = 'mp', occupations = 'smearing', nspin = 2,<br>
starting_magnetization(2) = 1.0<br>
starting_magnetization(1) = 0.3<br>
starting_magnetization(3) = 0<br>
/<br>
&electrons<br>
/<br>
ATOMIC_SPECIES<br>
Ni 58.69 Ni.pbe-nd-rrkjus.UPF<br>
Mn 54.93 Mn.pbe-sp-van.UPF<br>
Ga 69.72 Ga.pbe-nsp-van.UPF<br>
ATOMIC_POSITIONS alat<br>
Ni 0.25 0.25 0.25<br>
Ni -0.25 -0.25 -0.25<br>
Mn -0.50 -0.50 -0.50<br>
Ga 0.00 0.00 0.00<br>
K_POINTS automatic<br>
8 8 8 0 0 0<br>
<br>
PH calculation<br>
<br>
&inputph<br>
prefix='Ni2MnGa',<br>
ldisp=.true.,<br>
alpha_mix(1)=0.1,<br>
tr2_ph=1.0d-12,<br>
nq1=4,<br>
nq2=4,<br>
nq3=4,<br>
amass(1)=58.6943,<br>
amass(2)=54.938049,<br>
amass(3)=69.72,<br>
outdir='/home2/ruslan/out',<br>
fildyn='/home2/ruslan/out/ni2mnga.dynX',<br>
/<br>
<br>
Thank you!<br>
Best regards, Ruslan<br>
Tomsk State University, Institute of Material Science SB RAS<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Tuan Anh Pham<br>Graduate Student <br>University of California, Davis<br>Phone: 530-752-0957<br>Homepage: <a href="http://angstrom.ucdavis.edu/">http://angstrom.ucdavis.edu/</a><br>