<html><head></head><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div dir="ltr" id="yui_3_16_0_1_1445453550174_7833">Thank you Tone for replying,</div><div id="yui_3_16_0_1_1445453550174_8324" dir="ltr">Below is part of the output:</div><div id="yui_3_16_0_1_1445453550174_7950" dir="ltr">and also why if you visualize it you wont be able to see like a box with more atoms, conventional cell is the same as unit cell??<br class="" id="yui_3_16_0_1_1445453550174_7849">...................................<br class="" id="yui_3_16_0_1_1445453550174_7851"><br class="" id="yui_3_16_0_1_1445453550174_8017"> Forces acting on atoms (Ry/au):<br class="" id="yui_3_16_0_1_1445453550174_8019"><br class="" id="yui_3_16_0_1_1445453550174_8021"><br class="" id="yui_3_16_0_1_1445453550174_8023"> negative rho (up, down): 3.300E-02 3.300E-02<br class="" id="yui_3_16_0_1_1445453550174_8025"> atom 1 type 1 force = -0.00001725 -0.00001725 0.00001590<br class="" id="yui_3_16_0_1_1445453550174_8027"> atom 2 type 3 force = -0.00002802 -0.00002802 0.00002292<br class="" id="yui_3_16_0_1_1445453550174_8029"> atom 3 type 4 force = -0.00003382 -0.00003382 0.00002593<br class="" id="yui_3_16_0_1_1445453550174_8031"> atom 4 type 4 force = -0.00002367 -0.00002368 -0.00001338<br class="" id="yui_3_16_0_1_1445453550174_8033"> atom 5 type 4 force = -0.00002368 -0.00002367 -0.00001338<br class="" id="yui_3_16_0_1_1445453550174_8035"> atom 6 type 2 force = 0.00001474 0.00001474 -0.00005191<br class="" id="yui_3_16_0_1_1445453550174_8037"> atom 7 type 3 force = 0.00001136 0.00001136 0.00002546<br class="" id="yui_3_16_0_1_1445453550174_8039"> atom 8 type 4 force = 0.00001892 0.00001892 -0.00001064<br class="" id="yui_3_16_0_1_1445453550174_8041"> atom 9 type 4 force = 0.00002832 0.00001555 -0.00003581<br class="" id="yui_3_16_0_1_1445453550174_8043"> atom 10 type 4 force = 0.00001555 0.00002832 -0.00003581<br class="" id="yui_3_16_0_1_1445453550174_8045"> atom 11 type 2 force = 0.00001725 0.00001725 -0.00004984<br class="" id="yui_3_16_0_1_1445453550174_8047"> atom 12 type 3 force = -0.00000228 -0.00000228 0.00005184<br class="" id="yui_3_16_0_1_1445453550174_8049"> atom 13 type 4 force = 0.00003841 0.00003841 0.00008240<br class="" id="yui_3_16_0_1_1445453550174_8051"> atom 14 type 4 force = -0.00000542 0.00000024 -0.00004547<br class="" id="yui_3_16_0_1_1445453550174_8053"> atom 15 type 4 force = 0.00000024 -0.00000542 -0.00004547<br class="" id="yui_3_16_0_1_1445453550174_8055"> atom 16 type 6 force = 0.00001481 0.00001481 -0.00006112<br class="" id="yui_3_16_0_1_1445453550174_8057"> atom 17 type 5 force = -0.00000566 -0.00000566 0.00005645<br class="" id="yui_3_16_0_1_1445453550174_8059"> atom 18 type 4 force = -0.00001075 -0.00001075 0.00002142<br class="" id="yui_3_16_0_1_1445453550174_8061"> atom 19 type 4 force = 0.00001841 0.00000078 0.00002915<br class="" id="yui_3_16_0_1_1445453550174_8063"> atom 20 type 4 force = 0.00000078 0.00001841 0.00002915<br class="" id="yui_3_16_0_1_1445453550174_8065"> atom 21 type 6 force = 0.00003134 0.00003134 -0.00001177<br class="" id="yui_3_16_0_1_1445453550174_8067"> atom 22 type 5 force = 0.00006366 0.00006366 -0.00002030<br class="" id="yui_3_16_0_1_1445453550174_8069"> atom 23 type 4 force = 0.00000585 0.00000585 -0.00002750<br class="" id="yui_3_16_0_1_1445453550174_8071"> atom 24 type 4 force = -0.00004427 0.00002353 -0.00001799<br class="" id="yui_3_16_0_1_1445453550174_8073"> atom 25 type 4 force = 0.00002353 -0.00004427 -0.00001799<br class="" id="yui_3_16_0_1_1445453550174_8075"> atom 26 type 6 force = 0.00001113 0.00001113 0.00005314<br class="" id="yui_3_16_0_1_1445453550174_8077"> atom 27 type 4 force = 