<div dir="ltr">dear Youssef<div><br></div><div>1) <span style="font-family:Dotum;font-size:13.3333330154419px">starting_magnetization(1) = 3 ..?? must be between 0 to 1, read the QE manual</span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px">2) </span><span style="font-family:Dotum;font-size:13.3333330154419px">diagonalization='cg' try with "david", is faster that "cg"</span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px">3) why </span><span style="font-family:Dotum;font-size:13.3333330154419px"> </span><span style="font-family:Dotum;font-size:13.3333330154419px">ion_dynamics = 'damp' , try with default "bfgs"</span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px">4) try to use US pseudos, an converge the "</span><span style="font-family:Dotum;font-size:13.3333330154419px">ecutwfc" value</span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px"><br></span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px">Best</span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px"><br></span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px">Arles V. Gil Rebaza</span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px">Instituto de Fisica La Plata</span></div><div><span style="font-family:Dotum;font-size:13.3333330154419px">La Plata - Argentina</span></div></div><div class="gmail_extra"><br><div class="gmail_quote">2015-07-11 6:43 GMT-03:00 YousafMasood <span dir="ltr"><<a href="mailto:masyousaf1@unist.ac.kr" target="_blank">masyousaf1@unist.ac.kr</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div style="font-size:10pt;font-family:Dotum">
Dear Youssef,<br><br>Sorry for late follow up. I was going through calculation so thought should report success or failure. Calculation is still running. Suspecting it will not converge. I reduce the convergence criteria. Kindly check the modified input file after incorporating few advises from you and others. Is there any way to reduce the computational time too in my case ? Many thanks for your support and help. I am attaching iput file, Total energy, scf etc. Kindly share your expert opinion.<br><br>Masood Yousaf<br><br>/<br> &system<br> ibrav= 0<br> nat= 20, ntyp= 4<br> nspin =2<br> starting_magnetization(1) = 3<br> ecutwfc =60.0<br> occupations='smearing'<br> degauss=0.002<br> smearing='mv',<br>/<br> &electrons<br> conv_thr=1.0D-9<br> mixing_mode='plain'<br>&
nbsp; scf_must_converge=.false.<br> mixing_beta=0.1D0<br> diagonalization='cg'<br>! electron_maxstep=400<br> /<br>&ions<br> ion_dynamics = 'damp'<br> /<br>! &cell<br>! cell_dynamics = 'damp-w'<br>! cell_factor = 10.1D0<br>/<br>CELL_PARAMETERS {angstrom}<br> 4.9363447999999996 0.0000000000000000 0.0000000000000000<br> 2.4681723999999998 4.2750000000000004 0.0000000000000000<br> 0.0000000000000000 0.0000000000000000 24.0000000000000000<br>ATOMIC_SPECIES<br>Ni 58.6934 Ni.pbe-mt_fhi.UPF<br>C 12.0111 C.pbe-mt_fhi.UPF<br>O 15.9994 O.pbe-mt_fhi.UPF<br>H 1.0079 H.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Ni 3.405403921 &nb
sp; 3.130350917 14.125611319<br>Ni &n!
bsp;&nbs
p; 4.629231951 2.413953476 11.993008972<br>Ni 3.405335257 1.693362450 9.952775371<br>Ni 5.875912644 3.121368147 14.007672166<br>Ni 2.180126938 2.413095897 11.992165894<br>Ni 5.873608812 1.692968740 9.939562247<br>Ni 2.174105005 0.985635204 14.000549963<br>Ni 3.403748259 0.271476931 11.980366231<br>Ni 4.638154877 3.830367033 9.957550283<br>Ni 4.637721775 0.985632002 14.002757397<br>Ni 0.936925856 0.263591625 11.992128235<br>Ni &nb
sp; 7.109452037 3.829909532 9.959948515<br>C 3.410796313 2.964670060 15.863641211<br>O 3.491259539 2.778273408 16.996923216<br>H 5.658836330 2.633353812 16.273547156<br>H 6.240276767 2.196239539 16.454541239<br>H 5.182202451 0.924687802 16.798637017<br>H 4.870843632 0.455836653 17.307149238<br>H 3.154834438 0.288028437 16.530522777<br>H 2.698159980 -0.182844444 16.905529536<br>K_POINTS {automatic}<br> 5 5 1 0 0 0<br><br>! total energy  
; = &nb!
