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Dear all,<BR>
<BR>
Coming back to my problem of the 60 atom supercell system I am trying to relax. I required a threshold on the force of 1 x 10^-2 and a pressure of 0. The last calculation gave a total force of 0.06 and a Pressure of -1.43. The next calculation started but it stopped at iteration #4. What does that mean? Does it mean that the system cannot be relaxed further? You will find that part of the output below..<BR>
<BR>
Thanks for your help<BR>
<BR>
Elie Moujaes<BR>
University of Nottingham<BR>
NG7 2RD<BR>
UK<BR>
<BR>
<BR>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3>convergence has been achieved in<SPAN style="mso-spacerun: yes"> </SPAN>10 iterations<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>Forces acting on atoms (Ry/au):<BR><BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.919E-03 0.000E+00<BR><SPAN style="mso-spacerun: yes"> </SPAN>atom<SPAN style="mso-spacerun: yes"> </SPAN>1 type<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>force =<SPAN style="mso-spacerun: yes"> </SPAN>0.00944017<SPAN style="mso-spacerun: yes"> </SPAN>0.00012592<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>atom<SPAN style="mso-spacerun: yes"> </SPAN>2 type<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>force =<SPAN style="mso-spacerun: yes"> </SPAN>-0.00488708<SPAN style="mso-spacerun: yes"> </SPAN>-0.00213113<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>atom<SPAN style="mso-spacerun: yes"> </SPAN>3 type<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>force =<SPAN style="mso-spacerun: yes"> </SPAN>0.00664077<SPAN style="mso-spacerun: yes"> </SPAN>0.00464042<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>atom<SPAN style="mso-spacerun: yes"> </SPAN>4 type<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>force =<SPAN style="mso-spacerun: yes"> </SPAN>0.00096759<SPAN style="mso-spacerun: yes"> </SPAN>-0.00458671<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>atom<SPAN style="mso-spacerun: yes"> </SPAN>5 type<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>force =<SPAN style="mso-spacerun: yes"> </SPAN>0.01002253<SPAN style="mso-spacerun: yes"> </SPAN>-0.01308239<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>atom<SPAN style="mso-spacerun: yes"> </SPAN>6 type<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>force =<SPAN style="mso-spacerun: yes"> </SPAN>0.00799961<SPAN style="mso-spacerun: yes"> </SPAN>-0.00238724<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000</FONT><BR>.</SPAN></P>
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<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">.</SPAN></P>
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">.</SPAN></P><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'">
<P class=MsoPlainText style="MARGIN: 0in 0in 0pt"><SPAN lang=EN-GB style="FONT-FAMILY: 'Courier New'"><FONT size=3><SPAN style="mso-spacerun: yes"> </SPAN>Total force =<SPAN style="mso-spacerun: yes"> </SPAN>0.061991<SPAN style="mso-spacerun: yes"> </SPAN>Total SCF correction =<SPAN style="mso-spacerun: yes"> </SPAN>0.001951<BR><BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>entering subroutine stress ...<BR><BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.919E-03 0.000E+00<BR><SPAN style="mso-spacerun: yes"> </SPAN>total<SPAN style="mso-spacerun: yes"> </SPAN>stress<SPAN style="mso-spacerun: yes"> </SPAN>(Ry/bohr**3)<SPAN style="mso-spacerun: yes"> </SPAN>(kbar)<SPAN style="mso-spacerun: yes"> </SPAN>P=<SPAN style="mso-spacerun: yes"> </SPAN>-1.43<BR><SPAN style="mso-spacerun: yes"> </SPAN>-0.00000390<SPAN style="mso-spacerun: yes"> </SPAN>0.00000845<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.57<SPAN style="mso-spacerun: yes"> </SPAN>1.24<SPAN style="mso-spacerun: yes"> </SPAN>0.00<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.00000845<SPAN style="mso-spacerun: yes"> </SPAN>-0.00002347<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>1.24<SPAN style="mso-spacerun: yes"> </SPAN>-3.45<SPAN style="mso-spacerun: yes"> </SPAN>0.00<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>0.00000000<SPAN style="mso-spacerun: yes"> </SPAN>-0.00000185<SPAN style="mso-spacerun: yes"> </SPAN>0.00<SPAN style="mso-spacerun: yes"> </SPAN>0.00<SPAN style="mso-spacerun: yes"> </SPAN>-0.27<BR><BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>number of scf cycles<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>14<BR><SPAN style="mso-spacerun: yes"> </SPAN>number of bfgs steps<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>11<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>enthalpy old<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-1068.3030395302 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>enthalpy new<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-1068.3098378481 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>CASE: enthalpy_new < enthalpy_old<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>new trust radius<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>0.2403077890 bohr<BR><SPAN style="mso-spacerun: yes"> </SPAN>new conv_thr<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>0.0000015904 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>new unit-cell volume =<SPAN style="mso-spacerun: yes"> </SPAN>9735.83760 a.u.