vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 17:12:17 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36 17 0.099 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 40 2.37 23 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.605 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.364 0.593 0.518- 11 1.63 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.113 0.596 0.742- 63 1.00 17 1.65 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.594 0.743- 42 1.62 37 1.65 57 0.833 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.015 0.622 0.740- 48 1.00 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.04 74 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69 75 0.807 0.672 0.722- 42 1.61 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.537- 11 1.62 79 0.423 0.793 0.666- 80 1.62 80 0.579 0.795 0.565- 79 1.62 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.847854410 0.306663230 0.063448840 0.848055400 0.385042120 0.444767920 0.097707190 0.306691730 0.193180850 0.097980270 0.382944780 0.318085960 0.853418080 0.540705990 0.434922420 0.103324600 0.537199870 0.308889060 0.849443280 0.458087600 0.064825330 0.844283610 0.228858690 0.441968030 0.099155660 0.458223300 0.193130910 0.094317380 0.228207250 0.314221620 0.345295370 0.657203190 0.521104420 0.847763020 0.307315230 0.564267100 0.849063250 0.383041670 0.938978780 0.097880850 0.307399660 0.693068140 0.098953700 0.385318380 0.812104550 0.849642780 0.536903510 0.948653620 0.098576620 0.540765720 0.822357060 0.849752390 0.463900760 0.563158390 0.844232230 0.228112290 0.942723730 0.098662040 0.464137020 0.693269060 0.094252650 0.228868240 0.814988290 0.347663750 0.306617780 0.063481230 0.348319090 0.384940910 0.444493660 0.597746070 0.306561300 0.192980940 0.598415420 0.382790370 0.317777040 0.355586310 0.538958720 0.432939040 0.605286150 0.536909280 0.307265490 0.348698390 0.457884390 0.065587940 0.344437020 0.228778130 0.441924350 0.599693590 0.457965130 0.192377760 0.594373810 0.228106230 0.314041960 0.347970540 0.307242450 0.564242190 0.348478160 0.383026040 0.939239600 0.597865470 0.307411450 0.693282610 0.598733830 0.385226360 0.812628670 0.347186480 0.536552100 0.950084250 0.596655490 0.538896570 0.824657970 0.349055010 0.463484900 0.563914500 0.344093130 0.228061040 0.942810660 0.599549730 0.463621090 0.692635280 0.594159630 0.228862860 0.815116100 0.604513800 0.657904180 0.741141660 0.363707370 0.593254220 0.518023170 0.111397660 0.589547770 0.212989290 0.333467820 0.177642860 0.541575260 0.083266890 0.176553930 0.216015430 0.360947510 0.588575480 0.046100240 0.113487070 0.596083810 0.742276790 0.333219760 0.176437760 0.041086360 0.083457200 0.177862150 0.714960070 0.842827960 0.595703210 0.517453000 0.613531060 0.588853110 0.210617950 0.833403470 0.177780590 0.541766960 0.583425520 0.176418910 0.215923920 0.861848350 0.589188550 0.044381700 0.591697170 0.593881990 0.742833810 0.833456940 0.176511270 0.041057800 0.583391720 0.177882180 0.715027830 0.011692470 0.593037280 0.152676240 0.932690770 0.174519630 0.601938810 0.182265330 0.173101830 0.155844110 0.261385580 0.593144970 0.106032550 0.014672790 0.621591520 0.740468450 0.932365760 0.173165820 0.101357850 0.182796960 0.174536810 0.654869040 0.939864710 0.620862050 0.518150620 0.512446300 0.592835540 0.151519310 0.432681260 0.174373440 0.601786070 0.682356820 0.173019320 0.155674010 0.761955340 0.593229300 0.104713340 0.432238260 0.173024870 0.101265150 0.682743190 0.174608310 0.654920720 0.458063690 0.724755260 0.640065330 0.468788490 0.683956550 0.634056820 0.807340700 0.672226130 0.721605340 0.391024550 0.680145400 0.387872590 0.562160140 0.681137160 0.874690670 0.140109120 0.670672610 0.536954780 0.423215100 0.793471040 0.666444350 0.578556240 0.795450150 0.564518620 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.039484802 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204 number of dos NEDOS = 301 number of ions NIONS = 80 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525 dimension x,y,z NGX = 40 NGY = 126 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108 support grid NGXF= 80 NGYF= 252 NGZF= 108 ions per type = 42 16 15 1 6 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 14.00 19.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 326.