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 14:55:42 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 3 2.36 23 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 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 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- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36 17 0.098 0.541 0.822- 48 1.65 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 2 2.37 20 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 2.37 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 1 2.38 22 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 1.65 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 0.824- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 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- 35 2.37 38 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 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69 43 0.364 0.593 0.518- 11 1.62 26 1.65 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 0.99 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 0.210- 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 1.69 56 0.591 0.594 0.743- 42 1.63 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 0.016 0.622 0.740- 48 0.99 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 0.151- 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 0.470 0.684 0.633- 73 1.04 11 1.69 42 1.69 75 0.808 0.672 0.721- 42 1.62 76 0.392 0.680 0.387- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.141 0.671 0.538- 11 1.62 79 0.423 0.793 0.667- 80 1.62 80 0.578 0.795 0.566- 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) 0.847820480 0.306660580 0.063415210 0.848046920 0.385024860 0.444739810 0.097681640 0.306686450 0.193213940 0.097973130 0.382911990 0.318087000 0.853495570 0.540672850 0.434807680 0.103404990 0.537141690 0.308841230 0.849227910 0.457957020 0.064996730 0.844236590 0.228852510 0.441954650 0.099128100 0.458150940 0.193094360 0.094263730 0.228206230 0.314255170 0.345591430 0.657316710 0.521180980 0.847713250 0.307307710 0.564230750 0.849065660 0.383021730 0.938973910 0.097798090 0.307375870 0.693111860 0.098921470 0.385271030 0.812048030 0.849223050 0.536748570 0.948822850 0.098211010 0.540727910 0.822433000 0.849727120 0.463879350 0.562925550 0.844179700 0.228103890 0.942725740 0.098630800 0.464049310 0.693300510 0.094189070 0.228869940 0.815012200 0.347609250 0.306612550 0.063428210 0.348386140 0.384835200 0.444402420 0.597722020 0.306551570 0.192998890 0.598463570 0.382754880 0.317762010 0.355615380 0.539221700 0.433386490 0.605164410 0.536906100 0.307343900 0.348739280 0.457855710 0.065539490 0.344392270 0.228758420 0.441909680 0.599553970 0.457909160 0.192487300 0.594327930 0.228085060 0.314028770 0.347857600 0.307192080 0.564250060 0.348445980 0.383015130 0.939226900 0.597818750 0.307388670 0.693281060 0.598750490 0.385210960 0.812597130 0.347276090 0.536527050 0.949898540 0.596630620 0.539032670 0.824397200 0.349127310 0.463394610 0.563752080 0.344032980 0.228058390 0.942809730 0.599624340 0.463657740 0.692784540 0.594095940 0.228860550 0.815146700 0.604333070 0.658148930 0.740935960 0.364241290 0.593472910 0.517912100 0.111472440 0.589525070 0.212933610 0.333375840 0.177631850 0.541592330 0.083191650 0.176554630 0.216026810 0.360899500 0.588573990 0.046062600 0.113263240 0.595988490 0.742367760 0.333150090 0.176433480 0.041102100 0.083387300 0.177864110 0.714979480 0.842615130 0.595773270 0.517267610 0.613617780 0.588773360 0.210423210 0.833343680 0.177784790 0.541797640 0.583376220 0.176399220 0.215897930 0.862050100 0.589128670 0.044415790 0.591311890 0.594090060 0.742683100 0.833399610 0.176501930 0.041084320 0.583313910 0.177887510 0.715033250 0.011702060 0.593074330 0.152580440 0.932627610 0.174519480 0.601985730 0.182212120 0.173090140 0.155861140 0.261241370 0.593135070 0.106050050 0.015532190 0.621792620 0.739785880 0.932303700 0.173152850 0.101409880 0.182722210 0.174531790 0.654880650 0.939907920 0.620843780 0.518498380 0.512447060 0.592823060 0.151301930 0.432576110 0.174359560 0.601824200 0.682300300 0.172989770 0.155624000 0.762010750 0.593154170 0.104681490 0.432192420 0.173005490 