Dear Ali,<br>thanks a lot for the warning I will select carefully pseudopotentials for the future!<br>Best regards,<br>Mauro.<br><br><div class="gmail_quote">2013/2/8 Ali KACHMAR <span dir="ltr"><<a href="mailto:kachmar_ali@hotmail.fr" target="_blank">kachmar_ali@hotmail.fr</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div><div dir="ltr">
<div dir="ltr">
<div dir="ltr">Dear Mauro,<br><br>My reply is going to be only a warning about your Fluor pseudopotential and not related to the error you get in case you get your pseudo from QE-website. There was a cdiaghg error reported in January about those pseudopotentials<br>
<br>(C 12.011 C.pbe-van_bm.UPF,<br> F 18.998 F.pbe-n-van.UPF,<br>H 1.00794 H.pbe-van_bm.UPF).<br><br>and below is Paolo's reply regarding the error reported:<br><br>> From: <a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a><br>
> Date: Tue, 8 Jan 2013 11:44:56 +0100<br>> To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>> Subject: Re: [Pw_forum] troubleshooting cdiaghg-have checked faq<br><br>> - pseudopotentials are not so good<br>
> Unfortunately the latter case seems to be the relevant one here<br><br>For sure, we did not know exactly which one of them was not good and I don't know if the Fluor pseudo is good or not. Thus, at least one of (C.pbe-van_bm.UPF, H.pbe-van_bm.UPF) is not good!!!<br>
<br>Best,<br>Ali<br><br><div><div></div><hr>Date: Fri, 8 Feb 2013 16:31:48 +0100<br>From: <a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a><br>To: <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br>
Subject: [Pw_forum] Error with neb.x<div><div class="h5"><br><br>Dear all,<br>sorry for disturbing but I cannot find a solution in the mailing list.<br>I'm trying to use neb.x to simulate the diffusion of a F vacancy in a LiF crystal. The run calculates well the first two images and then exit at the third with the error:<br>
<br>Error in routine set_sym_bl (1):<br> Symmetry group not a group! Use standard orientations for axis<br><br>How can I fix this problem?<br>My input is reported below.<br><br>Thanks a lot and best regards,<br>Mauro Sgroi.<br>
Centro Ricerche FIAT<br><br><br>BEGIN<br>BEGIN_PATH_INPUT<br>&PATH<br> restart_mode = 'from_scratch'<br> string_method = 'neb',<br> nstep_path = 200,<br> ds = 1.D0,<br>