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.12E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 26.29 177.42 Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331 Thomas-Fermi vector in A = 1.999610 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 41 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2103.27 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.84785441 0.30666323 0.06344884 0.84805540 0.38504212 0.44476792 0.09770719 0.30669173 0.19318085 0.09798027 0.38294478 0.31808596 0.85341808 0.54070599 0.43492242 0.10332460 0.53719987 0.30888906 0.84944328 0.45808760 0.06482533 0.84428361 0.22885869 0.44196803 0.09915566 0.45822330 0.19313091 0.09431738 0.22820725 0.31422162 0.34529537 0.65720319 0.52110442 0.84776302 0.30731523 0.56426710 0.84906325 0.38304167 0.93897878 0.09788085 0.30739966 0.69306814 0.09895370 0.38531838 0.81210455 0.84964278 0.53690351 0.94865362 0.09857662 0.54076572 0.82235706 0.84975239 0.46390076 0.56315839 0.84423223 0.22811229 0.94272373 0.09866204 0.46413702 0.69326906 0.09425265 0.22886824 0.81498829 0.34766375 0.30661778 0.06348123 0.34831909 0.38494091 0.44449366 0.59774607 0.30656130 0.19298094 0.59841542 0.38279037 0.31777704 0.35558631 0.53895872 0.43293904 0.60528615 0.53690928 0.30726549 0.34869839 0.45788439 0.06558794 0.34443702 0.22877813 0.44192435 0.59969359 0.45796513 0.19237776 0.59437381 0.22810623 0.31404196 0.34797054 0.30724245 0.56424219 0.34847816 0.38302604 0.93923960 0.59786547 0.30741145 0.69328261 0.59873383 0.38522636 0.81262867 0.34718648 0.53655210 0.95008425 0.59665549 0.53889657 0.82465797 0.34905501 0.46348490 0.56391450 0.34409313 0.22806104 0.94281066 0.59954973 0.46362109 0.69263528 0.59415963 0.22886286 0.81511610 0.60451380 0.65790418 0.74114166 0.36370737 0.59325422 0.51802317 0.11139766 0.58954777 0.21298929 0.33346782 0.17764286 0.54157526 0.08326689 0.17655393 0.21601543 0.36094751 0.58857548 0.04610024 0.11348707 0.59608381 0.74227679 0.33321976 0.17643776 0.04108636 0.08345720 0.17786215 0.71496007 0.84282796 0.59570321 0.51745300 0.61353106 0.58885311 0.21061795 0.83340347 0.17778059 0.54176696 0.58342552 0.17641891 0.21592392 0.86184835 0.58918855 0.04438170 0.59169717 0.59388199 0.74283381 0.83345694 0.17651127 0.04105780 0.58339172 0.17788218 0.71502783 0.01169247 0.59303728 0.15267624 0.93269077 0.17451963 0.60193881 0.18226533 0.17310183 0.15584411 0.26138558 0.59314497 0.10603255 0.01467279 0.62159152 0.74046845 0.93236576 0.17316582 0.10135785 0.18279696 0.17453681 0.65486904 0.93986471 0.62086205 0.51815062 0.51244630 0.59283554 0.15151931 0.43268126 0.17437344 0.60178607 0.68235682 0.17301932 0.15567401 0.76195534 0.59322930 0.10471334 0.43223826 0.17302487 0.10126515 0.68274319 0.17460831 0.65492072 0.45806369 0.72475526 0.64006533 0.46878849 0.68395655 0.63405682 0.80734070 0.67222613 0.72160534 0.39102455 0.68014540 0.38787259 0.56216014 0.68113716 0.87469067 0.14010912 0.67067261 0.53695478 0.42321510 0.79347104 0.66644435 0.57855624 0.79545015 0.56451862 position of ions in cartesian coordinates (Angst): 6.49719313 7.76661430 0.68761158 6.49873334 9.75165374 4.82006559 0.74873997 7.76733609 2.09355110 0.75083261 9.69853609 3.44718025 6.53982809 13.69402804 4.71336735 0.79178674 13.60523135 3.34751105 6.50936880 11.60161818 0.70252896 6.46982973 5.79612095 4.78972245 0.75983974 11.60505494 2.09300989 0.72276351 5.77962245 3.40530139 2.64603295 16.64445943 5.64734409 6.49649280 7.78312698 6.11510927 6.50645659 9.70098994 10.17595717 0.75007074 7.78526527 7.51095963 0.75829210 9.75865036 8.80098816 6.51089759 13.59772567 10.28080593 0.75540250 13.69554078 8.91209727 6.51173754 11.74884343 6.10309389 6.46943600 5.77721748 10.21654217 0.75605708 11.75482700 7.51313705 0.72226748 5.79636282 8.83224000 2.66418208 7.76546322 0.68796259 2.66920402 9.74909047 4.81709336 4.58058791 7.76403280 2.09138462 4.58571721 9.69462547 3.44383240 2.72489345 13.64977633 4.69187294 4.63836830 13.59787181 3.32991600 2.67211063 11.59647164 0.71079356 2.63945533 5.79408068 4.78924908 4.59551195 11.59851648 2.08484780 4.55474594 5.77706400 3.40335437 2.66653305 7.78128374 6.11483932 2.67042299 9.70059409 10.17878375 4.58150288 7.78556386 7.51328390 4.58815721 9.75631984 8.80666818 2.66052471 13.58882580 10.29631004 4.57223069 13.64820231 8.93703283 2.67484345 11.73831127 6.11128805 2.63682006 5.77591951 10.21748425 4.59440954 11.74176045 7.50626861 4.55310466 5.79622656 8.83362511 4.63244970 16.66221284 8.03194487 2.78712595 15.02487503 5.61395178 0.85365141 14.93100473 2.30822031 2.55539725 4.49901860 5.86919190 0.63808250 4.47144014 2.34101538 2.76597686 14.90638032 0.49960029 0.86966277 15.09653779 8.04424657 2.55349634 4.46849800 0.44526357 0.63954087 4.50457238 7.74820817 6.45867494 15.08689864 5.60777270 4.70154987 14.91341163 2.28252148 6.38645413 4.50250678 5.87126940 4.47084810 4.46802060 2.34002366 6.60443009 14.92190706 0.48097602 4.53423458 15.04077406 8.05028314 6.38686388 4.47035973 0.44495405 4.47058909 