<div>hi okuno</div> <div> </div> <div>I can not slove your problem because I am a beginer as you are. But I have another way to get a monoclinic phase PZT. The input&outfile are attached below. By the way, I do not think it is correct to fix z-coordinate, because you perhaps will not get a 'groud state'.</div> <div>Hope this helps</div> <div> </div> <div>Best regards</div> <div>ruizhi<BR></div> <div> </div> <div>INPUT:</div> <div> &control<BR> calculation = 'relax'<BR> restart_mode = 'from_scratch'<BR> prefix = 'pzt.mono.rl'<BR> pseudo_dir = '/'<BR> outdir = '/'<BR> /<BR> &system<BR> ibrav=0<BR> celldm(1)=7.73<BR> nat=20<BR> ntyp=4<BR> ecutwfc=30.0<BR>
occupations = 'fixed'<BR> /<BR> &electrons<BR> conv_thr = 1e-8,<BR> mixing_beta=0.3,<BR> /<BR> &IONS</div> <div> /<BR>ATOMIC_SPECIES<BR> Pb 207.2 Pb.vdb.UPF<BR> Ti 47.867 Ti.vdb.UPF<BR> Zr 91.22 Zr.vdb.UPF<BR> O 15.9994 O.vdb.UPF<BR>ATOMIC_POSITIONS<BR>Pb 0.0 0.0 0.0<BR>Zr 0.485 0.485 0.47<BR>O 0.0 0.5 0.5<BR>O 0.5 0.0 0.5<BR>O 0.5
0.5 0.0<BR>Pb 0.0 1.0 0.0<BR>Ti 0.485 1.485 0.47<BR>O 0.0 1.5 0.5<BR>O 0.5 1.0 0.5<BR>O 0.5 1.5 0.0<BR>Pb 0.0 0.0 1.0<BR>Ti 0.485 0.485 1.47<BR>O 0.0 0.5 1.5<BR>O 0.5 0.0 1.5<BR>O 0.5 0.5
1.0<BR>Pb 0.0 1.0 1.0<BR>Zr 0.485 1.485 1.47<BR>O 0.0 1.5 1.5<BR>O 0.5 1.0 1.5<BR>O 0.5 1.5 1.0<BR>K_POINTS {automatic}<BR> 4 2 2 0 0 0<BR>CELL_PARAMETERS<BR> 1 0 0<BR> 0 2 0<BR> 0 0 2<BR></div> <div>OUTPUT,this is a monoclinic phase PZT</div> <div>ATOMIC_POSITIONS (alat)<BR>Pb -0.074746117 -0.054391084 -0.052737416<BR>Zr 0.475968064 0.476554616
0.469572490<BR>O -0.002812771 0.540060157 0.546351440<BR>O 0.538456743 -0.005360148 0.524405291<BR>O 0.538229142 0.529414476 -0.011303199<BR>Pb -0.060631754 0.929474660 -0.080635128<BR>Ti 0.461835759 1.468464184 0.467563250<BR>O 0.029392570 1.525039365 0.520132029<BR>O 0.532671091 1.026126063 0.530617774<BR>O 0.531637274 1.534617711 0.026033468<BR>Pb -0.060631754 -0.070525340 0.919364872<BR>Ti
0.461835759 0.468464184 1.467563250<BR>O 0.029392570 0.525039365 1.520132029<BR>O 0.532671091 0.026126063 1.530617774<BR>O 0.531637274 0.534617711 1.026033468<BR>Pb -0.074746117 0.945608916 0.947262584<BR>Zr 0.475968064 1.476554616 1.469572490<BR>O -0.002812771 1.540060157 1.546351440<BR>O 0.538456743 0.994639852 1.524405291<BR>O 0.538229142 1.529414476 0.988696801<BR></div> <div> </div> <div><BR><B><I>yukihiro_okuno@fujifilm.co.jp</I></B>
wrote:</div> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"><BR>Dear PWscf Users.<BR><BR>I'm now calculating the structure optimization for<BR>monoclinic structure of PZT ( put a little shere stress for<BR>tetragonal structure).<BR><BR>But the calculation is not conversed and the Total force<BR>is oscillate like below, and this does not happen for tetragonal case.)<BR><BR>Total force = 0.029288 Total SCF correction = 0.000028<BR>Total force = 0.610879 Total SCF correction = 0.000006<BR>Total force = 0.031826 Total SCF correction = 0.000017<BR>Total force = 0.017717 Total SCF correction = 0.000010<BR>Total force = 0.006548 Total SCF correction = 0.000009<BR>Total force = 0.004523 Total SCF correction = 0.000024<BR>Total force = 0.002241 Total SCF correction = 0.000004<BR>Total force = 0.001565 Total SCF correction = 0.000008<BR>Total force = 0.001102 Total SCF correction = 0.000005<BR>Total force = 0.001312 Total SCF
