<html>
<head>
<meta content="text/html; charset=utf-8" http-equiv="Content-Type">
<link href="chrome://translator/skin/floatingPanel.css"
type="text/css" rel="stylesheet">
</head>
<body bgcolor="#CCCCFF" text="#333399">
i'm not sure whether you are using the TB09, check the beginning of
the outfile.<br>
As soon as I've time, I'll make the test myself.<br>
Can you share your input file ?<br>
I think you are using TPSS pseudopotential not TB09.<br>
<br>
<div class="moz-cite-prefix">On 04/08/2015 09:05 AM, plgong wrote:<br>
</div>
<blockquote
cite="mid:ca1581.215bd.14c968fd70c.Coremail.plgong@theory.issp.ac.cn"
type="cite">
<pre wrap="">Dear Éric Germaneau,
I did a test on gap of Silicon using tb09. This time I used a another pseudopotential (Si.tpss-mt.UPF)
and it converged lastly. But the gap converged to 1.75 eV, larrger than experimental results （1.17eV）.
I saw a literature on the gap calculaion with MBJ (tb09) for silicon, and it showed that theoretical results coincide with that in experiment. I an confused.
A few days ago, I tried to installed the libxc linked to QE, and my procedure was the following,
1. intall libxc;
2. install QE and modify make.sys,
(DFLAGS = -D__LIBXC -D__INTEL -D__FFTW -D__MPI -D__PARA -D__SCALAPACK $(MANUAL_DFLAGS
LD_LIBS = -L/home/plgong/software/QE512/libxc-2.2.2/lib -lxcf90 -lxc)
The above make QE linkig libxc sucessfully.
But, I have a question: I do not understand the tips
1. move to libxc, getting rid of all duplicated functionals, keeping only
those that are not available in libxc;
2. add the possibility to use any functional from libxc (currently only a few
can be used). This may require serious restructuring work in our XC
functional (il-)logic, that has become clumsy, obscure and redundant.
Whether the above installation leads to larger gap in my test?
Best wishes
P L Gong
</pre>
<blockquote type="cite">
<pre wrap="">-----原始邮件-----
发件人:"Éric Germaneau" <a class="moz-txt-link-rfc2396E" href="mailto:germaneau@sjtu.edu.cn"><germaneau@sjtu.edu.cn></a>
发送时间:2015年4月8日 星期三
收件人:"PWSCF Forum" <a class="moz-txt-link-rfc2396E" href="mailto:pw_forum@pwscf.org"><pw_forum@pwscf.org></a>
抄送:
主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem
I'll install it and make the test.
Just give me some little time please.
On 04/07/2015 08:44 PM, plgong wrote:
</pre>
<blockquote type="cite">
<pre wrap="">Dear pwscf_user,
Recently, I used the tb09 (Meta-GGA) in the version of QE5.1.2, but it aways did not converge.
The error is like,
'Error in routine cdiaghg (23):
eigenvectors failed to converge'
I have performed too much tests on Ecutoff, k_points, degauss, as well as reduce mixing. What should I do?
My input file is,
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './tmp' ,
pseudo_dir = './' ,
verbosity='high',
prefix = 'graphene' ,
/
&SYSTEM
ibrav =0,
nat = 2
ntyp = 1,
celldm(1)=1.89,
ecutwfc= 60
input_dft='tb09'
nosym = .false. ,
tot_charge = 0.000000,
occupations = 'fixed', nbnd=24
/
&ELECTRONS
conv_thr = 1.D-7 ,
mixing_mode = 'plain' ,
mixing_beta = 0.1D0 , mixing_ndim=12
diagonalization = 'cg' ,
/
&IONS
ion_dynamics = 'bfgs' ,
pot_extrapolation = 'second_order' ,
wfc_extrapolation = 'second_order' ,
/
ATOMIC_SPECIES
Si 12.01000 Si.pz-vbc.UPF
K_POINTS automatic
12 12 12 0 0 0
CELL_PARAMETERS
0.000000000000000 2.715350000000000 2.715350000000000
2.715350000000000 -0.000000000000001 2.715350000000000
2.715350000000000 2.715349999999999 -0.000000000000000
ATOMIC_POSITIONS (crystal)
Si 0.0000000000000000 0.0000000000000000 0.0000000000000000
Si 0.2500000000000000 1.2500000000000002 0.2500000000000001
PL Gong
--
====================================================
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: <a class="moz-txt-link-abbreviated" href="mailto:plgong@theory.issp.ac.cn">plgong@theory.issp.ac.cn</a>
========================================================================
_______________________________________________
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>
<pre wrap="">
--
Éric Germaneau (艾海克), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
<a class="moz-txt-link-abbreviated" href="mailto:Email:germaneau@sjtu.edu.cnMobi:+86-136-4161-6480">Email:germaneau@sjtu.edu.cnMobi:+86-136-4161-6480</a> <a class="moz-txt-link-freetext" href="http://hpc.sjtu.edu.cn">http://hpc.sjtu.edu.cn</a>
</pre>
</blockquote>
<pre wrap="">
--
====================================================
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: <a class="moz-txt-link-abbreviated" href="mailto:plgong@theory.issp.ac.cn">plgong@theory.issp.ac.cn</a>
========================================================================
_______________________________________________
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>
<div class="moz-signature">-- <br>
<font color="#333399">
Éric Germaneau (艾海克), Specialist<br>
Center for High Performance Computing<br>
Shanghai Jiao Tong University<br>
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240
China<br>
<a class="moz-txt-link-abbreviated" href="mailto:M:germaneau@sjtu.edu.cn">M:germaneau@sjtu.edu.cn</a> P:+86-136-4161-6480
W:<a class="moz-txt-link-freetext" href="http://hpc.sjtu.edu.cn">http://hpc.sjtu.edu.cn</a>
</font>
</div>
<div style="bottom: auto; left: 13px; right: auto; top: 68px;
display: none;" class="translator-theme-default"
id="translator-floating-panel">
<div title="Click to translate"
id="translator-floating-panel-button"></div>
</div>
</body>
</html>