<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30963">Dear users <br id="yui_3_16_0_ym19_1_1505140236014_30964"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30965"><br id="yui_3_16_0_ym19_1_1505140236014_30966"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30967">i am trying to Optimize chalcopyrite structure of CuGaTe2 material <br id="yui_3_16_0_ym19_1_1505140236014_30968"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30969">when i run the calculation i found :<b id="yui_3_16_0_ym19_1_1505140236014_30970"> No symmetry found </b>and the atomic position has changes like <br id="yui_3_16_0_ym19_1_1505140236014_30971"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30972"><b id="yui_3_16_0_ym19_1_1505140236014_30973"><br id="yui_3_16_0_ym19_1_1505140236014_30974"></b></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30975">Cu -0.010870370 0.510130497 0.260998772<br id="yui_3_16_0_ym19_1_1505140236014_30976">Cu -0.016364138 0.016687430 0.014963233<br id="yui_3_16_0_ym19_1_1505140236014_30977">Cu 0.483630499 0.516689908 0.514967544<br id="yui_3_16_0_ym19_1_1505140236014_30978">Cu 0.489135075 0.010125472 0.760994628<br id="yui_3_16_0_ym19_1_1505140236014_30979">Ga -0.019121224 0.018170764 0.519353766<br id="yui_3_16_0_ym19_1_1505140236014_30980">Ga 0.480880578 0.518172943 0.019350438<br id="yui_3_16_0_ym19_1_1505140236014_30981">Ga -0.022779909 0.523995568 0.773416303<br id="yui_3_16_0_ym19_1_1505140236014_30982">Ga 0.477220624 0.023993931 0.273418499<br id="yui_3_16_0_ym19_1_1505140236014_30983">Te 0.268656128 0.218922494 0.604739163<br id="yui_3_16_0_ym19_1_1505140236014_30984">Te 0.765630715 0.746988837 0.610488397<br id="yui_3_16_0_ym19_1_1505140236014_30985">Te 0.271338194 0.740863568 0.358065909<br id="yui_3_16_0_ym19_1_1505140236014_30986">Te 0.763509887 0.224241756 0.357974497<br id="yui_3_16_0_ym19_1_1505140236014_30987">Te 0.771337394 0.240864166 0.858066481<br id="yui_3_16_0_ym19_1_1505140236014_30988">Te 0.265629899 0.246989419 0.110488951<br id="yui_3_16_0_ym19_1_1505140236014_30989">Te 0.768656188 0.718922247 0.104739142<br id="yui_3_16_0_ym19_1_1505140236014_30990">Te 0.263510461 0.724241000 0.857974279</div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30991"><br id="yui_3_16_0_ym19_1_1505140236014_30992"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30993">when the first 8 atoms shoud not change<br id="yui_3_16_0_ym19_1_1505140236014_30994"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30995"><br id="yui_3_16_0_ym19_1_1505140236014_30996"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30997"><br id="yui_3_16_0_ym19_1_1505140236014_30998"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_30999"><br id="yui_3_16_0_ym19_1_1505140236014_31000"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_31001">&CONTROL<br id="yui_3_16_0_ym19_1_1505140236014_31002"> pseudo_dir = '/home/espresso/pseudo/',<br id="yui_3_16_0_ym19_1_1505140236014_31003"> title = CuGaTe2 ,<br id="yui_3_16_0_ym19_1_1505140236014_31004"> calculation = 'vc-relax' ,<br id="yui_3_16_0_ym19_1_1505140236014_31005"> restart_mode = 'from_scratch' ,<br id="yui_3_16_0_ym19_1_1505140236014_31006"> etot_conv_thr = 1.0D-5 ,<br id="yui_3_16_0_ym19_1_1505140236014_31007"> forc_conv_thr = 1.0D-4 ,<br id="yui_3_16_0_ym19_1_1505140236014_31008"> nstep = 200 ,<br id="yui_3_16_0_ym19_1_1505140236014_31009">/<br id="yui_3_16_0_ym19_1_1505140236014_31010"><br id="yui_3_16_0_ym19_1_1505140236014_31011">&SYSTEM<br id="yui_3_16_0_ym19_1_1505140236014_31012"> ibrav=7,<br id="yui_3_16_0_ym19_1_1505140236014_31013"> celldm(1)=11.4895348374d0, celldm(3)=1.9983552632d0,<br id="yui_3_16_0_ym19_1_1505140236014_31014"> nat=16,<br