<html>
<head>
<meta content="text/html; charset=ISO-8859-1"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
Btw: I wanted to say x/y-axes not x/z...<br>
<br>
<div class="moz-cite-prefix">On 09/01/2014 03:57 PM, 琨陶 wrote:<br>
</div>
<blockquote
cite="mid:CAAAZEgm6LuC=ZgescKNyFSwvj_XXzr+LaZN9Mg=FsEoF6Z9VAg@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>
<div>Dear Thomas,<br>
<br>
</div>
Thank you for your suggestions! I will try do some
calculations according to your suggestions.<br>
<br>
</div>
Regards,<br>
</div>
Kun Tao<br>
</div>
<div class="gmail_extra">
<br>
<br>
<div class="gmail_quote">On 1 September 2014 15:47, Thomas
Brumme <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:Thomas.Brumme@impmc.upmc.fr" target="_blank">Thomas.Brumme@impmc.upmc.fr</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div text="#000000" bgcolor="#FFFFFF"> Dear Kun Tao,<br>
<br>
first of all, I would shift the molecule with the iron in
the origin.<br>
If you furthermore align the lobes with the x/z-axes the
code will find<br>
at least some of the symmetries of the molecule and this
will speed up<br>
the calculations.<br>
<br>
Concerning the convergence... I would first try with
gaussian smearing<br>
instead of marzari-vanderbilt and reduce the smearing
(degauss) a little<br>
bit. And if your convergence threshold is 1.D-4 and it's
still not converging<br>
something is wrong maybe with the pseudos?! Even if those
are ultrasoft<br>
ones, a wavefunction cutoff of 27 Ry is maybe to small for
Fe? But maybe<br>
someone else has more experience with those pseudos...<br>
<br>
Regards<br>
<br>
Thomas
<div>
<div class="h5"><br>
<br>
<div>On 09/01/2014 01:57 PM, 琨陶 wrote:<br>
</div>
</div>
</div>
<blockquote type="cite">
<div>
<div class="h5">
<div dir="ltr">
<div>
<div>Dear all, <br>
<br>
</div>
I just start to learn Quantum Espresso, and want
to optimize the geometry of an FePc molecule.
But, it doesn't converge even after 500 steps.
Could you give me some suggestions? Any
suggestions are welcome!<br>
<br>
</div>
<div>Regards,<br>
</div>
<div>Kun Tao<br>
<br>
<br>
</div>
Attached below is the input file:<br>
<br>
&CONTROL<br>
calculation = 'scf'<br>
restart_mode='from_scratch',<br>
prefix='FePc',<br>
pseudo_dir = './',<br>
outdir='./temp'<br>
etot_conv_thr=1.D-4<br>
forc_conv_thr=1.D-2<br>
/<br>
&SYSTEM<br>
ibrav=6,<br>
celldm(1)=41.58,<br>
celldm(3)=0.454545,<br>
nat= 57,<br>
ntyp= 4,<br>
ecutwfc = 27.0,<br>
ecutrho = 250.0,<br>
& occupations='fixed',<br>
smearing='marzari-vanderbilt',<br>
degauss=0.1,<br>
nspin=2,<br>
assume_isolated = 'martyna-tuckerman'<br>
starting_magnetization(1)= 1,<br>
& lda_plus_u = .true.<br>
& Hubbard_U(1)= 1.d-20<br>
& Hubbard_U(2)= 1.d-20<br>
& nbnd = 380<br>
/<br>
&ELECTRONS<br>
diagonalization='cg',<br>
conv_thr = 1.D-4,<br>
mixing_beta = 0.05D0,<br>
electron_maxstep = 500,<br>
/<br>
&IONS<br>
& ion_dynamics = 'bfgs'<br>
bfgs_ndim = 3<br>
/<br>
ATOMIC_SPECIES<br>
C 12.0 C.pw91-van_ak.UPF<br>
H 1.0 H.pw91-van_ak.UPF<br>
N 14.0 N.pw91-van_ak.UPF<br>
Fe 55.8 Fe.pw91-sp-van_ak.UPF<br>
ATOMIC_POSITIONS {Angstrom}<br>
C 12.15539372 13.73909330 5.04996061<br>
C 13.73649156 12.16178989 5.05578041<br>
C 13.43098617 14.43384445 5.05163491<br>
C 14.42783630 13.43936718 5.06136000<br>
C 13.76218534 15.79065418 5.04836023<br>
C 15.78316009 13.77488291 5.07699788<br>
C 13.73909330 9.84460628 5.04996061<br>
C 12.16178989 8.26350933 5.05578041<br>
C 14.43384445 8.56901383 5.05163491<br>
