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<DIV><FONT face="verdana, helvetica, sans-serif" size=1>dear all,</FONT></DIV>
<DIV><FONT face=Verdana color=#7b0099><FONT size=1><FONT color=#000000>after the relaxation</FONT><FONT color=#000000> of my structure, I noticed the position of one oxygens atom along the z-direction became greater than celldm(3) wich is physically impossible. </FONT></FONT></FONT></DIV>
<DIV><FONT face=Verdana size=1>celldm(3)=2.992</FONT></DIV>
<DIV><FONT face=Verdana color=#000000 size=1>O(0.2981 0.7355 2.9597) =>after relax O(0.385... 0.781... 3.0147).</FONT></DIV>
<DIV><FONT face=Verdana size=1>What could that mean?</FONT></DIV>
<DIV><FONT face=Verdana size=1>here are input and output informations. Please don't pay attention to the Warning card in the output, I fix it but the position of that oxygen is still out off 2.299.</FONT></DIV>
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<DIV><SPAN lang=EN-GB><FONT size=2><FONT face="Courier New"><SPAN> </SPAN>/<BR><SPAN> </SPAN>&system<BR><SPAN> </SPAN>ibrav=9<BR><SPAN> </SPAN>celldm(1)=10.45, <BR><SPAN> </SPAN>celldm(2)=0.994, <BR><SPAN> </SPAN>celldm(3)=2.992, <BR><SPAN> </SPAN>nat=18<BR><SPAN> </SPAN>ntyp=3<BR><SPAN> </SPAN>ecutwfc=35.0<BR><SPAN> </SPAN>ecutrho=200.0, <BR><SPAN> </SPAN>/<BR><SPAN> </SPAN>&electrons<BR><SPAN> </SPAN></FONT></FONT></SPAN><SPAN lang=DE><FONT size=2><FONT face="Courier New">conv_thr = 1e-6,<BR><SPAN> </SPAN>mixing_beta=0.7,<BR><SPAN> </SPAN></FONT></FONT></SPAN><FONT size=2><FONT face="Courier New"><SPAN lang=EN-GB>/<BR><SPAN> </SPAN>&ions<BR><SPAN> </SPAN>/<BR>ATOMIC_SPECIES<BR><SPAN> </SPAN><BR><SPAN>
</SPAN>W<SPAN> </SPAN>183.84<SPAN> </SPAN>W.pz-bhs.UPF<BR><SPAN> </SPAN>Bi<SPAN> </SPAN>208.98<SPAN> </SPAN>083-Bi-ca-d-vgrp_ji.uspp.UPF<BR><SPAN> </SPAN>O<SPAN> </SPAN>15.9994<SPAN> </SPAN>O.pz-van_ak.UPF<BR><SPAN> </SPAN><BR>ATOMIC_POSITIONS alat<BR>W<SPAN> </SPAN>0.000000000<SPAN> </SPAN>0.000000000<SPAN> </SPAN>0.000000000 0 0 0 <BR>W<SPAN> </SPAN>0.000000000<SPAN> </SPAN>0.497000000<SPAN> </SPAN>1.496000000 0 1 1<BR></SPAN>Bi<SPAN> </SPAN>0.994700000<SPAN> </SPAN>0.508500000<SPAN> </SPAN>0.515300000<BR>Bi<SPAN> </SPAN>0.994700000<SPAN> </SPAN>0.485500000<SPAN>
</SPAN>2.476700000<BR>Bi<SPAN> </SPAN>0.994700000<SPAN> </SPAN>0.982500000<SPAN> </SPAN>2.011300000<BR>Bi<SPAN> </SPAN>0.994700000<SPAN> </SPAN>0.011500000<SPAN> </SPAN>0.980700000<BR>O<SPAN> </SPAN>0.075300000<SPAN> </SPAN>0.952900000<SPAN> </SPAN>0.323100000<BR>O<SPAN> </SPAN>0.075300000<SPAN> </SPAN>0.041100000<SPAN> </SPAN>2.668900000<BR></FONT></FONT><FONT size=2><FONT face="Courier New"><SPAN lang=EN-GB>O<SPAN> </SPAN>0.075300000<SPAN> </SPAN>0.538100000<SPAN> </SPAN>1.819100000<BR>O<SPAN> </SPAN>0.075300000<SPAN> </SPAN>0.455900000<SPAN>
