<div dir="ltr"><div>Dear PWSCF users,<br></div>I'm a beginner in quantum espresso, i tried to run a relaxation calculation of <span style="font-family:SBL BibLit,SBL Greek,DejaVu Sans,DejaVu Serif,FreeSerif,FreeSans,Athena,Gentium Plus,Gentium,Palatino Linotype,Arial Unicode MS,Lucida Sans Unicode,Lucida Grande,Code2000,sans-serif">α-Al2O3. i always receive an error in relax.out i checked the atomic positions and the lattice parametters i made sure that they are exactly saved in input, i will show you the input file if you can help me.<br></span><br>Many thanks in advance,<br><br>&control<br> calculation = 'relax'<br> restart_mode = 'from_scratch'<br> prefix = 'AlO'<br> tstress = .true.<br> tprnfor = .true.<br> pseudo_dir = '/home/isam/Public/upf_files/'<br> outdir = './scratch/'<br> verbosity = 'high'<br> etot_conv_thr = 1e-7<br> forc_conv_thr = 1e-6<br> nstep = 5000<br> wf_collect = .true.<br><br>&system<br> ibrav = 5<br> celldm(1) = 9.6945<br> celldm(4) = 0.56957<br> nat = 10<br> ntyp = 2<br><br> nbnd = 14<br><br> ecutwfc = 20<br> nr1 = 30<br> nr2 = 18<br> nr3 = 72 <br><br>&electrons<br> diagonalization = 'david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> conv_thr = 1e-9<br> electron_maxstep = 999<br>/<br>&ions<br> trust_radius_ini = 0.100<br> ion_dynamics = 'bfgs'<br>/<br>&cell<br> cell_dynamics = 'bfgs'<br> wmass = 0.0001<br> press = 0<br> cell_factor = 2<br>/<br><br>ATOMIC_SPECIES<br>O 15.99940 O.pw91-van_ak.UPF <br>Al 26,9815386 Al.pbe-mt_fhi.UPF<br><br>ATOMIC_POSITIONS crystal<br><br> Al 0.352 0.352 0.352<br> Al -0.352 -0.352 0.352<br> Al 0.852 0.852 0.852<br> Al 0.148 0.148 0.148<br> O 0.556 -0.056 0.250<br> O -0.056 0.250 0.556<br> O 0.250 0.556 -0.056<br> O 0.556 1.056 -0.250<br> O 1.056 -0.250 -0.556<br> O -0.250 -0.556 1.050<br><br>K_POINTS automatic<br> 14 14 14 3*0<br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-05-26 6:22 GMT+00:00 Jacopo Simoni <span dir="ltr"><<a href="mailto:simonij@tcd.ie" target="_blank">simonij@tcd.ie</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Ok many thanks for the help<br><br></div>Best regards, Jacopo Simoni<br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On 26 May 2017 at 00:03, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Yes<br>
<div class="m_2753883249079894462HOEnZb"><div class="m_2753883249079894462h5"><br>
On Fri, May 26, 2017 at 8:01 AM, Jacopo Simoni <<a href="mailto:simonij@tcd.ie" target="_blank">simonij@tcd.ie</a>> wrote:<br>
> Many thanks for the answer.<br>
><br>
> This means that the G+k points written in the gkvectors.xml file are the<br>
> ones such that<br>
><br>
> \hbar^2|k+G|^2/(2m) < Ecut<br>
><br>
> and they form a sphere not a parallelepiped<br>
> I am right ?<br>
><br>
> On 25 May 2017 at 23:49, Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br>
>><br>
>> Only plane waves with \hbar^2(k+G)^2/(2m) < Ecut are included. The<br>
>> regular grid in G-space must be large enough to include all of them,<br>
>> but it also includes a significant amount of plane waves that exceed<br>
>> the cutoff.<br>
>><br>
>> Paolo<br>
>><br>
>> On Fri, May 26, 2017 at 2:46 AM, Jacopo Simoni <<a href="mailto:simonij@tcd.ie" target="_blank">simonij@tcd.ie</a>> wrote:<br>
>> > Dear PWSCF users,<br>
>> ><br>
>> > I am doing a simple scf calculation for a system of 100 Hydrogen atoms<br>
>> > in a<br>
>> > simple cubic cell.<br>
>> ><br>
>> > I am generating the wave functions with wf_collect=.true. for a single K<br>
>> > vector (0,0,0).<br>
>> ><br>
>> > From the scf output I realized that the total number of G vectors<br>
>> > printed on<br>
>> > the file is 847. I am using ecutwfc=20.0 and the shape of the Kohn-Sham<br>
>> > matrix is<br>
>> ><br>
>> > Kohn-Sham wave functions dimensions=(847, 52)<br>
>> ><br>
>> > where 52 corresponds to the number of bands that I am using in the<br>
>> > calculation.<br>
>> ><br>
>> > However, I am wondering why in the gkvectors.xml file I have a list of G<br>
>> > vectors ranging between -5 and 5 times 2*pi / a (a is the lattice<br>
>> > parameter)<br>
>> > along each primitive lattice direction.<br>
>> ><br>
>> > The total number of points in such a regular grid should be 11*11*11 =<br>
>> > 1331<br>
>> > that is clearly different from 847. What is the meaning of the missing<br>
>> > 484 G<br>
>> > vectors in the grid ? I am a bit confused could you please explain to me<br>
>> > these results ?<br>
>> ><br>
>> > Many thanks in advance,<br>
>> ><br>
>> > Jacopo Simoni,<br>
>> > Los Alamos National Laboratory<br>
>> ><br>
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>><br>
>><br>
>><br>
>> --<br>
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
>> Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
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<br>
<br>
<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216" target="_blank">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222" target="_blank">+39-0432-558222</a><br>
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