correction = 0.000010<BR>Total force = 0.001605 Total SCF correction = 0.000009<BR>Total force = 0.001865 Total SCF correction = 0.000006<BR>Total force = 0.002391 Total SCF correction = 0.000005<BR>Total force = 0.002574 Total SCF correction = 0.000005<BR>Total force = 0.001872 Total SCF correction = 0.000008<BR>Total force = 0.001495 Total SCF correction = 0.000006<BR>Total force = 0.001430 Total SCF correction = 0.000005<BR>Total force = 0.001529 Total SCF correction = 0.000003<BR>Total force = 0.001736 Total SCF correction = 0.000004<BR>Total force = 0.002315 Total SCF correction = 0.000004<BR>Total force = 0.002271 Total SCF correction = 0.000008<BR>Total force = 0.001826 Total SCF correction = 0.000008<BR>Total force = 0.001623 Total SCF correction = 0.000004<BR>Total force = 0.001605 Total SCF correction = 0.000007<BR>Total force = 0.001720 Total SCF correction = 0.000006<BR>Total force = 0.002129 Total SCF correction = 0.000003<BR>Total force = 0.002290 Total SCF
correction = 0.000007<BR>Total force = 0.002437 Total SCF correction = 0.000006<BR>Total force = 0.002619 Total SCF correction = 0.000006<BR>Total force = 0.002860 Total SCF correction = 0.000007<BR>Total force = 0.003199 Total SCF correction = 0.000006<BR>Total force = 0.003772 Total SCF correction = 0.000006<BR><BR><BR>My input file is like below and how should we treat such a trouble?<BR><BR>&control<BR>calculation = 'relax',<BR>restart_mode = 'from_scratch',<BR>pseudo_dir = '/home/okuno/PWSCF/espresso-3.2/pseudo/',<BR>outdir = './',<BR>prefix='PZT'<BR>forc_conv_thr = 1.0D-4<BR>/<BR>&system<BR>ibrav=12<BR>celldm(1)=7.57696068724<BR>celldm(2)=2.09<BR>celldm(3)=1.00<BR>celldm(4)=0.00499993750117<BR>nat=10<BR>ntyp=4<BR>nbnd=44<BR>ecutwfc=60.0<BR>ecutrho = 600.0<BR>occupations = 'fixed'<BR>degauss=0.00<BR>/<BR>&electrons<BR>conv_thr = 1e-10,<BR>mixing_beta=0.3,<BR>/<BR>&IONS<BR>ion_dynamics='bfgs'<BR>bfgs_ndim=3<BR>pot_extrapolation =
"second_order"<BR>wfc_extrapolation = "second_order"<BR>trust_radius_min=1.0D-4<BR>/<BR>ATOMIC_SPECIES<BR>Pb 207.2 pb_ps.uspp.UPF<BR>Zr 91.224 zr_ps.uspp.UPF<BR>Ti 47.867 ti_ps.uspp.UPF<BR>O 15.9994 o_ps.uspp.UPF<BR>ATOMIC_POSITIONS {crystal}<BR>Pb 0.0 0.00000 0.0 1 1 0<BR>Pb 0.0 0.53106 0.0 1 1 0<BR>Zr 0.5 0.24462 0.5 1 1 0<BR>Ti 0.5 0.74062 0.5 1 1 0<BR>O 0.5 0.95432 0.5 1 1 0<BR>O 0.5 0.48072 0.5 1 1 0<BR>O 0.5 0.19090 0.0 1 1 0<BR>O 0.0 0.19090 0.5 1 1 0<BR>O 0.5 0.71336 0.0 1 1 0<BR>O 0.0 0.71336 0.5 1 1 0<BR>K_POINTS {automatic}<BR>6 6 6 0 0 0<BR><BR><BR><BR><BR><BR><BR><BR>,<BR><BR>_______________________________________________<BR>Pw_forum mailing list<BR>Pw_forum@pwscf.org<BR>http://www.democritos.it/mailman/listinfo/pw_forum<BR></BLOCKQUOTE><BR><p>
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