4.50507967 7.74894250 0.08960057 15.01938076 1.65459211 7.14730264 4.41991905 6.52336739 1.39671745 4.38401157 1.68892314 2.00302384 15.02210814 1.14910231 0.11243906 15.74255115 8.02464911 7.14481206 4.38563219 1.09844137 1.40079138 4.42035416 7.09698605 7.20227726 15.72407645 5.61533299 3.92692724 15.01427145 1.64205416 3.31567976 4.41621662 6.52171210 5.22896855 4.38192190 1.68707972 5.83893997 15.02424390 1.13480569 3.31228501 4.38206246 1.09743676 5.23192934 4.42216498 7.09754612 3.51018786 18.35529667 6.93655440 3.59237308 17.32202038 6.87143861 6.18673252 17.02493341 7.82022469 2.99646023 17.22549843 4.20347610 4.30788937 17.25061594 9.47925021 1.07367020 16.98558866 5.81911856 3.24313963 20.09560625 7.22243070 4.43353432 20.14572959 6.11783506 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184 maximum and minimum number of plane-waves per node : 38281 38132 maximum number of plane-waves: 38281 maximum index in each direction: IXMAX= 12 IYMAX= 41 IZMAX= 17 IXMIN= -12 IYMIN= -41 IZMIN= -18 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 50 to avoid them WARNING: aliasing errors must be expected set NGY to 168 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 83 NGZ = 35 (NGX = 80 NGY =252 NGZ =108) gives a total of 72625 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 326.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2355 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088361E+04 (-0.1160622E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -35909.29421481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68615437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00390114 eigenvalues EBANDS = -537.57102086 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.36120283 eV energy without entropy = 2088.35730169 energy(sigma->0) = 2088.35990245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229584E+04 (-0.2142134E+04) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -35909.29421481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68615437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660397 eigenvalues EBANDS = -2767.15762754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.22270102 eV energy without entropy = -141.22930499 energy(sigma->0) = -141.22490234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3206714E+03 (-0.3170656E+03) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -35909.29421481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68615437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00320607 eigenvalues EBANDS = -3087.81917167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.89405519 eV energy without entropy = -461.89084912 energy(sigma->0) = -461.89298650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1344717E+02 (-0.1322305E+02) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -35909.29421481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68615437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00532410 eigenvalues EBANDS = -3101.26421945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.34122100 eV energy without entropy = -475.33589690 energy(sigma->0) = -475.33944630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4803945E+00 (-0.4801126E+00) number of electron 325.9999979 magnetization augmentation part 12.3717588 magnetization Broyden mixing: rms(total) = 0.43512E+01 rms(broyden)= 0.43481E+01 rms(prec ) = 0.45600E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -35909.29421481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.68615437 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00793977 eigenvalues EBANDS = -3101.74199833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.82161554 eV energy without entropy = -475.81367578 energy(sigma->0) = -475.81896895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1713939E+02 (-0.2402873E+02) number of electron 325.9999931 magnetization augmentation part 7.8906461 magnetization Broyden mixing: rms(total) = 0.41051E+01 rms(broyden)= 0.41032E+01 rms(prec ) = 0.44969E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5412 0.5412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36293.05364244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14154264 PAW double counting = 19962.82104288 -19294.50751679 entropy T*S EENTRO = 0.05132885 eigenvalues EBANDS = -2721.46588989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.68223044 eV energy without entropy = -458.73355929 energy(sigma->0) = -458.69934006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.7633038E+01 (-0.4132591E+01) number of electron 326.0000008 magnetization augmentation part 9.5677441 magnetization Broyden mixing: