<div dir="ltr"><font face="tahoma, sans-serif">Dear <span style="white-space:nowrap">Regina, </span></font><div><span style="white-space:nowrap"><font face="tahoma, sans-serif"><br></font></span></div><div><font face="tahoma, sans-serif"><span style="white-space:nowrap">Please add the following to the </span><span style="white-space:nowrap">&electrons </span>section and reduce mixing_beta to 0.5 or less</font></div><div><font face="tahoma, sans-serif"><br></font></div><div><font face="tahoma, sans-serif"> <b> mixing_mode='local-TF'</b><br></font></div><div><font face="tahoma, sans-serif"><br></font></div><div><font face="tahoma, sans-serif">I calculated this with 6x6x1 mesh in order to gain time.</font></div><div><br></div><div><font face="tahoma, sans-serif">result;</font></div><div><font face="tahoma, sans-serif"><br></font></div><div><div><font face="tahoma, sans-serif">one-electron contribution = -9188.05659192 Ry</font></div><div><font face="tahoma, sans-serif"> hartree contribution = 4706.16324373 Ry</font></div><div><font face="tahoma, sans-serif"> xc contribution = -553.52233265 Ry</font></div><div><font face="tahoma, sans-serif"> ewald contribution = 3996.04511660 Ry</font></div><div><font face="tahoma, sans-serif"> smearing contrib. (-TS) = -0.00116989 Ry</font></div><div><font face="tahoma, sans-serif"><br></font></div><div><font face="tahoma, sans-serif"> convergence has been achieved in 21 iterations</font></div></div><div><font face="tahoma, sans-serif"><br></font></div><div><font face="tahoma, sans-serif"><br></font></div><div><font face="tahoma, sans-serif">Bests</font></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2016-07-20 16:34 GMT+03:00 Regina Lelis de Sousa <span dir="ltr"><<a href="mailto:rlsousa@mail.uft.edu.br" target="_blank">rlsousa@mail.uft.edu.br</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Dear all,<br>I am studying Pt(111) and Pt(100) surfaces (using a slab model) with PWSCF. I ran a structural relaxations for slabs containing 4 - 9 atomic planes (layers) and everything was fine. In all calculations a vacuum region of the order of 15 Angstroms was used. However, in the calculations with 10 atomic planes or more the SCF procedure does not converge and i do not understand the reason. I did some changes on SCF procedure (for example: I tested cg method among other things). Does anyone notice some mistake with the input file or with my atomic coordinates? Any help would be appreciated.<br><br><br> The inputs and outputs are:<br><br>1 - First Try:<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br>&control<br> calculation = 'relax'<br> restart_mode='from_scratch',<br> prefix='Pt_100_12_layers_15_vacuo',<br> tprnfor = .true.,<br> tstress =.true.,<br> verbosity ='high',<br> pseudo_dir = '/home/rlsousa/Pseudopot',<br> /<br> &system<br> ibrav= 6,<br>A = 2.831157456,<br>C=37.2,<br> nat= 12,<br> ntyp= 1,<br> ecutwfc =35.0,<br> ecutrho = 350.0,<br> occupations='smearing',<br> smearing='marzari-vanderbilt',<br> degauss=0.01, !I tested this.<br> /<br> &electrons<br> mixing_beta = 0.7,<br> conv_thr = 1.0d-8<br>electron_maxstep = 600,<br> /<br>&ions<br>/<br>ATOMIC_SPECIES<br>Pt 195.084 Pt.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Pt 0.000000 0.000000 0.000000<br>Pt 1.414214 1.414214 2.000000<br>Pt 0.000000 0.000000 4.000000<br>Pt 1.414214 1.414214 6.000000<br>Pt 0.000000 0.000000 8.000000<br>Pt 1.414214 1.414214 10.000000<br>Pt 0.000000 0.000000 12.000000<br>Pt 1.414214 1.414214 14.000000<br>Pt 0.000000 0.000000 16.000000<br>Pt 1.414214 1.414214 18.000000<br>Pt 0.000000 0.000000 20.000000<br>Pt 1.414214 1.414214 22.000000<br>K_POINTS AUTOMATIC<br>16 16 1 1 1 1<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br>OUTPUT:<br><br> Program PWSCF v.5.0.1 starts on 3Mar2016 at 1:58: 2<br>...<br><br>...<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 35.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 4.0<br><br> total cpu time spent up to now is 212.7 secs<br><br> total energy = -1037.38592080 Ry<br> Harris-Foulkes estimate = -1039.73360971 Ry<br> estimated scf accuracy < 2.83017780 Ry<br><br> iteration # 2 ecut= 35.