0.101274330 0.682664040 0.174609880 0.654911990 0.458269410 0.724940950 0.640108200 0.469978850 0.684233410 0.633273180 0.808211740 0.672219500 0.721397950 0.391617050 0.679996440 0.387378860 0.561873370 0.681113020 0.874968290 0.140610810 0.670702300 0.537641100 0.422603170 0.793359420 0.666974570 0.577931660 0.795489670 0.565721270 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) 0.84782048 0.30666058 0.06341521 0.84804692 0.38502486 0.44473981 0.09768164 0.30668645 0.19321394 0.09797313 0.38291199 0.31808700 0.85349557 0.54067285 0.43480768 0.10340499 0.53714169 0.30884123 0.84922791 0.45795702 0.06499673 0.84423659 0.22885251 0.44195465 0.09912810 0.45815094 0.19309436 0.09426373 0.22820623 0.31425517 0.34559143 0.65731671 0.52118098 0.84771325 0.30730771 0.56423075 0.84906566 0.38302173 0.93897391 0.09779809 0.30737587 0.69311186 0.09892147 0.38527103 0.81204803 0.84922305 0.53674857 0.94882285 0.09821101 0.54072791 0.82243300 0.84972712 0.46387935 0.56292555 0.84417970 0.22810389 0.94272574 0.09863080 0.46404931 0.69330051 0.09418907 0.22886994 0.81501220 0.34760925 0.30661255 0.06342821 0.34838614 0.38483520 0.44440242 0.59772202 0.30655157 0.19299889 0.59846357 0.38275488 0.31776201 0.35561538 0.53922170 0.43338649 0.60516441 0.53690610 0.30734390 0.34873928 0.45785571 0.06553949 0.34439227 0.22875842 0.44190968 0.59955397 0.45790916 0.19248730 0.59432793 0.22808506 0.31402877 0.34785760 0.30719208 0.56425006 0.34844598 0.38301513 0.93922690 0.59781875 0.30738867 0.69328106 0.59875049 0.38521096 0.81259713 0.34727609 0.53652705 0.94989854 0.59663062 0.53903267 0.82439720 0.34912731 0.46339461 0.56375208 0.34403298 0.22805839 0.94280973 0.59962434 0.46365774 0.69278454 0.59409594 0.22886055 0.81514670 0.60433307 0.65814893 0.74093596 0.36424129 0.59347291 0.51791210 0.11147244 0.58952507 0.21293361 0.33337584 0.17763185 0.54159233 0.08319165 0.17655463 0.21602681 0.36089950 0.58857399 0.04606260 0.11326324 0.59598849 0.74236776 0.33315009 0.17643348 0.04110210 0.08338730 0.17786411 0.71497948 0.84261513 0.59577327 0.51726761 0.61361778 0.58877336 0.21042321 0.83334368 0.17778479 0.54179764 0.58337622 0.17639922 0.21589793 0.86205010 0.58912867 0.04441579 0.59131189 0.59409006 0.74268310 0.83339961 0.17650193 0.04108432 0.58331391 0.17788751 0.71503325 0.01170206 0.59307433 0.15258044 0.93262761 0.17451948 0.60198573 0.18221212 0.17309014 0.15586114 0.26124137 0.59313507 0.10605005 0.01553219 0.62179262 0.73978588 0.93230370 0.17315285 0.10140988 0.18272221 0.17453179 0.65488065 0.93990792 0.62084378 0.51849838 0.51244706 0.59282306 0.15130193 0.43257611 0.17435956 0.60182420 0.68230030 0.17298977 0.15562400 0.76201075 0.59315417 0.10468149 0.43219242 0.17300549 0.10127433 0.68266404 0.17460988 0.65491199 0.45826941 0.72494095 0.64010820 0.46997885 0.68423341 0.63327318 0.80821174 0.67221950 0.72139795 0.39161705 0.67999644 0.38737886 0.56187337 0.68111302 0.87496829 0.14061081 0.67070230 0.53764110 0.42260317 0.79335942 0.66697457 0.57793166 0.79548967 0.56572127 position of ions in cartesian coordinates (Angst): 6.49693312 7.76654718 0.68724712 6.49866835 9.75121661 4.81976095 0.74854418 7.76720237 2.09390970 0.75077789 9.69770564 3.44719152 6.54042190 13.69318873 4.71212388 0.79240278 13.60375787 3.34699271 6.50771840 11.59831108 0.70438646 6.46946941 5.79596444 4.78957745 0.75962854 11.60322234 2.09261378 0.72235239 5.77959662 3.40566498 2.64830169 16.64733446 5.64817379 6.49611141 7.78293653 6.11471534 6.50647506 9.70048494 10.17590440 0.74943654 7.78466276 7.51143344 0.75804512 9.75745116 8.80037563 6.50768115 13.59380163 10.28263992 0.75260079 13.69458319 8.91292025 6.51154389 11.74830119 6.10057055 6.46903346 5.77700474 10.21656395 0.75581768 11.75260563 7.51347789 0.72178026 5.79640587 8.83249911 2.66376444 7.76533076 0.68738800 2.66971783 9.74641324 4.81610457 4.58040361 7.76378637 2.09157915 4.58608618 9.69372664 3.44366952 2.72511622 13.65643662 4.69672207 4.63743539 13.59779127 3.33076575 2.67242398 11.59574528 0.71026849 2.63911240 5.79358150 4.78909010 4.59444203 11.59709897 2.08603492 4.55439436 5.77652785 3.40321143 2.66566757 7.78000806 6.11492461 2.67017639 