^3 (<SPAN style="mso-spacerun: yes"> </SPAN>1442.70227 Ang^3 )<BR><BR>CELL_PARAMETERS (alat)<BR><SPAN style="mso-spacerun: yes"> </SPAN>24.058294126<SPAN style="mso-spacerun: yes"> </SPAN>-0.002192356<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>-0.001341739<SPAN style="mso-spacerun: yes"> </SPAN>6.509292054<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<SPAN style="mso-spacerun: yes"> </SPAN>9.212515550<BR><BR>ATOMIC_POSITIONS (angstrom)<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-11.335280905<SPAN style="mso-spacerun: yes"> </SPAN>-3.515203132<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.657767548<SPAN style="mso-spacerun: yes"> </SPAN>-1.149649613<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-12.033031163<SPAN style="mso-spacerun: yes"> </SPAN>-7.107759788<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-12.031326615<SPAN style="mso-spacerun: yes"> </SPAN>-5.724096322<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.944247190<SPAN style="mso-spacerun: yes"> </SPAN>-4.869160124<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-10.338808038<SPAN style="mso-spacerun: yes"> </SPAN>-2.534974709<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-8.985760316<SPAN style="mso-spacerun: yes"> </SPAN>-3.012717974<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-8.192434693<SPAN style="mso-spacerun: yes"> </SPAN>-0.717181304<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-9.526336004<SPAN style="mso-spacerun: yes"> </SPAN>-6.767499680<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-9.682866449<SPAN style="mso-spacerun: yes"> </SPAN>-5.356879517<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-8.653891794<SPAN style="mso-spacerun: yes"> </SPAN>-4.400804217<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-7.911461714<SPAN style="mso-spacerun: yes"> </SPAN>-2.099192195<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-6.578108913<SPAN style="mso-spacerun: yes"> </SPAN>-2.564323810<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>-5.806387518<SPAN style="mso-spacerun: yes"> </SPAN>-0.245896701<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-7.125796276<SPAN style="mso-spacerun: yes"> </SPAN>-6.285858068<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-7.349229181<SPAN style="mso-spacerun: yes"> </SPAN>-4.878790195<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-6.284145613<SPAN style="mso-spacerun: yes"> </SPAN>-3.951282991<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-5.517574956<SPAN style="mso-spacerun: yes"> </SPAN>-1.633184889<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-4.178728834<SPAN style="mso-spacerun: yes"> </SPAN>-2.099522550<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-3.424138062<SPAN style="mso-spacerun: yes"> </SPAN>0.202618721<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-4.737058424<SPAN style="mso-spacerun: yes"> </SPAN>-5.828536905<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-4.961882542<SPAN style="mso-spacerun: yes"> </SPAN>-4.420577505<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-3.892737039<SPAN style="mso-spacerun: yes"> </SPAN>-3.482790455<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-3.097430525<SPAN style="mso-spacerun: yes"> </SPAN>-1.187683989<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.730699233<SPAN style="mso-spacerun: yes"> </SPAN>-1.658846422<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.110502040<SPAN style="mso-spacerun: yes"> </SPAN>0.680446865<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-2.384811748<SPAN style="mso-spacerun: yes"> </SPAN>-5.350149373<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-2.546600674<SPAN style="mso-spacerun: yes"> </SPAN>-3.937650826<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-1.403364997<SPAN style="mso-spacerun: yes"> </SPAN>-3.046551554<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-0.715541301<SPAN style="mso-spacerun: yes"> </SPAN>-0.676400470<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>0.713170432<SPAN style="mso-spacerun: yes"> </SPAN>-0.676470962<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>1.105099243<SPAN style="mso-spacerun: yes"> </SPAN>0.680029519<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-0.000673053<SPAN style="mso-spacerun: yes"> </SPAN>-4.977164160<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>-0.000879723<SPAN style="mso-spacerun: yes"> </SPAN>-3.593109373<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>1.399998538<SPAN style="mso-spacerun: yes"> </SPAN>-3.046541966<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>1.726158571<SPAN style="mso-spacerun: yes"> </SPAN>-1.659274114<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>3.088907501<SPAN style="mso-spacerun: yes"> </SPAN>-1.187830369<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>3.413577242<SPAN style="mso-spacerun: yes"> </SPAN>0.201583523<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>2.380884236<SPAN style="mso-spacerun: yes"> </SPAN>-5.349818198<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>2.540180472<SPAN style="mso-spacerun: yes"> </SPAN>-3.938378442<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>3.883120559<SPAN style="mso-spacerun: yes"> </SPAN>-3.483612146<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>4.167810371<SPAN style="mso-spacerun: yes"> </SPAN>-2.100500424<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>5.503697730<SPAN style="mso-spacerun: yes"> </SPAN>-1.632252402<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>5.791361812<SPAN style="mso-spacerun: yes"> </SPAN>-0.246027847<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>4.726465742 <SPAN style="mso-spacerun: yes"> </SPAN>-5.828725203<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>4.951407014<SPAN style="mso-spacerun: yes"> </SPAN>-4.420956882<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>6.271404898<SPAN style="mso-spacerun: yes"> </SPAN>-3.950299333<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>6.560859752<SPAN style="mso-spacerun: yes"> </SPAN>-2.564412490<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>7.893877259<SPAN style="mso-spacerun: yes"> </SPAN>-2.094718931<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>8.175441759<SPAN style="mso-spacerun: yes"> </SPAN>-0.716749156<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>7.113957767<SPAN style="mso-spacerun: yes"> </SPAN>-6.283092448<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>7.335009264<SPAN style="mso-spacerun: yes"> </SPAN>-4.876554488<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>8.641907380<SPAN style="mso-spacerun: yes"> </SPAN>-4.398668976<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>8.967995800<SPAN style="mso-spacerun: yes"> </SPAN>-3.009028351<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>10.322227945<SPAN style="mso-spacerun: yes"> </SPAN>-2.532973131<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>10.649883277<SPAN style="mso-spacerun: yes"> </SPAN>-1.152489915<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>9.516365619<SPAN style="mso-spacerun: yes"> </SPAN>-6.770006826<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>9.671733891<SPAN style="mso-spacerun: yes"> </SPAN>-5.358446514<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>10.927903455<SPAN style="mso-spacerun: yes"> </SPAN>-4.877297400<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR>C<SPAN style="mso-spacerun: yes"> </SPAN>11.314745281<SPAN style="mso-spacerun: yes"> </SPAN>-3.523759121<SPAN style="mso-spacerun: yes"> </SPAN>0.000000000<BR><BR><BR><BR><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>Writing output data file GB mgraphene.save<BR><SPAN style="mso-spacerun: yes"> </SPAN>Check: negative starting charge=<SPAN style="mso-spacerun: yes"> </SPAN>-0.000302<BR><SPAN style="mso-spacerun: yes"> </SPAN>NEW-OLD atomic charge density approx. for the potential<BR><SPAN style="mso-spacerun: yes"> </SPAN>NEW k-points:<BR><SPAN style="mso-spacerun: yes"> </SPAN>k(<SPAN style="mso-spacerun: yes"> </SPAN>1) = (<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000), wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.5000000<BR><SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>k(<SPAN style="mso-spacerun: yes"> </SPAN>2) = (<SPAN style="mso-spacerun: yes"> </SPAN>-0.0000070<SPAN style="mso-spacerun: yes"> </SPAN>-0.0768133<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000), wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.5000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>k(<SPAN style="mso-spacerun: yes"> </SPAN>3) = (<SPAN