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.36E-03, avg # of iterations = 8.9<br><br> total cpu time spent up to now is 627.5 secs<br><br> total energy = -1004.47885510 Ry<br> Harris-Foulkes estimate = -1113.67210149 Ry<br> estimated scf accuracy < 4035.50057863 <br><br>...<br><br><br> iteration #600 ecut= 35.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 2.92E-05, avg # of iterations = 11.5<br><br> total cpu time spent up to now is 250301.6 secs<br><br> total energy = -1025.14170975 Ry<br> Harris-Foulkes estimate = -1050.93732899 Ry<br> estimated scf accuracy < 312.87625423 Ry<br><br> End of self-consistent calculation<br><br> convergence NOT achieved after 600 iterations: stopping<br><br><br>===================================================================================<br>= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br>= EXIT CODE: 1<br>= CLEANING UP REMAINING PROCESSES<br>= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES<br>===================================================================================<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>2 - Second Try:<br>I did:<br> &electrons<br>diagonalization='cg'<br> mixing_beta = 0.5,<br> conv_thr = 1.0d-8<br>electron_maxstep = 300,<br><br>and this work fine only for Pt(100) with 10 atomic plane.<br><br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>3 - Third Try:<br>For Pt(111) with 10 atomic planes:<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br> &control<br> calculation = 'relax'<br> restart_mode='from_scratch',<br> prefix='Pt_111_10_layers',<br> tprnfor = .true.,<br> tstress =.true.,<br> verbosity ='high',<br> pseudo_dir = '/home/rlsousa/pseudo/'<br> /<br> &system<br> ibrav= 4,<br>A = 2.831157456,<br>C=36.0,<br> nat= 10,<br> ntyp= 1,<br> ecutwfc =35.0,<br> ecutrho = 350.0,<br> occupations='smearing',<br> smearing='marzari-vanderbilt',<br> degauss=0.01,<br> /<br> &electrons<br> mixing_beta = 0.7,<br> conv_thr = 1.0d-8<br>electron_maxstep = 600,<br> /<br>&ions<br>/<br>ATOMIC_SPECIES<br>Pt 195.084 Pt.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Pt -0.000000000 -0.000000000 -20.784609691<br>Pt 0.000000000 -0.000000000 -13.856406461<br>Pt 0.000000000 -0.000000000 -6.928203230<br>Pt 0.000000000 0.000000000 0.000000000<br>Pt 1.414213562 0.816496581 -16.165807537<br>Pt 1.414213562 0.816496581 -9.237604307<br>Pt 1.414213562 0.816496581 -2.309401077<br>Pt -0.000000000 1.632993162 -18.475208614<br>Pt -0.000000000 1.632993162 -11.547005384<br>Pt -0.000000000 1.632993162 -4.618802154<br>K_POINTS AUTOMATIC<br>16 16 1 1 1 1<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br>And the output is:<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br> Self-consistent Calculation<br><br> iteration # 1 ecut= 35.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 3.7<br><br> total cpu time spent up to now is 619.8 secs<br><br> total energy = -864.90667968 Ry<br> Harris-Foulkes estimate = -866.46381391 Ry<br> estimated scf accuracy < 1.92161923 Ry<br><br> iteration # 2 ecut= 35.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.92E-03, avg # of iterations = 8.8<br><br> total cpu time spent up to now is 1789.4 secs<br><br> total energy = -834.69092069 Ry<br> Harris-Foulkes estimate = -912.73406647 Ry<br> estimated scf accuracy < 3297.67106012 Ry<br> iteration #154 ecut= 35.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 8.37E-05, avg # of iterations = 7.2<br><br> negative rho (up, down): 0.577E-07 0.000E+00<br><br> total cpu time spent up to now is 143089.7 secs<br><br> total energy = -862.54326840 Ry<br> Harris-Foulkes estimate = -876.81955048 Ry<br> estimated scf accuracy < 354.34333068 Ry<br><br> iteration #155 ecut= 35.