rms(total) = 0.21580E+01 rms(broyden)= 0.21555E+01 rms(prec ) = 0.22953E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7656 1.1614 0.3699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36334.48350290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51883858 PAW double counting = 23617.80470854 -22947.42077446 entropy T*S EENTRO = -0.02292861 eigenvalues EBANDS = -2672.77643786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.04919239 eV energy without entropy = -451.02626379 energy(sigma->0) = -451.04154952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5745890E+01 (-0.1138594E+01) number of electron 325.9999962 magnetization augmentation part 9.0483968 magnetization Broyden mixing: rms(total) = 0.11486E+01 rms(broyden)= 0.11396E+01 rms(prec ) = 0.11674E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 1.3397 0.8976 0.3601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36375.49267170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.30200627 PAW double counting = 29110.17343637 -28440.66705407 entropy T*S EENTRO = -0.03005249 eigenvalues EBANDS = -2629.91987095 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.30330227 eV energy without entropy = -445.27324978 energy(sigma->0) = -445.29328477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.6045177E+00 (-0.5455083E+00) number of electron 325.9999975 magnetization augmentation part 9.2491514 magnetization Broyden mixing: rms(total) = 0.59543E+00 rms(broyden)= 0.59389E+00 rms(prec ) = 0.62228E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 1.8370 0.3586 0.8401 0.8401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36401.79080517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.97231807 PAW double counting = 32037.35431324 -31367.98226392 entropy T*S EENTRO = -0.04509384 eigenvalues EBANDS = -2605.53815728 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.69878458 eV energy without entropy = -444.65369075 energy(sigma->0) = -444.68375330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) : 0.2034021E+00 (-0.1087438E+00) number of electron 325.9999958 magnetization augmentation part 9.0141656 magnetization Broyden mixing: rms(total) = 0.49712E+00 rms(broyden)= 0.49421E+00 rms(prec ) = 0.52055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1340 2.3311 1.3943 0.9864 0.3527 0.6052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36424.11735937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.64864382 PAW double counting = 34198.53576902 -33529.31985581 entropy T*S EENTRO = -0.00055703 eigenvalues EBANDS = -2585.57292746 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49538251 eV energy without entropy = -444.49482548 energy(sigma->0) = -444.49519683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1619110E+00 (-0.3787596E+00) number of electron 325.9999997 magnetization augmentation part 9.5665374 magnetization Broyden mixing: rms(total) = 0.97664E+00 rms(broyden)= 0.96795E+00 rms(prec ) = 0.10795E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 2.3017 1.0341 1.0341 0.6493 0.3961 0.3292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.17408281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94483498 PAW double counting = 35070.51778608 -34401.01947131 entropy T*S EENTRO = -0.04509613 eigenvalues EBANDS = -2569.21216866 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65729356 eV energy without entropy = -444.61219743 energy(sigma->0) = -444.64226151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.3283886E+00 (-0.4174266E+00) number of electron 325.9999960 magnetization augmentation part 9.0177583 magnetization Broyden mixing: rms(total) = 0.31277E+00 rms(broyden)= 0.29424E+00 rms(prec ) = 0.31747E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 2.3200 1.6354 0.7934 0.7934 0.7357 0.3662 0.2748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36437.87320565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17280113 PAW double counting = 35174.52165702 -34505.13793667 entropy T*S EENTRO = -0.01455855 eigenvalues EBANDS = -2573.32856653 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32890493 eV energy without entropy = -444.31434639 energy(sigma->0) = -444.32405208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.6746485E-01 (-0.1860749E-01) number of electron 325.9999967 magnetization augmentation part 9.1285740 magnetization Broyden mixing: rms(total) = 0.45707E-01 rms(broyden)= 0.45591E-01 rms(prec ) = 0.49755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 2.1424 2.1424 0.9000 0.9000 0.9425 0.6614 0.3645 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36438.40091348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10874871 