sp; 
; -884.51570952 Ry<br>! total energy = -884.51925115 Ry<br>! total energy = -884.52294577 Ry<br>! total energy = -884.52558122 Ry<br>! total energy = -884.53718613 Ry<br>! total energy = -884.52346777 Ry<br>! total energy = -884.53779873 Ry<br>! total energy
= -884.53477074 Ry<br>! total energy = -884.54152710 Ry<br>! total energy = -884.54220774 Ry<br>! total energy = -884.54456334 Ry<br>! total energy = -884.54604077 Ry<br>! total energy = -884.54809193 Ry<br>! total energy = -884.55287347
Ry<br>! total energy &nbs!
p;
= -884.55752065 Ry<br>! total energy = -884.55912769 Ry<br>! total energy = -884.56152035 Ry<br>! total energy = -884.56460789 Ry<br>! total energy = -884.56881765 Ry<br>! total energy = -884.57155725 Ry<br>! total energy = -884.57267502 R
y<br><br>...................................................................<br><br> Total force = 0.089496 Total SCF correction = 0.034628<br> Total force = 0.197707 Total SCF correction = 0.162788<br> Total force = 0.078250 Total SCF correction = 0.066883<br> Total force = 0.101765 Total SCF correction = 0.035117<br> Total force = 0.155583 Total SCF correction = 0.063486<br> Total force = 0.300181 Total SCF correction =
0.002450<br> Total forc!
e = 
; 0.120349 Total SCF correction = 0.012629<br> Total force = 0.095108 Total SCF correction = 0.025083<br> Total force = 0.030481 Total SCF correction = 0.012054<br> Total force = 0.053816 Total SCF correction = 0.010666<br> Total force = 0.056327 Total SCF correction = 0.015080<br> Total force = 0.145837 Total SCF correction = 0.016311<br> Total force = 0.173223 Total S
CF correction = 0.007079<br> Total force = 0.111422 Total SCF correction = 0.002340<br> Total force = 0.027879 Total SCF correction = 0.001915<br> Total force = 0.038896 Total SCF correction = 0.018196<br> Total force = 0.053953 Total SCF correction = 0.009868<br> Total force = 0.064131 Total SCF correction = 0.007218<br> Total force = 0.062632 Total SCF correction = 0.010755<br> &
nbsp; Total force = 0.06!
8752&nbs
p; Total SCF correction = 0.028441<br> Total force = 0.044486 Total SCF correction = 0.011410<br>.........................................................................................<br> I also get these in different iterations<br><br> c_bands: 4 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 5 eigenvalues not converged<br> c_bands: 4 eigenvalues not converged<br> c_bands: 1 eigenvalues not converged<br> c_bands: 3 eigenvalues not converged<br><br> <p> </p><blockquote style="PADDING-RIGHT:0px;PADDING-LEFT:5px;MARGIN-LEFT:5px;BORDER-LEFT:#000000 2px solid;MARGIN-RIGHT:0px"><p>------------ Original Message ------------<br><b>From :</b> "Youssef"<<a href="mailto:aharbil@gmail.com" target="_blank">aharbil@gmail.com</a>><br><b>To :</b> <a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a><br><b>Subject :</b> Re: [Pw_forum] Convergence Problem for Ni111-3 layer system<br><b>Date :</b> 2015/07/09 21:12</p><div style="font-family:Gulim,AppleGothic,sans-serif;font-size:10pt"><p>Dear Massoud,<br></p><blockquote type="cite"><div><br></div><div>If I was you, first thing I do is to minimize the electronic convergence threshold to 1.0D-9 Ry, the calculated forces are simply wrong (>10x scf Correction).</div><div>! conv_thr=1.0D-8 is ignored, QE took the default value of 1.0D-6 which isn't enough in your case.</div><div><br></div><div>Youssef Aharbil,</div><div>Laboratory of Physics and Chemistry of Materials</div><div>Faculty of sciences Ben msik, Casablanca</div><div>Morocco</div><div><br></div><div><br>
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