9.70031779 10.17864611 4.58114486 7.78498693 7.51326710 4.58828488 9.75592982 8.80632637 2.66121141 13.58819137 10.29429745 4.57204010 13.65164921 8.93420680 2.67539749 11.73602457 6.10952787 2.63635913 5.77585240 10.21747417 4.59498128 11.74268865 7.50788618 4.55261660 5.79616806 8.83395673 4.63106475 16.66841143 8.02971564 2.79121743 15.03041361 5.61274808 0.85422445 14.93042983 2.30761689 2.55469240 4.49873976 5.86937689 0.63750593 4.47145787 2.34113871 2.76560896 14.90634259 0.49919237 0.86794753 15.09412370 8.04523243 2.55296245 4.46838960 0.44543414 0.63900522 4.50462202 7.74841852 6.45704400 15.08867299 5.60576358 4.70221441 14.91139187 2.28041104 6.38599595 4.50261315 5.87160189 4.47047031 4.46752193 2.33974200 6.60597612 14.92039052 0.48134546 4.53128214 15.04604368 8.04864985 6.38642455 4.47012318 0.44524146 4.46999282 4.50521466 7.74900124 0.08967406 15.02031910 1.65355390 7.14681864 4.41991525 6.52387587 1.39630970 4.38371550 1.68910770 2.00191874 15.02185741 1.14929196 0.11902473 15.74764425 8.01725193 7.14433648 4.38530371 1.09900524 1.40021857 4.42022702 7.09711187 7.20260838 15.72361374 5.61910175 3.92693307 15.01395538 1.63969835 3.31487399 4.41586509 6.52212533 5.22853543 4.38117351 1.68653775 5.83936458 15.02234114 1.13446052 3.31193373 4.38157164 1.09753625 5.23132280 4.42220474 7.09745151 3.51176432 18.35999949 6.93701899 3.60149493 17.32903219 6.86294610 6.19340738 17.02476550 7.81797715 3.00100062 17.22172584 4.19812542 4.30569182 17.25000457 9.48225885 1.07751470 16.98634059 5.82655639 3.23845035 20.09277934 7.22817683 4.42874810 20.14673048 6.13086849 -------------------------------------------------------------------------------------------------------- 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 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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 2362 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) : 0.2088203E+04 (-0.1160586E+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 = 21718.40202895 -Hartree energ DENC = -35902.76198634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67557802 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00335789 eigenvalues EBANDS = -537.20360053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.20273088 eV energy without entropy = 2088.19937299 energy(sigma->0) = 2088.20161158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229355E+04 (-0.2141876E+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 = 21718.40202895 -Hartree energ DENC = -35902.76198634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67557802 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00661682 eigenvalues EBANDS = -2766.56181962 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.15222928 eV energy without entropy = -141.15884610 energy(sigma->0) = -141.15443489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3206808E+03 (-0.3171342E+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 = 21718.40202895 -Hartree energ DENC = -35902.76198634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67557802 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00032851 eigenvalues EBANDS = -3087.23570907 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.83306406 eV energy without entropy = -461.83273555 energy(sigma->0) = -461.83295456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1344048E+02 (-0.1322418E+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 = 21718.40202895 -Hartree energ DENC = -35902.76198634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67557802 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00454625 eigenvalues EBANDS = -3100.67196767 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.27354041 eV energy without entropy = -475.26899415 energy(sigma->0) = -475.27202499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4864102E+00 (-0.4859646E+00) number of electron 325.9999964 magnetization augmentation part 12.3761958 magnetization Broyden mixing: rms(total) = 0.43520E+01 rms(broyden)= 0.43489E+01 rms(prec ) = 0.45614E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -35902.76198634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.67557802 