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Dear all,<BR>
i am doing calculation on orthorombic system containing 36 atoms (Bi2WO6). My computer is a workstation HP xw6400 quad-core Xeon, 2GB. Vc-relax on this system spent more than 01 mounth and still not finish. the energy is converging but forces fluctuate. is there something wrong in my input in terms of umass or dt? or have i to capitulate to this very slow convergence?<BR>
here is the input file. Any suggestions will welcome. <BR>
<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB"><FONT color=#000000><FONT face="Courier New">&control<BR><SPAN style="mso-spacerun: yes"> </SPAN>calculation<SPAN style="mso-spacerun: yes"> </SPAN>= 'vc-relax'<BR><SPAN style="mso-spacerun: yes"> </SPAN>restart_mode = 'from_scratch'<BR><SPAN style="mso-spacerun: yes"> </SPAN>pseudo_dir<SPAN style="mso-spacerun: yes"> </SPAN>= '/root/pwscf/pseudo/'<BR><SPAN style="mso-spacerun: yes"> </SPAN>outdir<SPAN style="mso-spacerun: yes"> </SPAN>= '/root/tmp/'<BR><SPAN style="mso-spacerun: yes"> </SPAN>tstress<SPAN style="mso-spacerun: yes"> </SPAN>= .TRUE.<BR><SPAN style="mso-spacerun: yes"> </SPAN>tprnfor<SPAN style="mso-spacerun: yes"> </SPAN>= .TRUE.<BR><SPAN style="mso-spacerun: yes"> </SPAN>nstep<SPAN style="mso-spacerun: yes"> </SPAN>= 55<BR><SPAN style="mso-spacerun: yes"> </SPAN>etot_conv_thr= 1e-5,<BR><SPAN style="mso-spacerun: yes"> </SPAN>forc_conv_thr= 1e-4,<BR><SPAN style="mso-spacerun: yes"> </SPAN>dt<SPAN style="mso-spacerun: yes"> </SPAN>= 30,<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&system<BR><SPAN style="mso-spacerun: yes"> </SPAN>ibrav=8<BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(1)=10.37, <BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(2)=0.996, <BR><SPAN style="mso-spacerun: yes"> </SPAN>celldm(3)=3.00, <BR><SPAN style="mso-spacerun: yes"> </SPAN>nat=36<BR><SPAN style="mso-spacerun: yes"> </SPAN>ntyp=3<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutwfc=35.0<BR><SPAN style="mso-spacerun: yes"> </SPAN>ecutrho=200.0,<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&electrons<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></SPAN><SPAN lang=DE style="mso-ansi-language: DE"><FONT color=#000000><FONT face="Courier New">conv_thr = 1e-8,<BR><SPAN style="mso-spacerun: yes"> </SPAN>mixing_beta=0.7,<BR><SPAN style="mso-spacerun: yes"> </SPAN></FONT></FONT></SPAN><FONT color=#000000><FONT face="Courier New"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB">/<BR><SPAN style="mso-spacerun: yes"> </SPAN>&ions<BR><SPAN style="mso-spacerun: yes"> </SPAN>/<BR>&cell<BR><SPAN style="mso-spacerun: yes"> </SPAN>cell_dynamics = 'damp-w',<BR><SPAN style="mso-spacerun: yes"> </SPAN>press<SPAN style="mso-spacerun: yes"> </SPAN>= 0.00,<BR><SPAN style="mso-spacerun: yes"> </SPAN>wmass<SPAN style="mso-spacerun: yes"> </SPAN>= 0.004,<BR>/<SPAN style="mso-spacerun: yes"> </SPAN><BR>ATOMIC_SPECIES<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR><SPAN style="mso-spacerun: yes"> </SPAN>W<SPAN style="mso-spacerun: yes"> </SPAN>183.84<SPAN style="mso-spacerun: yes"> </SPAN>W.pz-bhs.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN>Bi<SPAN style="mso-spacerun: yes"> </SPAN>208.98<SPAN style="mso-spacerun: yes"> </SPAN>083-Bi-ca-d-vgrp_ji.uspp.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN>O<SPAN style="mso-spacerun: yes"> </SPAN>15.9994<SPAN style="mso-spacerun: yes"> </SPAN>O.pz-van_ak.UPF<BR><SPAN style="mso-spacerun: yes"> </SPAN><BR>ATOMIC_POSITIONS alat<BR>W<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.005016973<SPAN style="mso-spacerun: yes"> </SPAN>0.747761262<SPAN style="mso-spacerun: yes"> </SPAN>0 1 1<BR>W<SPAN style="mso-spacerun: yes"> </SPAN>0.500000000<SPAN style="mso-spacerun: yes"> </SPAN>0.990983027<SPAN style="mso-spacerun: yes"> </SPAN>2.252238738<SPAN style="mso-spacerun: yes"> </SPAN>0 1 1<BR></SPAN>W<SPAN style="mso-spacerun: yes"> </SPAN>0.500000000<SPAN style="mso-spacerun: yes"> </SPAN>0.492983027<SPAN style="mso-spacerun: yes"> </SPAN>0.747761262<SPAN style="mso-spacerun: yes"> </SPAN>0 1 1<BR>W<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.503016973<SPAN style="mso-spacerun: yes"> </SPAN>2.252238738<SPAN style="mso-spacerun: yes"> </SPAN>0 1 1<BR>Bi<SPAN style="mso-spacerun: yes"> </SPAN>0.964931181<SPAN style="mso-spacerun: yes"> </SPAN>0.523336245<SPAN style="mso-spacerun: yes"> </SPAN>1.268793038<BR>Bi<SPAN style="mso-spacerun: yes"> </SPAN>0.464931181<SPAN style="mso-spacerun: yes"> </SPAN>0.472663755<SPAN style="mso-spacerun: yes"> </SPAN>1.731206962<BR>Bi<SPAN style="mso-spacerun: yes"> </SPAN>0.464931181<SPAN style="mso-spacerun: yes"> </SPAN>0.970663755<SPAN style="mso-spacerun: yes"> </SPAN>1.268793038<BR>Bi<SPAN