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I'll install it and make the test.<br>
Just give me some little time please.<br>
<br>
<div class="moz-cite-prefix">On 04/07/2015 08:44 PM, plgong wrote:<br>
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<blockquote
cite="mid:10ae191.20be2.14c93e90991.Coremail.plgong@theory.issp.ac.cn"
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>
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<br>
<div class="moz-signature">-- <br>
<font color="#000066">
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:Email:germaneau@sjtu.edu.cn">Email:germaneau@sjtu.edu.cn</a> Mobi:+86-136-4161-6480
<a class="moz-txt-link-freetext" href="http://hpc.sjtu.edu.cn">http://hpc.sjtu.edu.cn</a>
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