<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 id="yui_3_16_0_ym19_1_1504979653068_2327" dir="ltr">Dear users <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_4456"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_4455">i am trying to Optimize chalcopyrite structure of CuGaTe2 material <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_11438">when i run the calculation i found :<b id="yui_3_16_0_ym19_1_1504979653068_13187"> No symmetry found </b>and the atomic position has changes like <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_13217"><b id="yui_3_16_0_ym19_1_1504979653068_13187"><br></b></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_6228">Cu -0.010870370 0.510130497 0.260998772<br id="yui_3_16_0_ym19_1_1504979653068_15018">Cu -0.016364138 0.016687430 0.014963233<br id="yui_3_16_0_ym19_1_1504979653068_15019">Cu 0.483630499 0.516689908 0.514967544<br id="yui_3_16_0_ym19_1_1504979653068_15020">Cu 0.489135075 0.010125472 0.760994628<br id="yui_3_16_0_ym19_1_1504979653068_15021">Ga -0.019121224 0.018170764 0.519353766<br id="yui_3_16_0_ym19_1_1504979653068_15022">Ga 0.480880578 0.518172943 0.019350438<br id="yui_3_16_0_ym19_1_1504979653068_15023">Ga -0.022779909 0.523995568 0.773416303<br id="yui_3_16_0_ym19_1_1504979653068_15024">Ga 0.477220624 0.023993931 0.273418499<br id="yui_3_16_0_ym19_1_1504979653068_15025">Te 0.268656128 0.218922494 0.604739163<br id="yui_3_16_0_ym19_1_1504979653068_15026">Te 0.765630715 0.746988837 0.610488397<br id="yui_3_16_0_ym19_1_1504979653068_15027">Te 0.271338194 0.740863568 0.358065909<br id="yui_3_16_0_ym19_1_1504979653068_15028">Te 0.763509887 0.224241756 0.357974497<br id="yui_3_16_0_ym19_1_1504979653068_15029">Te 0.771337394 0.240864166 0.858066481<br id="yui_3_16_0_ym19_1_1504979653068_15030">Te 0.265629899 0.246989419 0.110488951<br id="yui_3_16_0_ym19_1_1504979653068_15031">Te 0.768656188 0.718922247 0.104739142<br id="yui_3_16_0_ym19_1_1504979653068_15032">Te 0.263510461 0.724241000 0.857974279</div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_15064"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_15063">when the first 8 atoms shoud not change<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_15047"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_15048"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_11436"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_9615">&CONTROL<br id="yui_3_16_0_ym19_1_1504979653068_9735"> pseudo_dir = '/home/espresso/pseudo/',<br id="yui_3_16_0_ym19_1_1504979653068_9736"> title = CuGaTe2 ,<br id="yui_3_16_0_ym19_1_1504979653068_9737"> calculation = 'vc-relax' ,<br id="yui_3_16_0_ym19_1_1504979653068_9738"> restart_mode = 'from_scratch' ,<br id="yui_3_16_0_ym19_1_1504979653068_9739"> etot_conv_thr = 1.0D-5 ,<br id="yui_3_16_0_ym19_1_1504979653068_9740"> forc_conv_thr = 1.0D-4 ,<br id="yui_3_16_0_ym19_1_1504979653068_9741"> nstep = 200 ,<br id="yui_3_16_0_ym19_1_1504979653068_9742">/<br id="yui_3_16_0_ym19_1_1504979653068_9743"><br id="yui_3_16_0_ym19_1_1504979653068_9744">&SYSTEM<br id="yui_3_16_0_ym19_1_1504979653068_9745"> ibrav=7,<br id="yui_3_16_0_ym19_1_1504979653068_9746"> celldm(1)=11.4895348374d0, celldm(3)=1.9983552632d0,<br id="yui_3_16_0_ym19_1_1504979653068_9747"> nat=16,<br id="yui_3_16_0_ym19_1_1504979653068_9748"> ntyp=3,<br id="yui_3_16_0_ym19_1_1504979653068_9749"> ecutwfc=30,<br id="yui_3_16_0_ym19_1_1504979653068_9750"> ecutrho=160,<br