style="mso-spacerun: yes"> </SPAN>0.964931181<SPAN style="mso-spacerun: yes"> </SPAN>0.025336245<SPAN style="mso-spacerun: yes"> </SPAN>1.731206962<BR>Bi<SPAN style="mso-spacerun: yes"> </SPAN>0.981726782<SPAN style="mso-spacerun: yes"> </SPAN>0.473760364<SPAN style="mso-spacerun: yes"> </SPAN>0.230569958<BR>Bi<SPAN style="mso-spacerun: yes"> </SPAN>0.481726782<SPAN style="mso-spacerun: yes"> </SPAN>0.522239636<SPAN style="mso-spacerun: yes"> </SPAN>2.769430042<BR>Bi<SPAN style="mso-spacerun: yes"> </SPAN>0.481726782<SPAN style="mso-spacerun: yes"> </SPAN>0.024239636<SPAN style="mso-spacerun: yes"> </SPAN>0.230569958<BR>Bi<SPAN style="mso-spacerun: yes"> </SPAN>0.981726782<SPAN style="mso-spacerun: yes"> </SPAN>0.971760364<SPAN style="mso-spacerun: yes"> </SPAN>2.769430042<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.100459245<SPAN style="mso-spacerun: yes"> </SPAN>0.081203101<SPAN style="mso-spacerun: yes"> </SPAN>0.435231801<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.600459245<SPAN style="mso-spacerun: yes"> </SPAN>0.914796899<SPAN style="mso-spacerun: yes"> </SPAN>2.564768199<BR></FONT></FONT><FONT color=#000000><FONT face="Courier New"><SPAN lang=EN-GB style="mso-ansi-language: EN-GB">O<SPAN style="mso-spacerun: yes"> </SPAN>0.600459245<SPAN style="mso-spacerun: yes"> </SPAN>0.416796899<SPAN style="mso-spacerun: yes"> </SPAN>0.435231801<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.100459245<SPAN style="mso-spacerun: yes"> </SPAN>0.579203101<SPAN style="mso-spacerun: yes"> </SPAN>2.564768199<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.264260826<SPAN style="mso-spacerun: yes"> </SPAN>0.262143525<SPAN style="mso-spacerun: yes"> </SPAN>3.000064967<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.764260826<SPAN style="mso-spacerun: yes"> </SPAN>0.733856475<SPAN style="mso-spacerun: yes"> </SPAN>-0.000064967<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.764260826<SPAN style="mso-spacerun: yes"> </SPAN>0.235856475<SPAN style="mso-spacerun: yes"> </SPAN>3.000064967<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.264260826<SPAN style="mso-spacerun: yes"> </SPAN>0.760143525<SPAN style="mso-spacerun: yes"> </SPAN>-0.000064967<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.247153777<SPAN style="mso-spacerun: yes"> </SPAN>0.235070329<SPAN style="mso-spacerun: yes"> </SPAN>1.501190932<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.747153777<SPAN style="mso-spacerun: yes"> </SPAN>0.760929671<SPAN style="mso-spacerun: yes"> </SPAN>1.498809068<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.747153777<SPAN style="mso-spacerun: yes"> </SPAN>0.262929671<SPAN style="mso-spacerun: yes"> </SPAN>1.501190932<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.247153777<SPAN style="mso-spacerun: yes"> </SPAN>0.733070329<SPAN style="mso-spacerun: yes"> </SPAN>1.498809068<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.283152650<SPAN style="mso-spacerun: yes"> </SPAN>0.701520345<SPAN style="mso-spacerun: yes"> </SPAN>0.680189839<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.783152650<SPAN style="mso-spacerun: yes"> </SPAN>0.294479655<SPAN style="mso-spacerun: yes"> </SPAN>2.319810161<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.783152650<SPAN style="mso-spacerun: yes"> </SPAN>0.792479655<SPAN style="mso-spacerun: yes"> </SPAN>0.680189839<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.283152650<SPAN style="mso-spacerun: yes"> </SPAN>0.203520345<SPAN style="mso-spacerun: yes"> </SPAN>2.319810161<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.335776234<SPAN style="mso-spacerun: yes"> </SPAN>0.239505837<SPAN style="mso-spacerun: yes"> </SPAN>0.816308565<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.835776234<SPAN style="mso-spacerun: yes"> </SPAN>0.756494163<SPAN style="mso-spacerun: yes"> </SPAN>2.183691435<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.835776234<SPAN style="mso-spacerun: yes"> </SPAN>0.258494163<SPAN style="mso-spacerun: yes"> </SPAN>0.816308565<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.335776234<SPAN style="mso-spacerun: yes"> </SPAN>0.737505837<SPAN style="mso-spacerun: yes"> </SPAN>2.183691435<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.586065178<SPAN style="mso-spacerun: yes"> </SPAN>0.587540848<SPAN style="mso-spacerun: yes"> </SPAN>1.058853940<BR>O<SPAN style="mso-spacerun: yes"> </SPAN>0.086065178<SPAN style="mso-spacerun: yes"> </SPAN>0.408459152<SPAN style="mso-spacerun: yes"> </SPAN>1.941146060<BR></SPAN>O<SPAN 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thanks a lot<BR>
<BR>
Hania Djani-ait aissa<BR>
PHD student<BR>
Algeria<BR>
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