PAW double counting = 35049.42551055 -34379.88593783 entropy T*S EENTRO = -0.02188370 eigenvalues EBANDS = -2572.95279833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39636978 eV energy without entropy = -444.37448608 energy(sigma->0) = -444.38907522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2598357E-02 (-0.2164508E-02) number of electron 325.9999968 magnetization augmentation part 9.1561973 magnetization Broyden mixing: rms(total) = 0.27577E-01 rms(broyden)= 0.27395E-01 rms(prec ) = 0.32412E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 2.4622 1.8938 1.0288 1.0288 1.0421 0.7397 0.7397 0.3654 0.2738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36438.66551897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12719415 PAW double counting = 34971.22545486 -34301.63668796 entropy T*S EENTRO = -0.01850487 eigenvalues EBANDS = -2572.76180967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39896814 eV energy without entropy = -444.38046327 energy(sigma->0) = -444.39279985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5195377E-02 (-0.8609983E-03) number of electron 325.9999969 magnetization augmentation part 9.1668206 magnetization Broyden mixing: rms(total) = 0.60456E-01 rms(broyden)= 0.60320E-01 rms(prec ) = 0.67375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.4887 2.4887 1.3740 1.0342 0.9056 0.9056 0.6718 0.6718 0.3653 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36440.27572315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22191539 PAW double counting = 34968.37642511 -34298.78898110 entropy T*S EENTRO = -0.02005303 eigenvalues EBANDS = -2571.24865105 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40416351 eV energy without entropy = -444.38411048 energy(sigma->0) = -444.39747917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.8839151E-03 (-0.1897462E-03) number of electron 325.9999968 magnetization augmentation part 9.1471224 magnetization Broyden mixing: rms(total) = 0.16611E-01 rms(broyden)= 0.16100E-01 rms(prec ) = 0.18836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 2.7952 2.5131 1.4633 0.9774 0.9774 0.9689 0.8107 0.8107 0.6512 0.3652 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36440.57366507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24697734 PAW double counting = 34928.87937796 -34259.29002745 entropy T*S EENTRO = -0.01927649 eigenvalues EBANDS = -2570.97757019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40327960 eV energy without entropy = -444.38400311 energy(sigma->0) = -444.39685410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2867568E-02 (-0.1146640E-03) number of electron 325.9999967 magnetization augmentation part 9.1393204 magnetization Broyden mixing: rms(total) = 0.10135E-01 rms(broyden)= 0.97224E-02 rms(prec ) = 0.11290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 2.8997 2.5406 1.6165 1.1134 1.1134 0.8999 0.8999 0.8717 0.6884 0.6884 0.3653 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36440.91717834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27117900 PAW double counting = 34917.46584436 -34247.87519966 entropy T*S EENTRO = -0.02084666 eigenvalues EBANDS = -2570.66085018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40614717 eV energy without entropy = -444.38530051 energy(sigma->0) = -444.39919828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1874214E-02 (-0.4438963E-04) number of electron 325.9999967 magnetization augmentation part 9.1405025 magnetization Broyden mixing: rms(total) = 0.57507E-02 rms(broyden)= 0.57432E-02 rms(prec ) = 0.68664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 3.1516 2.3566 2.1448 1.1203 1.1203 0.9461 0.9461 0.9987 0.9987 0.7272 0.6683 0.3653 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36441.30979839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28088753 PAW double counting = 34912.40767967 -34242.81813252 entropy T*S EENTRO = -0.02073692 eigenvalues EBANDS = -2570.27882507 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40802138 eV energy without entropy = -444.38728447 energy(sigma->0) = -444.40110908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1811686E-02 (-0.2149771E-04) number of electron 325.9999967 magnetization augmentation part 9.1398169 magnetization Broyden mixing: rms(total) = 0.71545E-02 rms(broyden)= 0.71448E-02 rms(prec ) = 0.79618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2446 3.1991 2.5168 2.3728 1.3768 1.1332 1.1332 0.9028 0.9028 1.0006 0.7917 0.7917 0.6644 0.3653 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36441.64638635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29123906 