opt_scheme = "broyden2",<br> num_of_images = 9,<br> k_max = 0.3D0,<br> k_min = 0.2D0,<br> CI_scheme = "no-CI",<br> path_thr = 0.1D0,<br>/<br>
END_PATH_INPUT<br>
BEGIN_ENGINE_INPUT<br>&CONTROL<br> pseudo_dir='/usr2/sgroi/DATABASE/ESPRESSO',<br> prefix='lif',<br> outdir='./data',<br> wf_collect=.false.,<br> disk_io='none',<br>/<br>
&SYSTEM<br> ibrav=0,<br> celldm(1)=15.393<br> nat=63,<br> ntyp=2,<br> ecutwfc=30,<br> ecutrho=360,<br> nbnd=160,<br> tot_charge=+1,<br> occupations='smearing',<br> degauss=0.01<br>
/<br>&ELECTRONS<br> conv_thr=1.0d-8,<br> mixing_beta=0.7,<br> electron_maxstep=250<br>/<br><br>ATOMIC_SPECIES<br> Li 6.941 Li.pbe-s-van_ak.UPF<br> F 18.99843 F.pbe-n-van.UPF<br><br>BEGIN_POSITIONS<br>FIRST_IMAGE<br>
ATOMIC_POSITIONS { alat } <br>Li 0.0 0.0 0.0 0 0 0 <br>Li 0.0 0.0 0.50 0 0 0<br>Li 0.0 0.50 0.0 0 0 0<br>Li 0.0 0.50 0.50 1 1 1 <br>Li 0.50 0.0 0.0 0 0 0<br>
Li 0.50 0.0 0.50 1 1 1 <br>Li 0.50 0.50 0.0 0 0 0 <br>Li 0.50 0.50 0.50 1 1 1 <br>Li 0.0 0.25 0.25 0 0 0 <br>Li 0.0 0.25 0.75 0 0 0 <br>Li 0.0 0.75 0.25 1 1 1<br>
Li 0.0 0.75 0.75 1 1 1<br>Li 0.50 0.25 0.25 1 1 1 <br>Li 0.50 0.25 0.75 1 1 1 <br>Li 0.50 0.75 0.25 0 0 0 <br>Li 0.50 0.75 0.75 0 0 0 <br>Li 0.25 0.0 0.25 0 0 0 <br>
Li 0.25 0.0 0.75 0 0 0 <br>Li 0.25 0.50 0.25 1 1 1 <br>Li 0.25 0.50 0.75 1 1 1 <br>Li 0.75 0.0 0.25 1 1 1<br>Li 0.75 0.0 0.75 1 1 1<br>Li 0.75 0.50 0.25 0 0 0 <br>
Li 0.75 0.50 0.75 0 0 0 <br>Li 0.25 0.25 0.0 0 0 0 <br>Li 0.25 0.25 0.50 1 1 1<br>Li 0.25 0.75 0.0 0 0 0 <br>Li 0.25 0.75 0.50 1 1 1<br>Li 0.75 0.25 0.0 0 0 0 <br>
Li 0.75 0.25 0.50 1 1 1<br>Li 0.75 0.75 0.0 0 0 0 <br>Li 0.75 0.75 0.50 0 0 0 <br>F 0.25 0.25 0.25 1 1 1 <br>F 0.25 0.25 0.75 1 1 1 <br>F 0.25 0.75 0.25 1 1 1 <br>
F 0.25 0.75 0.75 1 1 1<br>F 0.75 0.25 0.25 1 1 1 <br>F 0.75 0.25 0.75 1 1 1 <br>F 0.75 0.75 0.25 0 0 0 <br>F 0.75 0.75 0.75 0 0 0 <br>F 0.25 0.50 0.0 0 0 0<br>
F 0.25 0.0 0.50 0 0 0<br>F 0.25 0.0 0.0 0 0 0<br>F 0.75 0.50 0.50 0 0 0 <br>F 0.75 0.50 0.0 0 0 0<br>F 0.75 0.0 0.50 1 1 1<br>F 0.75 0.0 0.0 0 0 0<br>
F 0.50 0.25 0.50 0 0 0 <br>F 0.50 0.25 0.0 0 0 0<br>F 0.50 0.75 0.50 0 0 0 <br>F 0.50 0.75 0.0 0 0 0<br>F 0.0 0.25 0.50 0 0 0<br>F 0.0 0.25 0.0 0 0 0<br>
F 0.0 0.75 0.50 1 1 1 <br>F 0.0 0.75 0.0 0 0 0<br>F 0.50 0.50 0.25 1 1 1 <br>F 0.50 0.50 0.75 1 1 1 <br>F 0.50 0.0 0.25 1 1 1 <br>F 0.50 0.0 0.75 1 1 1 <br>