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br><br>4 - fourth Try:<br>The atomic positions for input file was optimized with a PCFF force field:<br>a - For Pt(100) with 16 atomic planes, the atomic positions for input were:<br>Pt 0.000001863 -0.000006550 1.917081940<br>Pt -0.000000583 -0.000002969 5.858730954<br>Pt -0.000001806 0.000000728 9.775507899<br>Pt -0.000003453 0.000006845 13.688807549<br>Pt -0.000001863 0.000006007 17.601709335<br>Pt -0.000000324 0.000000339 21.516053222<br>Pt 0.000003440 -0.000003229 25.439026038<br>Pt 0.000005016 -0.000002994 29.455726011<br>Pt 1.382821195 1.382814326 -0.121704445<br>Pt 1.382818575 1.382816058 3.895001445<br>Pt 1.382817093 1.382818978 7.817973036<br>Pt 1.382816565 1.382824166 11.732314256<br>Pt 1.382814960 1.382827050 15.645213637<br>Pt 1.382818406 1.382822391 19.558517247<br>Pt 1.382820459 1.382816862 23.475296312<br>Pt 1.382823964 1.382815499 27.416943612<br><br>But I get the same result.<br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>5 - fifth try - I did not have any throuble for these cases.<br>a - For Pt(100) with 9 atomic planes:<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$<br>.....<br> &system<br> ibrav= 6,<br>A = 2.831157456,<br>C=33.2,<br> nat= 9,<br> ntyp= 1,<br> ecutwfc =35.0,<br> ecutrho = 350.0,<br> occupations='smearing',<br> smearing='marzari-vanderbilt',<br> degauss=0.01,<br> /<br> &electrons<br>diagonalization='cg'<br> mixing_beta = 0.5,<br> conv_thr = 1.0d-8<br>electron_maxstep = 300,<br> /<br>&ions<br>/<br>ATOMIC_SPECIES<br>Pt 195.084 Pt.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Pt 0.000000000 -0.000000000 2.001930636<br>Pt 0.000000000 -0.000000000 6.005791907<br>Pt 0.000000000 -0.000000000 10.009653178<br>Pt 0.000000000 -0.000000000 14.013514450<br>Pt 1.415578728 1.415578728 -0.000000000<br>Pt 1.415578728 1.415578728 4.003861271<br>Pt 1.415578728 1.415578728 8.007722543<br>Pt 1.415578728 1.415578728 12.011583814<br>Pt 1.415578728 1.415578728 16.015445086<br><br>.....<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$<br><br>Atomic positions for Pt(100) with 9 atomic planes:<br>$$$$$$$$$$$$$$$$$$$$$$$$$$$<br>b - For Pt(111) with 9 atomic planes:<br> &system<br> ibrav= 4,<br>A = 2.831157456,<br>C=36.0,<br> nat= 9,<br> ntyp= 1,<br> ecutwfc =35.0,<br> ecutrho = 350.0,<br> occupations='smearing',<br> smearing='marzari-vanderbilt',<br> degauss=0.01,<br> /<br> &electrons<br> mixing_beta = 0.7,<br> conv_thr = 1.0d-8<br>electron_maxstep = 600,<br> /<br>&ions<br>/<br>ATOMIC_SPECIES<br>Pt 195.084 Pt.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS {angstrom}<br>Pt 0.000000000 -0.000000000 -13.856406461<br>Pt 0.000000000 -0.000000000 -6.928203230<br>Pt 0.000000000 0.000000000 0.000000000<br>Pt 1.414213562 0.816496581 -16.165807537<br>Pt 1.414213562 0.816496581 -9.237604307<br>Pt 1.414213562 0.816496581 -2.309401077<br>Pt -0.000000000 1.632993162 -18.475208614<br>Pt -0.000000000 1.632993162 -11.547005384<br>Pt -0.000000000 1.632993162 -4.618802154<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>Thanks in advance,<br>regards<br><br>R. Lelis-Sousa.<br>UFT/TO/Brazil.<br><br><br clear="all"><br>-- <br><div data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr">
<span style="font-family:verdana,sans-serif">Tenha uma ótima semana,<br><br>Atenciosamente,<br><br><br>Dra. Regina Lélis de Sousa<br>Professor Adjunto -- Universidade Federal do Tocantins<br>Campus de Araguaína<br>Rua Paraguai SN -- Esquina com a Urixamas<br>Telefone: <a href="tel:%2B55%2863%292112-2283" value="+556321122283" target="_blank">+55(63)2112-2283</a><br>Caixa Postal 132<br>CEP: <span>77.838-824</span><br>Tocantins.<br>"Success is knowing that you have done your best and have exploited your<br>God-given or gene-given abilities to the next maximum extent. More than this, no<br>one can do...". Prof. Alan Graham MacDiarmid<br></span><br></div></div></div></div>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div><span style="font-size:12.8000001907349px"><br></span></div><div><span style="font-size:12.8000001907349px">Bahadır SALMANKURT</span></div><div>Ph.D. Candidate<br></div><div><span style="font-size:12.8px">Department of Physics, </span><span style="font-size:12.8000001907349px">Sakarya University, TURKEY</span></div></div></div></div></div></div></div>
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