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00419642 eigenvalues EBANDS = -3101.15872775 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.75995065 eV energy without entropy = -475.75575423 energy(sigma->0) = -475.75855184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1677872E+02 (-0.2427239E+02) number of electron 325.9999926 magnetization augmentation part 7.8848120 magnetization Broyden mixing: rms(total) = 0.41084E+01 rms(broyden)= 0.41064E+01 rms(prec ) = 0.45008E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5406 0.5406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36286.45310365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14825720 PAW double counting = 19957.08626035 -19288.78112510 entropy T*S EENTRO = 0.05260598 eigenvalues EBANDS = -2721.31803202 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.98123409 eV energy without entropy = -459.03384007 energy(sigma->0) = -458.99876941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.9143181E+01 (-0.4155515E+01) number of electron 325.9999979 magnetization augmentation part 9.3982287 magnetization Broyden mixing: rms(total) = 0.19782E+01 rms(broyden)= 0.19757E+01 rms(prec ) = 0.20749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7733 1.1538 0.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36327.69414752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.51248834 PAW double counting = 23604.83321823 -22934.44716480 entropy T*S EENTRO = -0.02992240 eigenvalues EBANDS = -2671.29642821 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.83805320 eV energy without entropy = -449.80813080 energy(sigma->0) = -449.82807907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4472271E+01 (-0.8107008E+00) number of electron 325.9999976 magnetization augmentation part 9.5077075 magnetization Broyden mixing: rms(total) = 0.11292E+01 rms(broyden)= 0.11290E+01 rms(prec ) = 0.12262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 0.4301 0.9342 2.0070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36370.60903060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.03736595 PAW double counting = 29035.25050614 -28365.59536165 entropy T*S EENTRO = -0.01570653 eigenvalues EBANDS = -2627.71745899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36578251 eV energy without entropy = -445.35007598 energy(sigma->0) = -445.36054700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.1186436E+01 (-0.2490111E+01) number of electron 325.9999930 magnetization augmentation part 8.8910254 magnetization Broyden mixing: rms(total) = 0.99466E+00 rms(broyden)= 0.98702E+00 rms(prec ) = 0.10346E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 2.0083 0.9628 0.4027 0.2988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36407.35590361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.49098017 PAW double counting = 34748.74826658 -34080.20352436 entropy T*S EENTRO = 0.02700834 eigenvalues EBANDS = -2597.54294863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.55221835 eV energy without entropy = -446.57922669 energy(sigma->0) = -446.56122113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5326422E+00 (-0.1421835E+00) number of electron 325.9999931 magnetization augmentation part 8.8582759 magnetization Broyden mixing: rms(total) = 0.89487E+00 rms(broyden)= 0.89461E+00 rms(prec ) = 0.94196E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 1.7549 0.9760 0.4393 0.8524 0.8524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36407.58992382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61514335 PAW double counting = 34867.88050854 -34199.13818320 entropy T*S EENTRO = 0.02930062 eigenvalues EBANDS = -2597.10032475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01957610 eV energy without entropy = -446.04887672 energy(sigma->0) = -446.02934298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1185499E+01 (-0.1946354E+00) number of electron 325.9999935 magnetization augmentation part 8.9694681 magnetization Broyden mixing: rms(total) = 0.55769E+00 rms(broyden)= 0.55742E+00 rms(prec ) = 0.59503E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1140 1.7323 