PAW double counting = 34916.08939803 -34246.50159153 entropy T*S EENTRO = -0.02106263 eigenvalues EBANDS = -2569.95233397 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40983307 eV energy without entropy = -444.38877044 energy(sigma->0) = -444.40281219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1439437E-02 (-0.1861876E-04) number of electron 325.9999967 magnetization augmentation part 9.1413941 magnetization Broyden mixing: rms(total) = 0.37368E-02 rms(broyden)= 0.37294E-02 rms(prec ) = 0.41795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 3.5488 2.4496 2.2573 1.4554 1.4554 0.2735 0.3653 1.1022 1.1022 0.9263 0.9263 0.9148 0.9148 0.7363 0.6663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36441.87298047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28954495 PAW double counting = 34916.79056144 -34247.20438731 entropy T*S EENTRO = -0.02082673 eigenvalues EBANDS = -2569.72408871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41127250 eV energy without entropy = -444.39044578 energy(sigma->0) = -444.40433026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.7324565E-03 (-0.1231747E-04) number of electron 325.9999967 magnetization augmentation part 9.1432708 magnetization Broyden mixing: rms(total) = 0.19583E-02 rms(broyden)= 0.19231E-02 rms(prec ) = 0.21819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 3.6061 2.3065 2.3065 2.2899 1.9937 1.1188 1.1188 1.1805 0.9495 0.9495 0.2735 0.3653 0.8622 0.8622 0.7415 0.6701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.05809958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29009307 PAW double counting = 34918.75392123 -34249.16817445 entropy T*S EENTRO = -0.02045944 eigenvalues EBANDS = -2569.54019011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41200496 eV energy without entropy = -444.39154552 energy(sigma->0) = -444.40518515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.4306873E-03 (-0.9413690E-05) number of electron 325.9999968 magnetization augmentation part 9.1439398 magnetization Broyden mixing: rms(total) = 0.32295E-02 rms(broyden)= 0.32173E-02 rms(prec ) = 0.35806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4214 5.5328 2.7669 2.4818 1.4812 1.4812 1.0764 1.0764 1.2330 1.2330 0.2735 0.3653 0.9296 0.9296 1.0404 0.8286 0.7674 0.6674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.22276485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29127214 PAW double counting = 34922.64579550 -34253.05962772 entropy T*S EENTRO = -0.02023658 eigenvalues EBANDS = -2569.37777845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41243565 eV energy without entropy = -444.39219907 energy(sigma->0) = -444.40569012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1736 total energy-change (2. order) :-0.1626727E-03 (-0.4741402E-05) number of electron 325.9999968 magnetization augmentation part 9.1436418 magnetization Broyden mixing: rms(total) = 0.24628E-02 rms(broyden)= 0.24615E-02 rms(prec ) = 0.27005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 5.7477 2.7292 2.5309 1.5820 1.5820 1.3179 1.3179 1.1116 1.1116 0.2735 0.3653 0.9329 0.9329 0.8889 0.8889 0.8745 0.7504 0.6679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.26021029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29147642 PAW double counting = 34921.94653447 -34252.36000050 entropy T*S EENTRO = -0.02034322 eigenvalues EBANDS = -2569.34095952 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41259832 eV energy without entropy = -444.39225510 energy(sigma->0) = -444.40581725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.5078741E-04 (-0.1472770E-05) number of electron 325.9999967 magnetization augmentation part 9.1431948 magnetization Broyden mixing: rms(total) = 0.92546E-03 rms(broyden)= 0.91396E-03 rms(prec ) = 0.10130E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 6.2127 2.9282 2.4264 1.9923 1.4153 1.4153 1.1882 1.1882 1.1509 1.1509 0.2735 0.3653 0.9374 0.9374 1.0208 0.8515 0.8515 0.6681 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.25555877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29127987 PAW double counting = 34921.45835673 -34251.87203141 entropy T*S EENTRO = -0.02047742 eigenvalues EBANDS = -2569.34512242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41264911 eV energy without entropy = -444.39217169 energy(sigma->0) = -444.40582330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.6625474E-04 (-0.9780855E-06) number of electron 325.9999967 magnetization augmentation part 9.1430833 magnetization Broyden mixing: rms(total) = 0.59441E-03 rms(broyden)= 0.59145E-03 rms(prec ) = 0.65414E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 