</SPAN>1.172900000<BR>O<SPAN> </SPAN>0.277100000<SPAN> </SPAN>0.253500000<SPAN> </SPAN>2.243700000<BR>O<SPAN> </SPAN>0.277100000<SPAN> </SPAN>0.740500000<SPAN> </SPAN>0.748300000<BR>O<SPAN> </SPAN>0.277100000<SPAN> </SPAN>0.243500000<SPAN> </SPAN>0.747700000<BR>O<SPAN> </SPAN>0.277100000<SPAN> </SPAN>0.750500000<SPAN> </SPAN><SPAN> </SPAN>2.244300000<BR><FONT color=#bf005f>O<SPAN> </SPAN>0.298100000<SPAN> </SPAN>0.735500000<SPAN> </SPAN>2.959700000</FONT><BR>O<SPAN> </SPAN>0.298100000<SPAN> </SPAN>0.258500000<SPAN>
</SPAN>0.032300000<BR>O<SPAN> </SPAN>0.298100000<SPAN> </SPAN>0.755500000<SPAN> </SPAN>1.463700000<BR>O<SPAN> </SPAN>0.298100000<SPAN> </SPAN>0.238500000<SPAN> </SPAN>1.528300000<BR><BR></SPAN>K_POINTS{automatic}<BR><SPAN> </SPAN>6 6 2 1 1 1</FONT></FONT></DIV>
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<P class=MsoPlainText style="MARGIN: 0cm 0cm 0pt"><FONT face="Courier New"><SPAN lang=EN-GB><SPAN> </SPAN>Program PWSCF<SPAN> </SPAN>v.3.2.3<SPAN> </SPAN>starts ...<BR><SPAN> </SPAN><SPAN> </SPAN>Ultrasoft (Vanderbilt) Pseudopotentials<BR><BR><SPAN> </SPAN>Current dimensions of program pwscf are:<BR><BR><SPAN> </SPAN>ntypx = 10<SPAN> </SPAN>npk = 40000<SPAN> </SPAN>lmax =<SPAN> </SPAN>3<BR><SPAN> </SPAN>nchix =<SPAN> </SPAN>6<SPAN> </SPAN>ndmx =<SPAN> </SPAN>2000<SPAN> </SPAN>nbrx = 14<SPAN> </SPAN>nqfx =<SPAN> </SPAN>8<BR>Warning: card K_POINTS{AUTOMATIC} ignored<BR>Warning: card<SPAN> </SPAN>6 6 2 1 1 1 ignored<BR><BR><SPAN> </SPAN>gamma-point specific algorithms are
used<BR><BR><BR><SPAN> </SPAN>bravais-lattice index<SPAN> </SPAN>=<SPAN> </SPAN>9<BR><SPAN> </SPAN>lattice parameter (a_0)<SPAN> </SPAN>=<SPAN> </SPAN>10.4500<SPAN> </SPAN>a.u.<BR><SPAN> </SPAN>unit-cell volume<SPAN> </SPAN>=<SPAN> </SPAN>1696.9414 (a.u.)^3<BR><SPAN> </SPAN>number of atoms/cell<SPAN> </SPAN>=<SPAN> </SPAN>18<BR><SPAN> </SPAN>number of atomic types<SPAN> </SPAN>=<SPAN> </SPAN>3<BR><SPAN> </SPAN>kinetic-energy
cutoff<SPAN> </SPAN>=<SPAN> </SPAN>35.0000<SPAN> </SPAN>Ry<BR><SPAN> </SPAN>charge density cutoff<SPAN> </SPAN>=<SPAN> </SPAN>200.0000<SPAN> </SPAN>Ry<BR><SPAN> </SPAN>convergence threshold <SPAN> </SPAN>=<SPAN> </SPAN>1.0E-06<BR><SPAN> </SPAN>beta<SPAN> </SPAN>=<SPAN> </SPAN>0.7000<BR><SPAN> </SPAN>number of iterations used =<SPAN> </SPAN>8<SPAN> </SPAN>plain<SPAN> </SPAN>mixing<BR><SPAN>
</SPAN></SPAN>Exchange-correlation<SPAN> </SPAN>=<SPAN> </SPAN>SLA<SPAN> </SPAN>PZ<SPAN> </SPAN>NOGX NOGC (1100)<BR><SPAN> </SPAN></FONT><FONT face="Courier New"><SPAN lang=EN-GB>nstep<SPAN> </SPAN>=<SPAN> </SPAN>50<BR><BR><SPAN> </SPAN>celldm(1)=<SPAN> </SPAN>10.450000<SPAN> </SPAN>celldm(2)=<SPAN> </SPAN>0.994000<SPAN> </SPAN>celldm(3)=<SPAN> </SPAN>2.992000<BR><SPAN> </SPAN>celldm(4)=<SPAN> </SPAN>0.000000<SPAN> </SPAN>celldm(5)=<SPAN> </SPAN>0.000000<SPAN> </SPAN>celldm(6)=<SPAN> </SPAN>0.000000<BR><BR><SPAN> </SPAN>crystal axes: (cart.
