<div dir="ltr">QE version?<br></div><br><div class="gmail_quote"><div dir="ltr">On Wed, Oct 10, 2018 at 2:01 PM Lucas Dória <<a href="mailto:lucasdoriacarvalho@hotmail.com">lucasdoriacarvalho@hotmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p style="margin-top:0;margin-bottom:0">Thanks for your reply, Lorenzo.<br>
<br>
The first round of calculations is an scf calculation where I use an automatic grid of k-points:<br>
<br>
</p>
<div>&SYSTEM<br>
celldm(1) = 6.04253156,<br>
degauss = 1.00000e-02,<br>
ecutrho = 148.0000,<br>
ecutwfc = 37.0000,<br>
ibrav = 0,<br>
nat = 7,<br>
nspin = 2,<br>
ntyp = 3,<br>
occupations = 'smearing',<br>
smearing = 'gaussian',<br>
/<br>
<br>
<br>
&ELECTRONS<br>
conv_thr = 1.00000e-10,<br>
electron_maxstep = 200,<br>
mixing_beta = 0.7000,<br>
diagonalization = 'cg',<br>
startingpot = 'atomic',<br>
startingwfc = 'atomic+random',<br>
/<br>
<br>
K_POINTS {automatic}<br>
7 7 1 0 0 0</div>
<br>
The second one is a band calculation with the k-path calculated with XCrysDen (Gg M K Gg):<br>
<br>
<div>&SYSTEM<br>
celldm(1) = 6.04253156,<br>
degauss = 1.00000e-02,<br>
ecutrho = 148.0000,<br>
ecutwfc = 37.0000,<br>
ibrav = 0,<br>
nat = 7,<br>
nspin = 2,<br>
ntyp = 3,<br>
occupations = 'smearing',<br>
smearing = 'gaussian',<br>
/<br>
<br>
&ELECTRONS<br>
diagonalization = 'cg',<br>
conv_thr = 1.00000e-08,<br>
electron_maxstep = 200,<br>
mixing_beta = 4.00000e-01,<br>
startingpot = 'atomic',<br>
startingwfc = 'atomic+random',<br>
/<br>
<br>
KPOINTS {tpiba_b}<br>
0.0000000000 0.0000000000 0.0000000000 1 1 1<br>
0.5000000000 0.0000000000 0.0000000000 6 1 1<br>
0.3333333333 0.3333333333 0.0000000000 6 6 1<br>
0.0000000000 0.0000000000 0.0000000000 1 1 1<br>
</div>
<br>
<p></p>
<p style="margin-top:0;margin-bottom:0">The third and last one is just an input for bands.x:<br>
<br>
</p>
<div>&BANDS<br>
filband = 'bands.dat',<br>
lsym = .false.,<br>
prefix = 'bands_F',<br>
outdir = '/tmp/scratch/ldoria/saida',<br>
/<br>
</div>
<br>
<p style="margin-top:0;margin-bottom:0">Best regards.<br>
Lucas.<br>
</p>
<br>
<div style="color:rgb(0,0,0)">
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<div id="m_6718956881107265270divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>De:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> em nome de Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>><br>
<b>Enviado:</b> quarta-feira, 10 de outubro de 2018 04:39<br>
<b>Para:</b> <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<b>Assunto:</b> Re: [QE-users] Gamma_only case not implemented CRASH</font>
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<div class="m_6718956881107265270BodyFragment"><font size="2"><span style="font-size:11pt">
<div class="m_6718956881107265270PlainText">Dear Lucas,<br>
please provide you input example (to the list, not to me) because:<br>
<br>
1. running bands.x after a calculation at the gamma point only does not <br>
make sense<br>
<br>
-or-<br>
<br>
2. if you did SCF with gamma only, NSCF with more k-points (which is <br>
questionable but legit) and bands.x afterwards, then this error should <br>
not occur, may be a bug<br>
<br>
kind regards<br>
<br>
<br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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