&control title='10g 2000K for Li with 3 electrons' calculation='scf' restart_mode='from_scratch' prefix = 'Li' , tstress=.true. pseudo_dir = '../../Psuedo', outdir='./tmp' disk_io='high', wf_collect=.true. / &system ibrav=1, celldm(1)=9.786 , nat=128, ntyp=2, ecutwfc=400.0, ecutrho=3200.0 nosym = .true. , occupations='smearing', smearing='fermi-dirac', degauss=0.012673115 , nbnd = 400 , / &electrons diagonalization = 'david' , electron_maxstep = 100 mixing_beta = 0.1 mixing_mode = 'local-TF' , conv_thr = 1.0d-8, startingwfc = 'random' , / ATOMIC_SPECIES Li 6.94 Li.pbe-gipaw.UPF Lih 6.941 Li.start1s.pbe-gipaw.UPF ATOMIC_POSITIONS {crystal} Li -0.171976250 0.141180136 0.128876996 Lih 0.026884200 0.182722955 0.156373862 Li -0.249091610 -0.080593848 -0.108620214 Li 0.094904730 0.022454354 0.263984853 Li 0.460355007 0.419465351 0.636642537 Li -0.039669649 0.053090931 0.686447063 Li -0.044135897 0.090633707 0.876617739 Li 0.012338239 0.251335030 0.756624799 Li 0.046909611 0.406894739 -0.006324906 Li -0.005431686 0.310256452 0.278771122 Li -0.201502344 0.338806645 0.286859995 Li 0.081733749 0.519980040 0.383865691 Li -0.246161260 0.244449112 0.449094726 Li 0.047474233 0.703651143 0.430242394 Li 0.218063578 0.408526229 0.654275665 Li 0.028678541 0.644578925 0.878989386 Li 0.296048696 0.648921401 -0.012062907 Li -0.097972277 0.847423049 -0.043657617 Li -0.075533377 0.447730731 0.554260880 Li 0.286685966 0.486375486 0.413115773 Li 0.092497161 0.616983814 0.670021622 Li 0.358527389 0.757796182 0.784683767 Li 0.233049155 0.292254374 0.427788201 Li 0.346264229 0.291964797 0.596424902 Li 0.189900669 0.780016928 -0.261645331 Li 0.030475907 0.809102270 -0.184681057 Li 0.004229055 0.455161519 0.167959351 Li 0.001969697 0.936871702 0.492452111 Li 0.099091100 0.767939170 0.201652936 Li 0.228878362 0.690091755 0.475211876 Li 0.089527224 0.342917331 0.508478781 Li 0.129239233 1.018003527 0.889136653 Li 0.011748510 0.224378825 -0.021429913 Li 0.201448125 0.125483129 0.115883386 Li 0.202991752 -0.127380843 0.340336024 Li 0.359776337 -0.014547811 0.274746387 Li 0.336203267 0.120789215 0.411780374 Li 0.177243394 -0.148868417 0.535564968 Li 0.183853059 -0.035880214 0.720876026 Li 0.619152916 0.294660541 1.105845327 Li 0.245229479 0.376388747 -0.016241807 Li 0.440004375 0.383081039 0.222955582 Li 0.215692519 0.271594810 0.235012042 Li 0.235996236 0.413070828 0.155980821 Li 0.390455363 0.129287813 0.654789125 Li 0.156253968 0.103705702 0.430129252 Li 0.497136150 0.247230464 0.866276490 Li 0.228393404 0.518063260 0.856042872 Li 0.437308572 0.613545241 0.074845446 Li 0.125906067 0.633335867 0.052344704 Li 0.368970027 0.575890100 0.232654150 Li 0.171681404 0.564147558 0.228789647 Li 0.282083635 0.558746140 0.595561496 Li 0.455097309 0.842166942 0.640952332 Li 0.190346547 0.785153917 0.950436786 Li 0.518872465 0.808001003 1.116936938 