coord. in units of a_0)<BR><SPAN> </SPAN>a(1) = (<SPAN> </SPAN>0.500000<SPAN> </SPAN>0.497000<SPAN> </SPAN>0.000000 )<SPAN> </SPAN><BR><SPAN> </SPAN>a(2) = ( -0.500000<SPAN> </SPAN>0.497000<SPAN> </SPAN>0.000000 )<SPAN> </SPAN><BR><SPAN> </SPAN>a(3) = (<SPAN> </SPAN>0.000000<SPAN> </SPAN>0.000000<SPAN> </SPAN>2.992000 )<SPAN> </SPAN><BR><BR><SPAN> </SPAN>reciprocal axes: (cart. coord. in units 2 pi/a_0)<BR><SPAN> </SPAN>b(1) = (<SPAN> </SPAN>1.000000<SPAN> </SPAN>1.006036<SPAN> </SPAN>0.000000 )<SPAN>
</SPAN><BR><SPAN> </SPAN>b(2) = ( -1.000000<SPAN> </SPAN>1.006036<SPAN> </SPAN>0.000000 )<SPAN> </SPAN><BR><SPAN> </SPAN>b(3) = (<SPAN> </SPAN>0.000000<SPAN> </SPAN>0.000000<SPAN> </SPAN>0.334225 )<SPAN> </SPAN><BR><BR><SPAN> </SPAN><BR><SPAN> </SPAN>4 Sym.Ops. (no inversion)<BR><SPAN> </SPAN></SPAN></FONT><SPAN lang=EN-GB><FONT face="Courier New"><SPAN lang=EN-GB><BR><SPAN> </SPAN>entering subroutine stress ...<BR><BR><SPAN> </SPAN>total<SPAN> </SPAN>stress<SPAN> </SPAN>(Ry/bohr**3)<SPAN>
</SPAN><SPAN> </SPAN>(kbar)<SPAN> </SPAN>P=<SPAN> </SPAN>219.52<BR><SPAN> </SPAN>0.00240206<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>353.35<SPAN> </SPAN>0.00<SPAN> </SPAN>0.00<BR><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00197220<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00<SPAN> </SPAN>290.12<SPAN> </SPAN>0.00<BR><SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00000000<SPAN> </SPAN>0.00010257<SPAN> </SPAN>0.00<SPAN>
</SPAN>0.00<SPAN> </SPAN>15.09<BR><BR><BR><SPAN> </SPAN>The maximum number of steps has been reached.<BR><BR><SPAN> </SPAN>End of BFGS Geometry Optimization<BR><BR></SPAN>CELL_PARAMETERS (alat)<BR><SPAN> </SPAN>0.500000000<SPAN> </SPAN>0.497000000<SPAN> </SPAN>0.000000000<BR><SPAN> </SPAN>-0.500000000<SPAN> </SPAN>0.497000000<SPAN> </SPAN>0.000000000<BR><SPAN> </SPAN>0.000000000<SPAN> </SPAN>0.000000000<SPAN> </SPAN>2.992000000<BR><BR></FONT><FONT face="Courier New"><SPAN lang=EN-GB>ATOMIC_POSITIONS (alat)<BR>W<SPAN> </SPAN>0.000000000<SPAN> </SPAN>0.000000000<SPAN> </SPAN>0.000000000<BR>W<SPAN> </SPAN>0.000000000<SPAN> </SPAN>0.497000000<SPAN>
</SPAN>1.496000000<BR></SPAN>Bi<SPAN> </SPAN>0.884736162<SPAN> </SPAN>0.286360920<SPAN> </SPAN>0.513309795<BR>Bi<SPAN> </SPAN>0.884736162<SPAN> </SPAN>0.707639080<SPAN> </SPAN>2.478690205<BR>Bi<SPAN> </SPAN>0.884736162<SPAN> </SPAN>1.204639080<SPAN> </SPAN>2.009309795<BR>Bi<SPAN> </SPAN>0.884736162<SPAN> </SPAN>-0.210639080<SPAN> </SPAN>0.982690205<BR>O<SPAN> </SPAN>0.114341213<SPAN> </SPAN>0.998396235<SPAN> </SPAN>0.303938731<BR>O<SPAN> </SPAN>0.114341213<SPAN> </SPAN>-0.004396235<SPAN> </SPAN>2.688061269<BR></FONT><SPAN lang=EN-GB><FONT face="Courier
New">O<SPAN> </SPAN>0.114341213<SPAN> </SPAN>0.492603765<SPAN> </SPAN>1.799938731<BR>O<SPAN> </SPAN>0.114341213<SPAN> </SPAN>0.501396235<SPAN> </SPAN>1.192061269<BR>O <SPAN> </SPAN>0.136327487<SPAN> </SPAN>0.459631702<SPAN> </SPAN>2.459832528<BR>O<SPAN> </SPAN>0.136327487<SPAN> </SPAN>0.534368298<SPAN> </SPAN>0.532167472<BR>O<SPAN> </SPAN>0.136327487<SPAN> </SPAN>0.037368298<SPAN> </SPAN>0.963832528<BR>O<SPAN> </SPAN>0.136327487<SPAN> </SPAN>0.956631702<SPAN> </SPAN>2.028167472<BR><FONT color=#bf00bf>O<SPAN>
</SPAN>0.385241009<SPAN> </SPAN>0.781832443<SPAN> </SPAN>3.014719481</FONT><BR>O<SPAN> </SPAN>0.385241009<SPAN> </SPAN>0.212167557<SPAN> </SPAN>-0.022719481<BR>O<SPAN> </SPAN>0.385241009<SPAN> </SPAN>0.709167557<SPAN> </SPAN>1.518719481<BR>O<SPAN> </SPAN>0.385241009<SPAN> </SPAN>0.284832443<SPAN> </SPAN>1.473280519<BR><BR><BR><BR><SPAN> </SPAN></FONT></SPAN></P></DIV></SPAN></DIV><BR>
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