6.7105 3.0552 2.5443 1.8373 1.8373 1.6779 1.1003 1.1003 1.2204 1.2204 0.2735 0.3653 0.9418 0.9418 0.9723 0.9723 0.8830 0.8830 0.6680 0.7495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.26715284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29069162 PAW double counting = 34921.71295682 -34252.12643922 entropy T*S EENTRO = -0.02050590 eigenvalues EBANDS = -2569.33317015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41271536 eV energy without entropy = -444.39220947 energy(sigma->0) = -444.40588006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.4361531E-04 (-0.3782438E-06) number of electron 325.9999967 magnetization augmentation part 9.1428820 magnetization Broyden mixing: rms(total) = 0.29080E-03 rms(broyden)= 0.28509E-03 rms(prec ) = 0.31042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5083 6.9998 3.3917 2.4614 2.3453 1.4509 1.4509 1.1139 1.1139 1.4797 1.0668 1.0668 0.2735 0.3653 0.9379 0.9379 1.0458 1.0458 0.6680 0.8557 0.8557 0.7477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.28086678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29090271 PAW double counting = 34922.09534228 -34252.50879698 entropy T*S EENTRO = -0.02055134 eigenvalues EBANDS = -2569.31969319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41275898 eV energy without entropy = -444.39220764 energy(sigma->0) = -444.40590853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1669095E-04 (-0.1082914E-06) number of electron 325.9999967 magnetization augmentation part 9.1428859 magnetization Broyden mixing: rms(total) = 0.16132E-03 rms(broyden)= 0.16119E-03 rms(prec ) = 0.17897E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 7.1122 3.3135 2.5186 2.5186 1.5976 1.5976 1.1923 1.1923 1.1880 1.1880 0.2735 0.3653 1.1899 1.1899 0.9383 0.9383 0.9705 0.9705 0.6680 0.7491 0.8671 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.28953438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29091868 PAW double counting = 34922.17571681 -34252.58909066 entropy T*S EENTRO = -0.02054380 eigenvalues EBANDS = -2569.31114664 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41277567 eV energy without entropy = -444.39223187 energy(sigma->0) = -444.40592774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.9681651E-05 (-0.2014642E-06) number of electron 325.9999967 magnetization augmentation part 9.1428859 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21725.44903010 -Hartree energ DENC = -36442.29376768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29089151 PAW double counting = 34921.90736090 -34252.32066898 entropy T*S EENTRO = -0.02052229 eigenvalues EBANDS = -2569.30698313 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41278535 eV energy without entropy = -444.39226307 energy(sigma->0) = -444.40594459 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -89.5760 2 -89.6253 3 -89.5770 4 -89.5897 5 -89.7189 6 -89.7404 7 -89.4529 8 -89.9207 9 -89.4577 10 -89.9133 11 -90.5467 12 -89.5500 13 -89.5906 14 -89.5513 15 -89.6293 16 -89.7173 17 -89.7105 18 -89.5644 19 -89.9116 20 -89.5660 21 -89.9207 22 -89.5741 23 -89.6331 24 -89.5751 25 -89.5890 26 -89.8666 27 -89.6927 28 -89.4310 29 -89.9225 30 -89.4372 31 -89.9124 32 -89.5530 33 -89.5894 34 -89.5542 35 -89.6361 36 -89.6717 37 -89.8514 38 -89.5945 39 -89.9118 40 -89.5939 41 -89.9208 42 -90.5400 43 -76.5622 44 -76.5893 45 -76.7149 46 -76.7199 47 -76.5215 48 -76.3525 49 -76.7199 50 -76.7159 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3.34751 -0.021303 -0.020033 -0.010587 6.50937 11.60162 0.70253 0.011756 0.012205 -0.007800 6.46983 5.79612 4.78972 0.000976 0.000179 -0.000201 0.75984 11.60505 2.09301 -0.007433 -0.002021 0.003171 0.72276 5.77962 3.40530 0.000212 0.000539 0.002207 2.64603 16.64446 5.64734 0.034562 -0.025895 0.071332 6.49649 7.78313 6.11511 0.000751 0.002415 -0.004422 6.50646 9.70099 10.17596 0.001820 0.012102 0.006402 0.75007 7.78527 7.51096 0.004328 0.007495 0.008302 0.75829 9.75865 8.80099 -0.000396 0.001893 -0.012256 6.51090 13.59773 10.28081 0.005878 -0.023811 0.001796 0.75540 13.69554 8.91210 0.006827 -0.195800 0.115979 6.51174 11.74884 6.10309 -0.000364 -0.002877 -0.013047 6.46944 5.77722 10.21654 0.000697 0.000251 -0.001603 0.75606 11.75483 7.51314 -0.002272 -0.011956 0.011957 0.72227 5.79636 8.83224 0.000650 0.002629 -0.002999 2.66418 7.76546 0.68796 0.000458 0.000367 -0.003503 2.66920 9.74909 4.81709 -0.000668 -0.001049 0.004329 4.58059 7.76403 2.09138 0.000611 0.004665 0.007856 4.58572 9.69463 3.44383 -0.001031 0.011049 -0.004672 2.72489 13.64978 4.69187 -0.004437 0.045106 0.032803 4.63837 13.59787 3.32992 0.016396 -0.011120 -0.007443 2.67211 11.59647 