1.7323 1.3214 0.8767 0.4463 0.5753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36401.84619976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.75035882 PAW double counting = 33965.59563417 -33296.09526121 entropy T*S EENTRO = 0.00326096 eigenvalues EBANDS = -2601.52577287 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83407674 eV energy without entropy = -444.83733769 energy(sigma->0) = -444.83516372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2223467E+00 (-0.7630417E+00) number of electron 325.9999992 magnetization augmentation part 9.7545048 magnetization Broyden mixing: rms(total) = 0.13966E+01 rms(broyden)= 0.13856E+01 rms(prec ) = 0.15275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 2.3522 1.0853 1.0853 0.8366 0.8366 0.4272 0.3369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36413.30335174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.86890599 PAW double counting = 33939.43260637 -33269.49881113 entropy T*S EENTRO = 0.01866434 eigenvalues EBANDS = -2590.85834044 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.05642345 eV energy without entropy = -445.07508779 energy(sigma->0) = -445.06264490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.6326447E+00 (-0.5806952E+00) number of electron 325.9999937 magnetization augmentation part 9.0118224 magnetization Broyden mixing: rms(total) = 0.37379E+00 rms(broyden)= 0.34517E+00 rms(prec ) = 0.38409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9396 2.3763 1.1529 1.1529 0.7280 0.7280 0.6856 0.4433 0.2497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36413.33670950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.95812152 PAW double counting = 34703.06961519 -34033.43251945 entropy T*S EENTRO = 0.01378184 eigenvalues EBANDS = -2590.97997147 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42377871 eV energy without entropy = -444.43756055 energy(sigma->0) = -444.42837266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.5533206E-01 (-0.1439996E-01) number of electron 325.9999937 magnetization augmentation part 8.9964281 magnetization Broyden mixing: rms(total) = 0.32398E+00 rms(broyden)= 0.32284E+00 rms(prec ) = 0.36130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9492 2.3206 1.3283 0.8527 0.8527 1.0509 0.7038 0.7038 0.4256 0.3044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36416.41462449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.89945005 PAW double counting = 34722.94791868 -34053.31091943 entropy T*S EENTRO = 0.01382198 eigenvalues EBANDS = -2587.89866071 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47911077 eV energy without entropy = -444.49293275 energy(sigma->0) = -444.48371810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) : 0.9200738E-01 (-0.1696887E-02) number of electron 325.9999943 magnetization augmentation part 9.0871713 magnetization Broyden mixing: rms(total) = 0.13786E+00 rms(broyden)= 0.13714E+00 rms(prec ) = 0.15410E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 2.3831 1.4041 1.4041 1.0040 1.0040 0.7891 0.7891 0.4326 0.5662 0.2949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36420.09308613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.93035679 PAW double counting = 34723.04740220 -34053.38692291 entropy T*S EENTRO = -0.02764989 eigenvalues EBANDS = -2584.14110661 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38710339 eV energy without entropy = -444.35945350 energy(sigma->0) = -444.37788676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.6196305E-02 (-0.9029495E-03) number of electron 325.9999944 magnetization augmentation part 9.1050941 magnetization Broyden mixing: rms(total) = 0.10207E+00 rms(broyden)= 0.10186E+00 rms(prec ) = 0.11409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0936 2.6205 1.6925 1.6925 1.2913 0.8702 0.8702 0.7987 0.7987 0.4312 0.6680 0.2961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36423.73922651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02933882 PAW double counting = 34789.01094751 -34119.36909245 entropy T*S EENTRO = -0.02832231 eigenvalues EBANDS = -2580.58084791 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39329969 eV energy