0.00001569 0.00001569 -0.00003870<br class="" id="yui_3_16_0_1_1445453550174_8079"> atom 28 type 4 force = 0.00000198 -0.00002555 0.00006827<br class="" id="yui_3_16_0_1_1445453550174_8081"> atom 29 type 4 force = -0.00002555 0.00000198 0.00006827<br class="" id="yui_3_16_0_1_1445453550174_8083"> atom 30 type 6 force = 0.00001072 0.00001072 0.00000117<br class="" id="yui_3_16_0_1_1445453550174_8085"> atom 31 type 5 force = 0.00000717 0.00000717 0.00002628<br class="" id="yui_3_16_0_1_1445453550174_8087"> atom 32 type 4 force = 0.00000519 0.00000519 0.00000006<br class="" id="yui_3_16_0_1_1445453550174_8089"> atom 33 type 4 force = -0.00001602 -0.00000335 -0.00003644<br class="" id="yui_3_16_0_1_1445453550174_8091"> atom 34 type 4 force = -0.00000335 -0.00001602 -0.00003644<br class="" id="yui_3_16_0_1_1445453550174_8093"> atom 35 type 6 force = 0.00000152 0.00000152 -0.00001615<br class="" id="yui_3_16_0_1_1445453550174_8095"> atom 36 type 5 force = -0.00002451 -0.00002451 0.00005997<br class="" id="yui_3_16_0_1_1445453550174_8097"> atom 37 type 4 force = -0.00000887 -0.00000887 0.00004452<br class="" id="yui_3_16_0_1_1445453550174_8099"> atom 38 type 4 force = -0.00002711 -0.00002825 -0.00004656<br class="" id="yui_3_16_0_1_1445453550174_8101"> atom 39 type 4 force = -0.00002825 -0.00002711 -0.00004656<br class="" id="yui_3_16_0_1_1445453550174_8103"> atom 40 type 7 force = -0.00002811 -0.00002811 -0.00000306<br class="" id="yui_3_16_0_1_1445453550174_8105"><br class="" id="yui_3_16_0_1_1445453550174_8107"> Total force = 0.000319 Total SCF correction = 0.000000<br class="" id="yui_3_16_0_1_1445453550174_8109"><br class="" id="yui_3_16_0_1_1445453550174_8111"><br class="" id="yui_3_16_0_1_1445453550174_8113"> entering subroutine stress ...<br class="" id="yui_3_16_0_1_1445453550174_8115"><br class="" id="yui_3_16_0_1_1445453550174_8117"><br class="" id="yui_3_16_0_1_1445453550174_8119"> negative rho (up, down): 3.300E-02 3.300E-02<br class="" id="yui_3_16_0_1_1445453550174_8121"> total stress (Ry/bohr**3) (kbar) P= 0.00<br class="" id="yui_3_16_0_1_1445453550174_8123"> 0.00000001 0.00000000 0.00000000 0.00 0.00 0.00<br class="" id="yui_3_16_0_1_1445453550174_8125"> 0.00000000 0.00000001 0.00000000 0.00 0.00 0.00<br class="" id="yui_3_16_0_1_1445453550174_8127"> 0.00000000 0.00000000 -0.00000001 0.00 0.00 0.00<br class="" id="yui_3_16_0_1_1445453550174_8129"><br class="" id="yui_3_16_0_1_1445453550174_8131"><br class="" id="yui_3_16_0_1_1445453550174_8133"> bfgs converged in 54 scf cycles and 53 bfgs steps<br class="" id="yui_3_16_0_1_1445453550174_8135"> (criteria: energy < 1.0E-06, force < 1.0E-04, cell < 5.0E-01)<br class="" id="yui_3_16_0_1_1445453550174_8137"><br class="" id="yui_3_16_0_1_1445453550174_8139"> End of BFGS Geometry Optimization<br class="" id="yui_3_16_0_1_1445453550174_8141"><br class="" id="yui_3_16_0_1_1445453550174_8143"> Final enthalpy = -3008.1084417454 Ry<br class="" id="yui_3_16_0_1_1445453550174_8145">Begin final coordinates<br class="" id="yui_3_16_0_1_1445453550174_8147"> new unit-cell volume = 2912.00503 a.u.^3 ( 431.51462 Ang^3 )<br class="" id="yui_3_16_0_1_1445453550174_8149"><br class="" id="yui_3_16_0_1_1445453550174_8151">CELL_PARAMETERS (alat= 7.54000669)<br class="" id="yui_3_16_0_1_1445453550174_8153"> 0.944618208 -0.000071177 -0.000242520<br class="" id="yui_3_16_0_1_1445453550174_8155"> -0.000071177 0.944618208 -0.000242520<br class="" id="yui_3_16_0_1_1445453550174_8157"> -0.002160529 -0.002160529 7.613149660<br class="" id="yui_3_16_0_1_1445453550174_8159"><br class="" id="yui_3_16_0_1_1445453550174_8161">ATOMIC_POSITIONS (alat)<br class="" id="yui_3_16_0_1_1445453550174_8163">Sr -0.004286582 -0.004286582 0.035485489<br class="" id="yui_3_16_0_1_1445453550174_8165">Mn 0.469832598 0.469832598 0.500200985<br class="" id="yui_3_16_0_1_1445453550174_8167">O 0.468718134 0.468718134 0.057137164<br class="" id="yui_3_16_0_1_1445453550174_8169">O 0.470466092 -0.002158378 0.540978401<br class="" id="yui_3_16_0_1_1445453550174_8171">O -0.002158378 0.470466092 0.540978401<br class="" id="yui_3_16_0_1_1445453550174_8173">La -0.002379194 -0.002379194 0.954657048<br class="" id="yui_3_16_0_1_1445453550174_8175">Mn 0.470294487 0.470294487 1.429859548<br class="" id="yui_3_16_0_1_1445453550174_8177">O 0.470511082 0.470511082 0.968221597<br class="" id="yui_3_16_0_1_1445453550174_8179">O 0.470759352 -0.001863403 1.435355937<br class="" id="yui_3_16_0_1_1445453550174_8181">O -0.001863403 0.470759352 1.435355937<br class="" id="yui_3_16_0_1_1445453550174_8183">La -0.002468250 -0.002468250 1.896245497<br class="" id="yui_3_16_0_1_1445453550174_8185">Mn 0.469593986 0.469593986 2.358835338<br class="" id="yui_3_16_0_1_1445453550174_8187">O 0.469937641 0.469937641 1.891788856<br class="" id="yui_3_16_0_1_1445453550174_8189">O 0.470392988 -0.002367132 2.328749493<br class="" id="yui_3_16_0_1_1445453550174_8191">O -0.002367132 0.470392988 2.328749493<br class="" id="yui_3_16_0_1_1445453550174_8193">Pb -0.005746777 -0.005746777 2.810974333<br class="" id="yui_3_16_0_1_1445453550174_8195">Ti 0.465488001 0.465488001 3.292571703<br class="" id="yui_3_16_0_1_1445453550174_8197">O 0.470603699 0.470603699 2.832876394<br class="" id="yui_3_16_0_1_1445453550174_8199">O 0.470131211 -0.003833711 3.314575194<br class="" id="yui_3_16_0_1_1445453550174_8201">O -0.003833711 0.470131211 3.314575194<br class="" id="yui_3_16_0_1_1445453550174_8203">Pb -0.010515594 -0.010515594 3.765054746<br class="" id="yui_3_16_0_1_1445453550174_8205">Ti 0.459537363 0.459537363 4.244788163<br class="" id="yui_3_16_0_1_1445453550174_8207">O 0.470630078 0.470630078 3.783031703<br class="" id="yui_3_16_0_1_1445453550174_8209">O 0.470424263 -0.006018981 4.273399948<br class="" id="yui_3_16_0_1_1445453550174_8211">O -0.006018981 0.470424263 4.273399948<br class="" id="yui_3_16_0_1_1445453550174_8213">Pb -0.022738992 -0.022738992 4.722005240<br class="" id="yui_3_16_0_1_1445453550174_8215">O 0.472181080 0.472181080 4.728243243<br class="" id="yui_3_16_0_1_1445453550174_8217">O 0.474347962 -0.017931381 5.313804553<br class="" id="yui_3_16_0_1_1445453550174_8219">O -0.017931381 0.474347962 5.313804553<br class="" id="yui_3_16_0_1_1445453550174_8221">Pb -0.019157129 -0.019157129 5.770154134<br class="" id="yui_3_16_0_1_1445453550174_8223">Ti 0.457613190 0.457613190 6.229736797<br class="" id="yui_3_16_0_1_1445453550174_8225">O 0.458174445 0.458174445 5.774807757<br class="" id="yui_3_16_0_1_1445453550174_8227">O 0.463085580 -0.012013926 6.261432315<br class="" id="yui_3_16_0_1_1445453550174_8229">O -0.012013926 0.463085580 6.261432315<br class="" id="yui_3_16_0_1_1445453550174_8231">Pb -0.012339477 -0.012339477 6.711536906<br class="" id="yui_3_16_0_1_1445453550174_8233">Ti 0.463573825 0.463573825 7.184119193<br class="" id="yui_3_16_0_1_1445453550174_8235">O 0.464034349 0.464034349 6.726936593<br class="" id="yui_3_16_0_1_1445453550174_8237">O 0.466976380 -0.006762851 7.216780004<br class="" id="yui_3_16_0_1_1445453550174_8239">O -0.006762851 0.466976380 7.216780004<br class="" id="yui_3_16_0_1_1445453550174_8241">Zr 0.450102483 0.450102483 5.227740323<br class="" id="yui_3_16_0_1_1445453550174_8243">End final coordinates<br></div><div id="yui_3_16_0_1_1445453550174_8310"><br></div><div>Best,<br></div><div id="yui_3_16_0_1_1445453550174_8312">-jaret<br></div></div></body></html>