<div dir="ltr"><div><div><div>Dear stefano,<br><br></div>It worked.<br><br></div>Thank you so much,<br><br></div>Mohammad<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sun, Jan 24, 2016 at 7:42 PM, stefano de gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</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">
<div>cholesky decomposition is used in
Davidson diagonalization<br>
it's a problem related to the fact that the matrix is not well
formed due to some reason.<br>
smearing type, mixinng mode, degauss etc apply to the scf cycle
and should be largely un important at the band calculation stage.<br>
<br>
you can try to change diagonalization scheme, using conjugate
gradient that does not call the cholesky decomposition routine.<br>
<br>
stefano<div><div class="h5"><br>
<br>
On 23/01/2016 11:57, Mohamad Moadeli wrote:<br>
</div></div></div>
<blockquote type="cite"><div><div class="h5">
<div dir="ltr">
<div>
<div>
<div>Dear all,<br>
</div>
I am trying to calculate the band structure of NI(111). The
'scf' calculation ran fine, but the 'bands' one stoped at a
specific kpoint. Based on the 5.6 part of FAQ, we changed
the smearing (gaussian, mp, mv), mixing mode (plain,
local-TF), dgauss (0.01, 0.001), kpoint mesh (300, 1000)
and....; but the problem did not solved.<br>
<br>
</div>
The input file:<br>
==========================================================<br>
&control<br>
calculation= 'bands',<br>
restart_mode= 'from_scratch' ,<br>
pseudo_dir = '/home/pseudo/' ,<br>
outdir= 'tmp' ,<br>
prefix= 'lda-fm'<br>
verbosity='high' ,<br>
tstress= .TRUE.<br>
tprnfor= .TRUE.<br>
/<br>
&system<br>
ibrav = 4,<br>
celldm(1)= 4.639055, celldm(3)= 12.00000,<br>
nat =6 , ntyp =1,<br>
nspin =2, starting_magnetization(1)=0.7,<br>
ecutwfc = 65, ecutrho = 450,<br>
occupations =
'smearing',smearing='gaussian',degauss=0.001,<br>
nosym=.true. ,<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8,<br>
mixing_mode = 'plain',<br>
mixing_beta = 0.3 ,<br>
diagonalization = 'david',<br>
electron_maxstep =400,<br>
/<br>
ATOMIC_SPECIES<br>
Ni 58.6934 Ni.pz-n-rrkjus_psl.0.1.UPF<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Ni 0.000000000 0.000000000 0.000000000 0 0 0<br>
Ni 0.666666794 0.333333397 0.066178769<br>
Ni 0.333333588 0.666666794 0.133051982<br>
Ni 0.000000000 0.000000000 0.199970765<br>
Ni 0.666666794 0.333333397 0.266756139<br>
Ni 0.333333588 0.666666794 0.333562723<br>
<br>
K_POINTS crystal<br>
1000<br>
0.0000000000 0.0000000000 0.0000000000 1.0<br>
0.0007898815 0.0007898815 0.0000000000 1.0<br>
0.0015797630 0.0015797630 0.0000000000 1.0<br>
0.0023696445 0.0023696445 0.0000000000 1.0<br>
0.0031595261 0.0031595261 0.0000000000 1.0<br>
0.0039494076 0.0039494076 0.0000000000 1.0<br>
0.0047392891 0.0047392891 0.0000000000 1.0<br>
0.0055291706 0.0055291706 0.0000000000 1.0<br>
0.0063190521 0.0063190521 0.0000000000 1.0<br>
0.0071089336 0.0071089336 0.0000000000 1.0<br>
<span style="background-color:rgb(255,255,0)">
0.0078988152 0.0078988152 0.0000000000 1.0</span><br>
0.0086886967 0.0086886967 0.0000000000 1.0<br>
0.0094785782 0.0094785782 0.0000000000 1.0<br>
........<br>
==========================================================<br>
</div>
<br>
<br>
The output file:<br>
==========================================================<br>
... .<br>
......<br>
Band Structure Calculation<br>
Davidson diagonalization with overlap<br>
<br>
Computing kpt #: 1<br>
total cpu time spent up to now is 12.4 secs<br>
<br>
Computing kpt #: 2<br>
total cpu time spent up to now is 15.7 secs<br>
<br>
Computing kpt #: 3<br>
total cpu time spent up to now is 19.4 secs<br>
<br>
Computing kpt #: 4<br>
total cpu time spent up to now is 24.2 secs<br>
<br>
Computing kpt #: 5<br>
total cpu time spent up to now is 27.9 secs<br>
<br>
Computing kpt #: 6<br>
total cpu time spent up to now is 31.7 secs<br>
<br>
Computing kpt #: 7<br>
total cpu time spent up to now is 37.1 secs<br>
<br>
Computing kpt #: 8<br>
total cpu time spent up to now is 42.0 secs<br>
<br>
Computing kpt #: 9<br>
total cpu time spent up to now is 47.7 secs<br>
<br>
Computing kpt #: 10<br>
total cpu time spent up to now is 53.0 secs<br>
<br>
Computing kpt #: 11<br>
<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine cdiaghg (130):<br>
problems computing cholesky<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
stopping ...<br>
.......<br>
==========================================================<br>
<div>We changed the number of kpoints, but when it reached <i>that</i>
kpoint, it stoped.<br>
<br>
<br>
</div>
<div>Any help would be greatly appreciated. <br>
<br>
</div>
<div>Mohammad Moaddeli,<br>
<br>
</div>
<div>Chahid Chamran University of Ahvaz, Ahvaz.<br>
</div>
</div>
<br>
<fieldset></fieldset>
<br>
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