style="mso-spacerun: yes"> </SPAN>-0.0207829<SPAN style="mso-spacerun: yes"> </SPAN>-0.0000043<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000), wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.5000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>k(<SPAN style="mso-spacerun: yes"> </SPAN>4) = (<SPAN style="mso-spacerun: yes"> </SPAN>-0.0207899<SPAN style="mso-spacerun: yes"> </SPAN>-0.0768176<SPAN style="mso-spacerun: yes"> </SPAN>0.0000000), wk =<SPAN style="mso-spacerun: yes"> </SPAN>0.5000000<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>Check: negative/imaginary core charge=<SPAN style="mso-spacerun: yes"> </SPAN>-0.000022<SPAN style="mso-spacerun: yes"> </SPAN>0.000000<BR><SPAN style="mso-spacerun: yes"> </SPAN>Check: negative starting charge=<SPAN style="mso-spacerun: yes"> </SPAN>-0.000104<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.901E-03 0.000E+00<BR><SPAN style="mso-spacerun: yes"> </SPAN>extrapolated charge<SPAN style="mso-spacerun: yes"> </SPAN>234.99577, renormalised to<SPAN style="mso-spacerun: yes"> </SPAN>240.00000<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 825113.33 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>per-process dynamical memory:<SPAN style="mso-spacerun: yes"> </SPAN>591.4 Mb<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>Self-consistent Calculation<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>1<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>37.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.30<BR><SPAN style="mso-spacerun: yes"> </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>2 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>5 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>ethr =<SPAN style="mso-spacerun: yes"> </SPAN>1.00E-06,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations = 17.5<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.864E-03 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 836679.69 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-1068.09001313 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-1115.18009924 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>0.12699097 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>2<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>37.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.30<BR><SPAN style="mso-spacerun: yes"> </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>3 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>2 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>ethr =<SPAN style="mso-spacerun: yes"> </SPAN>5.29E-05,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations = 12.5<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.805E-03 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 843376.19 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-1068.32156427 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-1068.33514014 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN>0.04931700 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>3<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>37.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.30<BR><SPAN style="mso-spacerun: yes"> </SPAN>Davidson diagonalization with overlap<BR><SPAN style="mso-spacerun: yes"> </SPAN>c_bands:<SPAN style="mso-spacerun: yes"> </SPAN>1 eigenvalues not converged<BR><SPAN style="mso-spacerun: yes"> </SPAN>ethr =<SPAN style="mso-spacerun: yes"> </SPAN>2.05E-05,<SPAN style="mso-spacerun: yes"> </SPAN>avg # of iterations = <SPAN style="mso-spacerun: yes"> </SPAN>9.5<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>negative rho (up, down):<SPAN style="mso-spacerun: yes"> </SPAN>0.771E-03 0.000E+00<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total cpu time spent up to now is 846460.78 secs<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>total energy<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-1068.31941742 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>Harris-Foulkes estimate<SPAN style="mso-spacerun: yes"> </SPAN>=<SPAN style="mso-spacerun: yes"> </SPAN>-1068.32369757 Ry<BR><SPAN style="mso-spacerun: yes"> </SPAN>estimated scf accuracy<SPAN style="mso-spacerun: yes"> </SPAN><<SPAN style="mso-spacerun: yes"> </SPAN><SPAN style="mso-spacerun: yes"> </SPAN>0.02098853 Ry<BR><BR><SPAN style="mso-spacerun: yes"> </SPAN>iteration #<SPAN style="mso-spacerun: yes"> </SPAN>4<SPAN style="mso-spacerun: yes"> </SPAN>ecut=<SPAN style="mso-spacerun: yes"> </SPAN>37.00 Ry<SPAN style="mso-spacerun: yes"> </SPAN>beta=0.30</FONT><BR></SPAN></P></SPAN> </body>
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