QuantumEspresso 6.8 2023-04-30T21:19:46.000 PWSCF W S S W S S W S S W S S W S S W S S W S S W S S W S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W.ONCV.FR.v4.upf S.ONCV.FR.v4.upf calculation scf nstep 100 etot_conv_thr 1.d-5 forc_conv_thr 1.d-4 restart_mode restart prefix Vs_neg_7x7 pseudo_dir /m100/home/userexternal/mbianchi/pseudoterminatore/ outdir ./tmp/ wf_collect true max_seconds 28000 ibrav 4 celldm(1) 41.9383306 celldm(3) 0.857 nat 146 ntyp 2 ecutwfc 75.0 occupations smearing diagonalization david conv_thr 1.0d-8 ion_dynamics bfgs W S 183.85 32.065 W.ONCV.FR.v4.upf S.ONCV.FR.v4.upf W S W S S W S S W S S W S S W S S W S S W S S W S S W S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S W S S { 22.19291 22.192902340956895 19.019324 90.0 90.0 120.0 12118.46500000001 AuxInfo=1/0/N:2;3;5;6;8;9;11;12;14;15;17;18;20;21;23;24;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;49;50;52;53;55;56;58;59;61;62;64;65;67;68;70;71;73;74;76;77;79;80;82;83;85;86;88;89;91;92;94;95;97;98;100;101;103;104;106;107;109;110;112;113;115;116;118;119;121;122;124;125;127;128;130;131;133;134;136;137;139;140;142;143;145;146;1;4;7;10;13;16;19;22;25;27;30;33;36;39;42;45;48;51;54;57;60;63;66;69;72;75;78;81;84;87;90;93;96;99;102;105;108;111;114;117;120;123;126;129;132;135;138;141;144/rA:146WS3S3WS3S3WS3S3WS3S3WS3S3WS3S3WSSWS3S3WS3WS3S3WS3S3WS3S3WS3S3WSSWS3S3WS3S3WS3S3WS3S3WS3S3WS3S3WSSWS3S3WS3S3WS3S3WS3S3WS3S3WS3S3WSSWS3S3WS3S3WS3S3WS3S3WS3S3WS3S3WSSWS3S3WS3S3WS3S3WS3S3WS3S3WS3S3WSSWS1S1WS1S1WS1S1WS1S1WS1S1WS1S1WS1S1/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s13;;s16;s16;;s19;s19;s2s3;s22;s22;s2s3s5s6;s25;s5s6s8s9;s27;s27;s8s9s11s12;s30;s30;s11s12s14s15;s33;s33;s14s15s17s18;s36;s36;s17s18s20s21;s39;s39;s23s24;s42;s42;s23s24s26;s45;s45;s25s26s28s29;s48;s48;s28s29s31s32;s51;s51;s31s32s34s35;s54;s54;s34s35s37s38;s57;s57;s37s38s40s41;s60;s60;s43s44;s63;s63;s43s44s46s47;s66;s66;s46s47s49s50;s69;s69;s49s50s52s53;s72;s72;s52s53s55s56;s75;s75;s55s56s58s59;s78;s78;s58s59s61s62;s81;s81;s64s65;s84;s84;s64s65s67s68;s87;s87;s67s68s70s71;s90;s90;s70s71s73s74;s93;s93;s73s74s76s77;s96;s96;s76s77s79s80;s99;s99;s79s80s82s83;s102;s102;s85s86;s105;s105;s85s86s88s89;s108;s108;s88s89s91s92;s111;s111;s91s92s94s95;s114;s114;s94s95s97s98;s117;s117;s97s98s100s101;s120;s120;s100s101s103s104;s123;s123;s106s107;s126;s126;s106s107s109s110;s129;s129;s109s110s112s113;s132;s132;s112s113s115s116;s135;s135;s115s116s118s119;s138;s138;s118s119s121s122;s141;s141;s121s122s124s125;s144;s144;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; bravais-lattice index 4 lattice parameter (alat) 22.192909594 unit-cell volume 28969.986458606 number of atoms/cell 146 number of atomic types 2 number of electrons 1269.00 number of Kohn-Sham states 762 kinetic-energy cutoff 1020.42735495 charge density cutoff 4081.7094198 scf convergence threshold 1.0E-08 mixing beta 0.7000 number of iterations used 8 plain mixing Exchange-correlation VDW-DF2-B86R 22.192910 0.000000 0.000000 -11.096455 19.219615 0.000000 0.000000 0.000000 19.019324 W S 14.00 6.00 183.85000 32.06500 W S 1.00 1.00 1 W W.ONCV.FR.v4.upf 75b1d432d85d028982bb81b068264ebf Norm-conserving + core correction 14.0 1396 8 1 2 3 4 5 6 7 8 0 0 1 1 2 2 3 3 2 S S.ONCV.FR.v4.upf a7319d53700e7dada26ada44d0048388 Norm-conserving + core correction 6.0 1146 6 1 2 3 4 5 6 0 0 1 1 2 2 0.0000000 0.0000000 0.0000000 1.0000000 { 1 1 0.0000 0.0000 0.0000 -73.9902 -73.9833 -73.9798 -73.9794 -73.9778 -73.9770 -73.9751 -73.9741 -73.9729 -73.9716 -73.9710 -73.9709 -73.9681 -73.9678 -73.9659 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