id="yui_3_16_0_ym19_1_1505140236014_31015"> ntyp=3,<br id="yui_3_16_0_ym19_1_1505140236014_31016"> ecutwfc=30,<br id="yui_3_16_0_ym19_1_1505140236014_31017"> ecutrho=160,<br id="yui_3_16_0_ym19_1_1505140236014_31018">/<br id="yui_3_16_0_ym19_1_1505140236014_31019"><br id="yui_3_16_0_ym19_1_1505140236014_31020">&ELECTRONS<br id="yui_3_16_0_ym19_1_1505140236014_31021"> electron_maxstep = 200,<br id="yui_3_16_0_ym19_1_1505140236014_31022"> mixing_beta = 0.7,<br id="yui_3_16_0_ym19_1_1505140236014_31023"> conv_thr = 1.0d-8,<br id="yui_3_16_0_ym19_1_1505140236014_31024">/<br id="yui_3_16_0_ym19_1_1505140236014_31025">&IONS<br id="yui_3_16_0_ym19_1_1505140236014_31026"> ion_dynamics = 'bfgs' ,<br id="yui_3_16_0_ym19_1_1505140236014_31027">/<br id="yui_3_16_0_ym19_1_1505140236014_31028">&CELL<br id="yui_3_16_0_ym19_1_1505140236014_31029"> cell_dynamics = 'bfgs' ,<br id="yui_3_16_0_ym19_1_1505140236014_31030"> cell_dofree = 'all' ,<br id="yui_3_16_0_ym19_1_1505140236014_31031">/<br id="yui_3_16_0_ym19_1_1505140236014_31032"><br id="yui_3_16_0_ym19_1_1505140236014_31033">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1505140236014_31034"> Cu 63.546000 Cu_pbe_v1.2.uspp.F.UPF<br id="yui_3_16_0_ym19_1_1505140236014_31035"> Ga 69.723000 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF<br id="yui_3_16_0_ym19_1_1505140236014_31036"> Te 127.60000 Te_pbe_v1.uspp.F.UPF<br id="yui_3_16_0_ym19_1_1505140236014_31037"><br id="yui_3_16_0_ym19_1_1505140236014_31038">ATOMIC_POSITIONS {crystal}<br id="yui_3_16_0_ym19_1_1505140236014_31039"> Cu 0.0000000000d0 0.5000000000d0 0.2500000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31040"> Cu 0.0000000000d0 0.0000000000d0 0.0000000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31041"> Cu 0.5000000000d0 0.5000000000d0 0.5000000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31042"> Cu 0.5000000000d0 0.0000000000d0 0.7500000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31043"> Ga 0.0000000000d0 0.0000000000d0 0.5000000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31044"> Ga 0.5000000000d0 0.5000000000d0 0.0000000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31045"> Ga 0.0000000000d0 0.5000000000d0 0.7500000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31046"> Ga 0.5000000000d0 0.0000000000d0 0.2500000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31047"> Te 0.2380000000d0 0.2500000000d0 0.6250000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31048"> Te 0.7620000000d0 0.7500000000d0 0.6250000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31049"> Te 0.2500000000d0 0.7620000000d0 0.3750000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31050"> Te 0.7500000000d0 0.2380000000d0 0.3750000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31051"> Te 0.7500000000d0 0.2620000000d0 0.8750000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31052"> Te 0.2620000000d0 0.2500000000d0 0.1250000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31053"> Te 0.7380000000d0 0.7500000000d0 0.1250000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31054"> Te 0.2500000000d0 0.7380000000d0 0.8750000000d0<br id="yui_3_16_0_ym19_1_1505140236014_31055"><br id="yui_3_16_0_ym19_1_1505140236014_31056">K_POINTS {automatic}<br id="yui_3_16_0_ym19_1_1505140236014_31057"> 12 12 12 0 0 0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_31058"><br id="yui_3_16_0_ym19_1_1505140236014_31059"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_31060">-----</div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_31061">Ahmed amine <br id="yui_3_16_0_ym19_1_1505140236014_31062"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1505140236014_31063">phd student</div></div></body></html>