Li 0.389457621 1.199576160 0.208662859 Li 0.513274630 0.984301095 0.167171638 Li 0.518543298 0.781665140 -0.084928763 Li 0.393720691 0.705374431 0.384160142 Li 0.110391900 0.935037522 0.045171317 Li 0.336533717 0.972065791 0.574296537 Li 0.312977083 0.939244037 1.090288486 Li 0.316265309 1.074106272 0.824591871 Li 0.214596647 0.213233319 -0.073377887 Li 0.645966011 0.192377336 -0.042462446 Li 0.499189506 0.217393869 0.404936455 Li 0.442711748 -0.104587761 0.433024807 Li 0.583062531 0.187166209 0.563675651 Li 0.622200665 -0.191957364 0.627053379 Li 0.731395065 0.009489566 0.578703147 Li 0.709819072 0.006168840 1.021211647 Li 0.523221307 0.025756527 -0.012625604 Li 0.892682907 0.525249995 -0.067194361 Li 0.382607320 0.388251526 -0.192786056 Li 0.479930454 0.398539744 0.418982560 Li 0.395802835 0.187673184 0.006779901 Li 0.436706650 0.655973678 0.630384123 Li 0.187110677 0.243052405 0.746070911 Li 0.767245580 0.125797480 0.841034796 Li 0.452900098 0.562744642 -0.203138229 Li 0.499179674 0.568597676 0.476668723 Li 0.616233585 0.459659910 0.277680452 Li 0.615594424 0.339857932 0.675094887 Li 0.735172185 0.187661451 0.681340050 Li 0.662333344 0.399843018 0.846387116 Li 0.456405622 0.388556680 1.014789880 Li 0.667320685 0.604346767 0.863741745 Li 0.588834946 0.526823954 -0.014604590 Li 0.320362757 0.773441472 0.209806241 Li 0.693864803 0.620695209 0.443183270 Li 0.713234557 0.833811230 0.476645062 Li 0.883994899 0.744062548 0.506753441 Li 0.719577126 0.487689311 0.615437118 Li 0.632022637 0.616850365 0.697255578 Li 0.555397942 0.918952194 0.807642225 Li 0.565534590 -0.245511946 0.360178087 Li 0.900878187 -0.019850339 0.089555721 Li 0.570788739 0.023498101 0.462958952 Li 0.764199608 0.134589641 0.281224716 Li 0.679930668 -0.057550639 0.337054054 Li 0.864492016 0.036825444 0.454666910 Li 1.132795951 0.095125964 0.616684212 Li 0.561351695 0.096475743 0.715235894 Li 0.711320611 0.472041017 0.109665227 Li 0.897073027 0.473831874 0.370858112 Li 0.721728859 -0.277876894 0.130752884 Li 0.917155414 0.779419646 0.269916929 Li 0.601608641 0.166812435 0.246372293 Li 1.074958758 0.452116501 0.778179312 Li 0.963155219 0.199279978 0.435221796 Li 0.836138732 0.308458801 1.069150887 Li 0.863337667 0.545352475 0.119092328 Li 0.584088069 0.651007597 0.207928071 Li 0.687718630 0.414932308 0.459421058 Li 0.824828428 0.692919616 0.787103193 Li 0.887366499 0.442629199 0.760840044 Li 0.760280549 0.875495770 0.719286312 Li 0.911986938 0.262918487 0.603709939 Li 0.932597838 0.701364079 1.085269227 Li 0.834503210 0.628580080 0.329887266 Li 0.706882730 0.756872939 -0.034623015 Li 0.735201877 0.894567273 0.177574872 Li 0.909358336 0.959763320 0.283208275 Li 0.835286785 0.312808552 0.887732242 Li 0.362030660 0.934054022 0.918402650 Li 0.898811398 0.617738704 0.625765226 Li 0.960671049 0.857737242 0.661288295 K_POINTS {automatic} 2 2 2 0 0 0