0.71079 0.000137 -0.002214 0.002708 2.63946 5.79408 4.78925 0.002297 0.003974 0.001752 4.59551 11.59852 2.08485 0.011351 -0.003022 -0.009370 4.55475 5.77706 3.40335 0.000348 0.000313 -0.000804 2.66653 7.78128 6.11484 -0.000773 0.005087 -0.005982 2.67042 9.70059 10.17878 -0.001689 0.001279 0.005642 4.58150 7.78556 7.51328 0.001690 0.000418 0.005119 4.58816 9.75632 8.80667 0.000695 -0.006451 -0.004764 2.66052 13.58883 10.29631 0.006906 -0.033757 -0.008041 4.57223 13.64820 8.93703 0.014482 -0.062153 0.029217 2.67484 11.73831 6.11129 -0.002992 -0.031635 -0.007753 2.63682 5.77592 10.21748 0.000835 0.001442 -0.000607 4.59441 11.74176 7.50627 -0.000530 -0.008014 0.014386 4.55310 5.79623 8.83363 0.000243 0.001193 -0.002363 4.63245 16.66221 8.03194 -0.252754 0.015401 -0.085985 2.78713 15.02488 5.61395 -0.040892 -0.048273 -0.028688 0.85365 14.93100 2.30822 0.010973 0.008011 0.008060 2.55540 4.49902 5.86919 0.000123 0.002439 -0.002777 0.63808 4.47144 2.34102 -0.000803 0.000308 0.002617 2.76598 14.90638 0.49960 0.010509 0.019221 0.004158 0.86966 15.09654 8.04425 -0.620636 0.667098 -0.108053 2.55350 4.46850 0.44526 -0.000400 -0.001119 -0.002224 0.63954 4.50457 7.74821 0.000604 -0.000692 0.002307 6.45867 15.08690 5.60777 0.005302 0.043789 0.026740 4.70155 14.91341 2.28252 0.014196 0.005321 0.011836 6.38645 4.50251 5.87127 -0.000513 -0.000892 -0.003042 4.47085 4.46802 2.34002 -0.000863 0.000163 0.002602 6.60443 14.92191 0.48098 0.008826 0.027519 0.000788 4.53423 15.04077 8.05028 0.015027 0.012084 -0.012176 6.38686 4.47036 0.44495 -0.001361 -0.001140 -0.002693 4.47059 4.50508 7.74894 0.000174 0.000041 0.003177 0.08960 15.01938 1.65459 -0.011580 0.003134 -0.004119 7.14730 4.41992 6.52337 0.004244 -0.001508 0.001071 1.39672 4.38401 1.68892 0.004659 -0.001098 -0.003383 2.00302 15.02211 1.14910 -0.013547 0.008173 0.016004 0.11244 15.74255 8.02465 0.555564 -0.465441 0.007045 7.14481 4.38563 1.09844 0.004325 -0.001150 0.001735 1.40079 4.42035 7.09699 0.003191 -0.001114 -0.001278 7.20228 15.72408 5.61533 -0.011292 0.002308 -0.014408 3.92693 15.01427 1.64205 -0.013257 0.005976 -0.004203 3.31568 4.41622 6.52171 0.004238 0.000420 0.001329 5.22897 4.38192 1.68708 0.003640 -0.000250 -0.001484 5.83894 15.02424 1.13481 -0.010074 0.000882 0.002046 3.31229 4.38206 1.09744 0.004198 -0.000506 0.002180 5.23193 4.42216 7.09755 0.004065 -0.001605 -0.001754 3.51019 18.35530 6.93655 -0.014224 0.100111 0.023133 3.59237 17.32202 6.87144 0.036230 -0.132834 0.024565 6.18673 17.02493 7.82022 0.152890 0.007362 -0.034969 2.99646 17.22550 4.20348 0.012864 0.030800 -0.038378 4.30789 17.25062 9.47925 0.002009 -0.002136 0.061196 1.07367 16.98559 5.81912 0.014120 -0.029465 -0.032558 3.24314 20.09561 7.22243 0.022382 0.012074 -0.023798 4.43353 20.14573 6.11784 0.012059 0.068347 -0.002312 ----------------------------------------------------------------------------------- total drift: -0.036703 -0.032042 -0.021574 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4127853515 eV energy without entropy= -444.3922630664 energy(sigma->0) = -444.40594459 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.716 5 0.705 0.926 0.163 1.794 6 0.709 0.928 0.151 1.788 7 0.725 0.938 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.955 0.484 2.067 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.929 0.151 1.789 17 0.705 0.928 0.165 1.799 18 0.725 0.919 0.056 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.716 26 0.704 0.918 0.164 1.787 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.931 0.152 1.793 37 0.704 0.920 0.166 1.790 38 0.724 0.921 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.957 0.488 2.073 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.246 2.933 0.010 4.188 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.941 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.235 2.978 0.005 4.219 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.142 0.005 0.000 0.148 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.004 0.000 0.150 74 0.959 2.264 0.008 3.231 75 1.472 3.755 0.005 5.232 76 1.474 3.751 0.006 5.230 77 1.474 3.751 0.006 5.231 78 1.472 3.754 0.005 5.231 79 1.503 3.556 0.004 5.063 80 1.505 3.544 0.004 5.053 -------------------------------------------------- tot 61.82 110.40 5.01 177.23 total amount of memory used by VASP MPI-rank0 810224. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9209. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 761.541 User time (sec): 759.737 System time (sec): 1.804 Elapsed time (sec): 761.621 Maximum memory used (kb): 1575536. Average memory used (kb): N/A Minor page faults: 176834 Major page faults: 0 Voluntary context switches: 7763