QuantumEspresso 6.8 2023-03-11T10:19:10.000 PWSCF W S S W S S W S S W S S W S S W S S W S S W S 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 N N 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 N N W.ONCV.FR.v4.upf S.ONCV.FR.v4.upf N.ONCV.FR.v4.upf W.ONCV.FR.v4.upf S.ONCV.FR.v4.upf N.ONCV.FR.v4.upf calculation relax nstep 80 etot_conv_thr 1.d-5 forc_conv_thr 1.d-4 restart_mode restart prefix N2_Vs_neg_6x6 pseudo_dir /m100/home/userexternal/mbianchi/pseudoterminatore/ outdir ./tmp/ wf_collect true max_seconds 28000 ibrav 4 celldm(1) 35.947140 celldm(3) 1 nat 109 ntyp 3 ecutwfc 75.0 occupations smearing diagonalization david conv_thr 1.0d-8 ion_dynamics bfgs W S N 183.85 32.065 14.0067 W.ONCV.FR.v4.upf S.ONCV.FR.v4.upf N.ONCV.FR.v4.upf W S N 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 N N { 19.022486 19.022479834649584 19.022486 90.0 90.0 120.0 8922.868399999994 AuxInfo=1/0/N:108,109;2;3;5;6;8;9;11;12;14;15;17;18;20;21;23;25;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;1;4;7;10;13;16;19;22;24;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/E:(1,2);;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/CRV:1.1,2.1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rA:109WS3S3WS3S3WS3S3WS3S3WS3S3WSSWS3S3WS3WS3S3WS3S3WS3S3WSSWS3S3WS3S3WS3S3WS3S3WS3S3WSSWS3S3WS3S3WS3S3WS3S3WS3S3WSSWS3S3WS3S3WS3S3WS3S3WS3S3WSSWS1S1WS1S1WS1S1WS1S1WS1S1WS1S1N1N1/rB:s1;s1;;s4;s4;;s7;s7;;s10;s10;;s13;s13;;s16;s16;s2s3;s19;s19;s2s3s5s6;s22;s5s6s8s9;s24;s24;s8s9s11s12;s27;s27;s11s12s14s15;s30;s30;s14s15s17s18;s33;s33;s20s21;s36;s36;s20s21s23;s39;s39;s23s25s26;s42;s42;s25s26s28s29;s45;s45;s28s29s31s32;s48;s48;s31s32s34s35;s51;s51;s37s38;s54;s54;s37s38s40s41;s57;s57;s40s41s43s44;s60;s60;s43s44s46s47;s63;s63;s46s47s49s50;s66;s66;s49s50s52s53;s69;s69;s55s56;s72;s72;s55s56s58s59;s75;s75;s58s59s61s62;s78;s78;s61s62s64s65;s81;s81;s64s65s67s68;s84;s84;s67s68s70s71;s87;s87;s73s74;s90;s90;s73s74s76s77;s93;s93;s76s77s79s80;s96;s96;s79s80s82s83;s99;s99;s82s83s85s86;s102;s102;s85s86s88s89;s105;s105;;s108;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; bravais-lattice index 4 lattice parameter (alat) 19.022486378 unit-cell volume 21287.618719096 number of atoms/cell 109 number of atomic types 3 number of electrons 941.00 number of Kohn-Sham states 565 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 energy convergence thresh. 1.0E-05 force convergence thresh. 1.0E-04 Exchange-correlation VDW-DF2-B86R 19.022486 0.000000 0.000000 -9.511243 16.473949 0.000000 0.000000 0.000000 19.022486 W S N 14.00 6.00 5.00 183.85000 32.06500 14.00670 W S N 1.00 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 3 N N.ONCV.FR.v4.upf ff7f9f91e4136e6855b4906c31c1cc72 Norm-conserving + core correction 5.0 1058 4 1 2 3 4 0 0 1 1 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 3 N N.ONCV.FR.v4.upf ff7f9f91e4136e6855b4906c31c1cc72 Norm-conserving + core correction 5.0 1058 4 1 2 3 4 0 0 1 1 0.0000000 0.0000000 0.0000000 1.0000000 { 19.102019467739435 0.01051581662602521 211.03282215844413 0.007250514152907357 15.203454003181482 0.009050287169586488 1.8173593701563957 0.006967692678857778 0.9161873096620594 0.011492836263651024 0.34416802287524073 0.00534789696384656 1.1789284590541171 0.0044480104555069955 1.85530886976523 0.004293744196934499 2.2093242221460154 0.004242322110743666 2.3640532794942297 0.003368146645499517 2.083648643495621 0.007456202497670686 1.0147634488898851 0.004859387145033654 0.44793779280834034 0.006633449118617368 0.5776242941816194 0.006710582247903617 0.5395976614434989 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8.998865083395655E-4 0.06821139733213907 4.88509818812907E-4 0.06355769853186874 7.456202497670686E-4 0.047488296597233644 5.656429480991555E-4 0.03535268425619722 5.399319050037393E-4 0.04972515734653485 8.741754652441493E-4 0.06319774392853292 9.77019637625814E-4 0.06533176050545246 5.399319050037393E-4 0.051936307052740646 6.941981635762363E-4 0.0380266327381205 9.513085945303978E-4 0.04689694260603908 7.970423359579009E-4 0.05946964267969757 9.513085945303978E-4 0.05759273653373219 9.77019637625814E-4 0.0472568972093749 0.0011055748531028948 0.044737214986024114 7.199092066716525E-4 0.06705440039284534 0.0012341300685799756 0.08451219865463291 6.170650342899878E-4 0.08037272071627091 8.22753379053317E-4 0.05131924201845065 6.941981635762363E-4 0.03465848609262098 0.00100273068072123 0.03815518795359758 7.199092066716525E-4 0.03720387935906718 8.741754652441493E-4 0.029207744956392757 8.484644221487333E-4 0.02931058912877442 0.0011827079823891432 0.04116337999576127 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