C 13.43936718 7.57216460 5.06136000<br>
C 15.79065418 8.23781467 5.04836023<br>
C 13.77488291 6.21683902 5.07699788<br>
C 9.84460628 8.26090580 5.04996061<br>
C 8.26350933 9.83821011 5.05578041<br>
C 8.56901383 7.56615555 5.05163491<br>
C 7.57216460 8.56063193 5.06136000<br>
C 8.23781467 6.20934671 5.04836023<br>
C 6.21683902 8.22511798 5.07699788<br>
C 8.26090580 12.15539372 5.04996061<br>
C 9.83821011 13.73649156 5.05578041<br>
C 7.56615555 13.43098617 5.05163491<br>
C 8.56063193 14.42783630 5.06136000<br>
C 6.20934671 13.76218534 5.04836023<br>
C 8.22511798 15.78316009 5.07699788<br>
C 6.87043524 16.11305392 5.07808685<br>
C 5.87526149 15.11545813 5.06072640<br>
C 5.88694608 6.87043524 5.07808685<br>
C 6.88454098 5.87526149 5.06072640<br>
C 15.11545813 16.12473762 5.06072640<br>
C 16.11305392 15.12956476 5.07808685<br>
C 16.12473762 6.88454098 5.06072640<br>
C 15.12956476 5.88694608 5.07808685<br>
H 12.98551416 16.55329919 5.03687501<br>
H 16.54878414 13.00105667 5.08993745<br>
H 16.55329919 9.01448494 5.03687501<br>
H 13.00105667 5.45121586 5.08993745<br>
H 9.01448494 5.44669992 5.03687501<br>
H 5.45121586 8.99894244 5.08993745<br>
H 5.44669992 12.98551416 5.03687501<br>
H 8.99894244 16.54878414 5.08993745<br>
H 6.57077259 17.16044581 5.09259462<br>
H 4.82672697 15.41213369 5.05869567<br>
H 4.83955419 6.57077259 5.09259462<br>
H 6.58786541 4.82672697 5.05869567<br>
H 15.41213369 17.17327213 5.05869567<br>
H 17.16044581 15.42922831 5.09259462<br>
H 17.17327213 6.58786541 5.05869567<br>
H 15.42922831 4.83955419 5.09259462<br>
N 12.36901915 9.63413960 5.05092382<br>
N 9.63413960 9.63097996 5.05092382<br>
N 9.63097996 12.36585951 5.05092382<br>
N 14.37677419 11.00406444 5.05336285<br>
N 11.00406444 7.62322491 5.05336285<br>
N 7.62322491 10.99593645 5.05336285<br>
N 10.99593645 14.37677419 5.05336285<br>
N 12.36585951 12.36901915 5.05092382<br>
Fe 11.00000000 11.00000000 5.04961908<br>
K_POINTS Gamma<br>
</div>
<br>
<fieldset></fieldset>
<br>
</div>
</div>
<pre>_______________________________________________
Pw_forum mailing list
<a moz-do-not-send="true" href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>
<a moz-do-not-send="true" href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
<span class="HOEnZb"><font color="#888888"> </font></span></blockquote>
<span class="HOEnZb"><font color="#888888"> <br>
<pre cols="72">--
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris
Tel: +33 (0) 1 442 77204
email: <a moz-do-not-send="true" href="mailto:Thomas.Brumme@impmc.upmc.fr" target="_blank">Thomas.Brumme@impmc.upmc.fr</a></pre>
</font></span></div>
<br>
_______________________________________________<br>
Pw_forum mailing list<br>
<a moz-do-not-send="true" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a moz-do-not-send="true"
href="http://pwscf.org/mailman/listinfo/pw_forum"
target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
</blockquote>
</div>
<br>
</div>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
<pre wrap="">_______________________________________________
Pw_forum mailing list
<a class="moz-txt-link-abbreviated" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>
<a class="moz-txt-link-freetext" href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a></pre>
</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris
Tel: +33 (0) 1 442 77204
email: <a class="moz-txt-link-abbreviated" href="mailto:Thomas.Brumme@impmc.upmc.fr">Thomas.Brumme@impmc.upmc.fr</a></pre>
</body>
</html>