QuantumEspresso 6.3 2024-01-26T15:11:46.000 PWSCF Li C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H C H H H O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H C H H H H H H H H H V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V.pbe-rutgers.UPF O.pbe-rutgers.UPF C.pbe-rutgers.UPF H.pbe-rutgers.UPF Li.pbe-rutgers.UPF calculation "relax" forc_conv_thr 1.00000e-03 nstep 500 pseudo_dir "~/pseudopotentials" verbosity "low" a 7.1064256e+00 b 38.55465098e+00 c 11.714943242e+00 constrained_magnetization "none" degauss 2.00000e-02 ecutrho 320.D0 ecutwfc 40 ibrav 8 nat 209 nosym FALSE nspin 1 ntyp 5 occupations "smearing" smearing "gaussian" vdw_corr "DFT-D3" lda_plus_u TRUE Hubbard_U(1) 3.0 conv_thr 1.00000e-06 diago_david_ndim 4 diagonalization "david" electron_maxstep 500 mixing_beta 4.00000e-01 mixing_mode "plain" mixing_ndim 8 ion_dynamics "bfgs" gamma V O C H Li 50.94150 15.99940 12.011 1.0079 6.993 V.pbe-rutgers.UPF O.pbe-rutgers.UPF C.pbe-rutgers.UPF H.pbe-rutgers.UPF Li.pbe-rutgers.UPF V O C H Li Li C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H C C C O H H H O O H O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H C H H H O C O C C C C C C C H H H H C O O H H C C C C O O O C C C C C C C H H C H H H H H H H H H V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O V V V V O O O O O O O O O O 7.106464 38.554863 11.715006 90.0 90.0 90.0 3254.0632000000032 bravais-lattice index 8 lattice parameter (alat) 7.106464056 unit-cell volume 3209.727630149889 number of atoms/cell 209 number of atomic types 5 number of electrons 1091.00 number of Kohn-Sham states 655 kinetic-energy cutoff 544.22792264 charge density cutoff 4353.82338112 convergence threshold 5.291799999999999E-7 mixing beta 0.4000 number of iterations used 8 plain mixing Exchange-correlation SLA PW PBX PBC ( 1 4 3 4 0 0) nstep 500 7.106464 0.000000 0.000000 0.000000 38.554863 0.000000 0.000000 0.000000 11.715006 V O C H Li 13.00 6.00 4.00 1.00 3.00 50.94150 15.99940 12.01100 1.00790 6.99300 V O C H Li 1.00 1.00 1.00 1.00 1.00 1 V V.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 13.0 853 6 1 2 3 4 5 6 0 0 1 1 2 2 8 1.100 1.100 1.100 1.100 1.100 2 O O.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 6.0 737 5 1 2 3 4 5 0 0 1 1 2 8 0.900 0.900 0.900 0.900 0.900 3 C C.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft + core correction 4.0 721 4 1 2 3 4 0 0 1 1 8 1.100 1.100 1.100 4 H H.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft 1.0 615 2 1 2 0 0 8 0.700 5 Li Li.pbe-rutgers.UPF Not computed, couldn't open file Ultrasoft 3.0 751 5 1 2 3 4 5 0 0 0 1 1 10 1.150 1.150 1.150 V 2 3.0000 0.0000 0.0000 0.0000 0.0000000 0.0000000 0.0000000 2.0000000 gamma 1.4326964544058747 0.09153131341968151 0.8395426901946239 0.05669285002539263 0.5923567218752929 0.019694659011088776 0.6343942773362984 0.017123554701547163 0.5433000516492389 0.02069738969181001 0.518411761932876 0.018769061459653794 0.6059321526296726 0.01745779826178757 0.5959819789517465 0.0044994325416978275 0.4517687382295573 0.012032768168654761 0.5019309833087143 0.008613199436964413 0.41104244596641815 0.012598411116753918 0.40358624346874744 0.0125727000736585 0.3614715548784558 0.006967692678857778 0.5196973140876467 0.013781119099143061 0.4525143584793244 0.010181573065784799 0.42940013073654526 0.00930739760054065 0.4365992228032618 0.009975884721021469 0.6333658356124816 0.011467125220555607 0.4039204870289878 0.011184303746506028 0.3904993225331806 0.007430491454575269 0.41703311900765005 0.014758138736768874 0.3679250266954052 0.010412972453643544 0.2480858548276705 0.006324916601472375 0.23127083264326834 0.009487374902208563 0.26559507517564895 0.008458933178391916 0.28420987037673023 0.0044994325416978275 0.16290516905255678 0.007044825808144028 0.16933292982641082 0.0065048939031402886 0.20358003922950513 0.006350627644567791 0.16280232488017513 0.009564508031494811 0.16002553222587018 0.006453471816949455 0.1699499948607008 0.009050287169586488 0.1575572720887102 0.004833676101938238 0.14323622108456344 0.006119228256709046 0.8425 -94502.898421 -94502.898431 0.000012 -762029.726970 384446.734910 -17986.705585 300993.874863 87.721557 -0.413903 0.8401 -94502.920639 -94502.920642 0.000004 -761986.039199 384425.670025 -17986.114255 300970.629445 87.726872 -0.410806 0.8430 -94502.929907 -94502.929908 0.000001 -762027.743991 384446.268352 -17986.750245 300992.360043 87.730095 -0.411159 0.8433 -94502.937084 -94502.937084 0.000000 -762042.643289 384453.783738 -17986.793252 300999.775407 87.733010 -0.410319 0.8450 -94502.947238 -94502.947239 0.000001 -762062.040973 384463.815601 -17987.227696 301009.558282 87.737863 -0.409149 0.8443 -94502.952292 -94502.952292 0.000000 -762048.313245 384456.686521 -17987.095722 301002.820210 87.738002 -0.408068 0.8457 -94502.956235 -94502.956236 0.000000 -762012.464488 384439.169287 -17987.049998 300984.437230 87.737949 -0.407552 0.8426 -94502.960919 -94502.960919 0.000000 -761927.765601 384396.435845 -17986.710376 300942.127225 87.736305 -0.407517 0.8441 -94502.965776 -94502.965776 0.000000 -761832.238727 384349.079972 -17986.584032 300893.828572 87.731761 -0.407884 0.8431 -94502.968424 -94502.968424 0.000000 -761769.447545 384317.569944 -17986.484359 300862.447118 87.729069 -0.408268 0.8437 -94502.971637 -94502.971637 0.000000 -761694.519889 384280.358825 -17986.316860 300824.560241 87.727340 -0.408692 0.8430 -94502.974342 -94502.974342 0.000000 -761642.350384 384254.108436 -17986.234112 300798.553303 87.726714 -0.407770 0.8438 -94502.977909 -94502.977909 0.000000 -761579.287827 384222.523941 -17986.314049 300767.147291 87.726877 -0.406994 0.8437 -94502.980625 -94502.980626 0.000000 -761503.742873 384184.560315 -17986.355394 300729.598800 87.727813 -0.406083 0.8455 -94502.984364 -94502.984364 0.000000 -761391.949930 384129.104205 -17986.455549 300673.351112 87.729368 -0.405354 0.8463 -94502.987830 -94502.987830 0.000000 -761287.579877 384076.801502 -17986.463329 300621.283666 87.729695 -0.404723 0.8471 -94502.992344 -94502.992344 0.000000 -761131.152069 383998.268171 -17986.429593 300543.344682 87.730436 -0.403531 0.8481 -94502.995326 -94502.995326 0.000000 -761000.145339 383932.739258 -17986.365167 300477.795256 87.731693 -0.403587 0.8489 -94502.999337 -94502.999337 0.000000 -760946.643156 383906.115574 -17986.340878 300450.887249 87.731461 -0.403232 0.8484 -94503.002051 -94503.002051 0.000000 -760943.217213 383904.397812 -17986.245927 300449.083042 87.729757 -0.403033 0.8480 -94503.004219 -94503.004219 0.000000 -760874.785286 383870.026913 -17986.161366 300414.936561 87.728102 -0.403519 0.8493 -94503.005840 -94503.005840 0.000000 -760785.931406 383825.709416 -17986.038588 300370.275270 87.727097 -0.403367 0.8492 -94503.007545 -94503.007545 0.000000 -760764.073759 383814.682233 -17986.098252 300359.502964 87.726761 -0.403564 0.8491 -94503.008610 -94503.008610 0.000000 -760784.951564 383824.970606 -17986.169733 300370.162734 87.727125 -0.403717 0.8491 -94503.009562 -94503.009562 0.000000 -760754.478700 383809.634093 -17986.194133 300355.048349 87.727796 -0.403678 0.8491 -94503.010521 -94503.010521 0.000000 -760704.416549 383784.571037 -17986.266749 300330.118996 87.728529 -0.403592 0.8495 -94503.011466 -94503.011466 0.000000 -760723.608601 383794.265117 -17986.303867 300339.653283 87.728665 -0.403715 0.8491 -94503.011981 -94503.011981 0.000000 -760705.608526 383785.210036 -17986.308416 300330.712815 87.728408 -0.403913 0.8490 -94503.012376 -94503.012376 0.000000 -760671.702640 383768.346016 -17986.257474 300313.619919 87.727803 -0.403774 0.8486 -94503.012878 -94503.012878 0.000000 -760644.701704 383754.758416 -17986.262874 300300.212528 87.727350 -0.404261 0.8486 -94503.013509 -94503.013509 0.000000 -760594.040961 383729.480787 -17986.249520 300274.816927 87.726349 -0.404596 0.8478 -94503.013865 -94503.013865 0.000000 -760544.082948 383704.387686 -17986.167209 300249.869828 87.725625 -0.404467 0.8474 -94503.014170 -94503.014171 0.000000 -760519.533819 383692.056976 -17986.139196 300237.623642 87.725267 -0.404566 0.8476 -94503.014572 -94503.014572 0.000000 -760505.968410 383685.381764 -17986.116432 300230.710804 87.724947 -0.404497 7.106464 38.554863 11.715006 90.0 90.0 90.0 3254.0632000000032 0.8477 -94503.015046 -94503.015046 0.000000 -760470.441518 383667.657528 -17986.124265 300212.915487 87.724999 -0.404500 0.14393041924813965 0.008561777350773582