F 0.0 0.50 0.25 1 1 1 <br>F 0.0 0.50 0.75 1 1 1 <br>F 0.0 0.0 0.25 0 0 0<br>F 0.0 0.0 0.75 0 0 0<br><br>LAST_IMAGE<br>ATOMIC_POSITIONS { alat }<br>Li 0.0 0.0 0.0 0 0 0 <br>
Li 0.0 0.0 0.50 0 0 0<br>Li 0.0 0.50 0.0 0 0 0<br>Li 0.0 0.50 0.50 1 1 1 <br>Li 0.50 0.0 0.0 0 0 0<br>Li 0.50 0.0 0.50 1 1 1 <br>Li 0.50 0.50 0.0 0 0 0 <br>
Li 0.50 0.50 0.50 1 1 1 <br>Li 0.0 0.25 0.25 0 0 0 <br>Li 0.0 0.25 0.75 0 0 0 <br>Li 0.0 0.75 0.25 1 1 1<br>Li 0.0 0.75 0.75 1 1 1<br>Li 0.50 0.25 0.25 1 1 1 <br>
Li 0.50 0.25 0.75 1 1 1 <br>Li 0.50 0.75 0.25 0 0 0 <br>Li 0.50 0.75 0.75 0 0 0 <br>Li 0.25 0.0 0.25 0 0 0 <br>Li 0.25 0.0 0.75 0 0 0 <br>Li 0.25 0.50 0.25 1 1 1 <br>
Li 0.25 0.50 0.75 1 1 1 <br>Li 0.75 0.0 0.25 1 1 1<br>Li 0.75 0.0 0.75 1 1 1<br>Li 0.75 0.50 0.25 0 0 0 <br>Li 0.75 0.50 0.75 0 0 0 <br>Li 0.25 0.25 0.0 0 0 0 <br>
Li 0.25 0.25 0.50 1 1 1<br>Li 0.25 0.75 0.0 0 0 0 <br>Li 0.25 0.75 0.50 1 1 1<br>Li 0.75 0.25 0.0 0 0 0 <br>Li 0.75 0.25 0.50 1 1 1<br>Li 0.75 0.75 0.0 0 0 0 <br>
Li 0.75 0.75 0.50 0 0 0 <br>F 0.25 0.25 0.25 1 1 1 <br>F 0.25 0.25 0.75 1 1 1 <br>F 0.25 0.75 0.25 1 1 1 <br>F 0.25 0.75 0.75 1 1 1<br>F 0.75 0.25 0.25 1 1 1 <br>
F 0.75 0.25 0.75 1 1 1 <br>F 0.75 0.75 0.25 0 0 0 <br>F 0.75 0.75 0.75 0 0 0 <br>F 0.25 0.50 0.0 0 0 0<br>F 0.25 0.0 0.50 0 0 0<br>F 0.25 0.0 0.0 0 0 0<br>
F 0.75 0.50 0.50 0 0 0 <br>F 0.75 0.50 0.0 0 0 0<br>F 0.75 0.0 0.50 1 1 1<br>F 0.75 0.0 0.0 0 0 0<br>F 0.25 0.5 0.50 0 0 0 <br>F 0.50 0.25 0.0 0 0 0<br>
F 0.50 0.75 0.50 0 0 0 <br>F 0.50 0.75 0.0 0 0 0<br>F 0.0 0.25 0.50 0 0 0<br>F 0.0 0.25 0.0 0 0 0<br>F 0.0 0.75 0.50 1 1 1 <br>F 0.0 0.75 0.0 0 0 0<br>
F 0.50 0.50 0.25 1 1 1 <br>F 0.50 0.50 0.75 1 1 1 <br>F 0.50 0.0 0.25 1 1 1 <br>F 0.50 0.0 0.75 1 1 1 <br>F 0.0 0.50 0.25 1 1 1 <br>F 0.0 0.50 0.75 1 1 1 <br>
F 0.0 0.0 0.25 0 0 0<br>F 0.0 0.0 0.75 0 0 0<br><br>END_POSITIONS<br><br>K_POINTS {gamma}<br><br>CELL_PARAMETERS {alat}<br>1 0 0<br>0 1 0<br>0 0 1<br><br>END_ENGINE_INPUT<br><br>END<br>
<br>
<br></div></div>_______________________________________________
Pw_forum mailing list
<a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a></div></div>
</div>
</div></div>
<br>_______________________________________________<br>
Pw_forum mailing list<br>
<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
<a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br>