id="yui_3_16_0_ym19_1_1504979653068_9751">/<br id="yui_3_16_0_ym19_1_1504979653068_9752"><br id="yui_3_16_0_ym19_1_1504979653068_9753">&ELECTRONS<br id="yui_3_16_0_ym19_1_1504979653068_9754"> electron_maxstep = 200,<br id="yui_3_16_0_ym19_1_1504979653068_9755"> mixing_beta = 0.7,<br id="yui_3_16_0_ym19_1_1504979653068_9756"> conv_thr = 1.0d-8,<br id="yui_3_16_0_ym19_1_1504979653068_9757">/<br id="yui_3_16_0_ym19_1_1504979653068_9758">&IONS<br id="yui_3_16_0_ym19_1_1504979653068_9759"> ion_dynamics = 'bfgs' ,<br id="yui_3_16_0_ym19_1_1504979653068_9760">/<br id="yui_3_16_0_ym19_1_1504979653068_9761">&CELL<br id="yui_3_16_0_ym19_1_1504979653068_9762"> cell_dynamics = 'bfgs' ,<br id="yui_3_16_0_ym19_1_1504979653068_9763"> cell_dofree = 'all' ,<br id="yui_3_16_0_ym19_1_1504979653068_9764">/<br id="yui_3_16_0_ym19_1_1504979653068_9765"><br id="yui_3_16_0_ym19_1_1504979653068_9766">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1504979653068_9767"> Cu 63.546000 Cu_pbe_v1.2.uspp.F.UPF<br id="yui_3_16_0_ym19_1_1504979653068_9768"> Ga 69.723000 Ge.pbe-dn-kjpaw_psl.1.0.0.UPF<br id="yui_3_16_0_ym19_1_1504979653068_9769"> Te 127.60000 Te_pbe_v1.uspp.F.UPF<br id="yui_3_16_0_ym19_1_1504979653068_9770"><br id="yui_3_16_0_ym19_1_1504979653068_9771">ATOMIC_POSITIONS {crystal}<br id="yui_3_16_0_ym19_1_1504979653068_9772"> Cu 0.0000000000d0 0.5000000000d0 0.2500000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9773"> Cu 0.0000000000d0 0.0000000000d0 0.0000000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9774"> Cu 0.5000000000d0 0.5000000000d0 0.5000000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9775"> Cu 0.5000000000d0 0.0000000000d0 0.7500000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9776"> Ga 0.0000000000d0 0.0000000000d0 0.5000000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9777"> Ga 0.5000000000d0 0.5000000000d0 0.0000000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9778"> Ga 0.0000000000d0 0.5000000000d0 0.7500000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9779"> Ga 0.5000000000d0 0.0000000000d0 0.2500000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9780"> Te 0.2380000000d0 0.2500000000d0 0.6250000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9781"> Te 0.7620000000d0 0.7500000000d0 0.6250000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9782"> Te 0.2500000000d0 0.7620000000d0 0.3750000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9783"> Te 0.7500000000d0 0.2380000000d0 0.3750000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9784"> Te 0.7500000000d0 0.2620000000d0 0.8750000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9785"> Te 0.2620000000d0 0.2500000000d0 0.1250000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9786"> Te 0.7380000000d0 0.7500000000d0 0.1250000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9787"> Te 0.2500000000d0 0.7380000000d0 0.8750000000d0<br id="yui_3_16_0_ym19_1_1504979653068_9788"><br id="yui_3_16_0_ym19_1_1504979653068_9789">K_POINTS {automatic}<br id="yui_3_16_0_ym19_1_1504979653068_9790"> 12 12 12 0 0 0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_15111"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_15121">-----</div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_15162">Ahmed amine <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1504979653068_15119">phd student<br></div></div><div 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