without entropy = -444.36497739 energy(sigma->0) = -444.38385892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.7409087E-02 (-0.1573851E-01) number of electron 325.9999950 magnetization augmentation part 9.1688813 magnetization Broyden mixing: rms(total) = 0.67785E-01 rms(broyden)= 0.65247E-01 rms(prec ) = 0.71951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 2.4632 2.1639 1.4739 1.4739 0.8850 0.8850 0.8677 0.8677 0.4311 0.6120 0.6120 0.2964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36431.05734959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19084081 PAW double counting = 34874.08317559 -34204.46205633 entropy T*S EENTRO = -0.01956880 eigenvalues EBANDS = -2573.41965362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40070878 eV energy without entropy = -444.38113998 energy(sigma->0) = -444.39418585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.6006653E-02 (-0.4153044E-03) number of electron 325.9999948 magnetization augmentation part 9.1536222 magnetization Broyden mixing: rms(total) = 0.26717E-01 rms(broyden)= 0.26710E-01 rms(prec ) = 0.29281E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0537 2.6179 1.9283 1.4495 1.4495 0.9712 0.9712 0.8343 0.8343 0.6527 0.6306 0.6306 0.4311 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36431.49701439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19692748 PAW double counting = 34875.73718155 -34206.12596449 entropy T*S EENTRO = -0.01916429 eigenvalues EBANDS = -2572.98258445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40671543 eV energy without entropy = -444.38755114 energy(sigma->0) = -444.40032734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3998294E-03 (-0.1554630E-03) number of electron 325.9999948 magnetization augmentation part 9.1482175 magnetization Broyden mixing: rms(total) = 0.14385E-01 rms(broyden)= 0.14355E-01 rms(prec ) = 0.16177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0969 2.4969 1.9133 1.9133 1.2387 1.1509 1.1509 0.9456 0.9456 0.8153 0.8153 0.6217 0.6217 0.4311 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36432.36865815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22478963 PAW double counting = 34892.37431698 -34222.77357642 entropy T*S EENTRO = -0.01977379 eigenvalues EBANDS = -2572.12811667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40711526 eV energy without entropy = -444.38734147 energy(sigma->0) = -444.40052400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.9916727E-03 (-0.6107474E-04) number of electron 325.9999948 magnetization augmentation part 9.1418403 magnetization Broyden mixing: rms(total) = 0.52105E-02 rms(broyden)= 0.49666E-02 rms(prec ) = 0.57438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1427 2.6102 2.0662 2.0662 1.6856 1.1635 1.1635 0.9359 0.9359 0.9971 0.7817 0.7817 0.4311 0.6128 0.6128 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36433.37541008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24380843 PAW double counting = 34897.59731238 -34228.00050055 entropy T*S EENTRO = -0.02079440 eigenvalues EBANDS = -2571.13642587 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40810694 eV energy without entropy = -444.38731254 energy(sigma->0) = -444.40117547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1017409E-02 (-0.1889315E-04) number of electron 325.9999948 magnetization augmentation part 9.1430970 magnetization Broyden mixing: rms(total) = 0.32943E-02 rms(broyden)= 0.32923E-02 rms(prec ) = 0.40176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2032 3.1936 2.6040 1.8775 1.8775 1.1375 1.1375 0.9000 0.9000 1.0144 1.0144 0.8127 0.8127 0.6207 0.6207 0.4311 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36434.12334241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25366297 PAW double counting = 34894.16780710 -34224.56876991 entropy T*S EENTRO = -0.02054849 eigenvalues EBANDS = -2570.40183676 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40912434 eV energy without entropy = -444.38857586 energy(sigma->0) = -444.40227485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1195085E-02 (-0.1895939E-04) number of electron 325.9999948 magnetization augmentation part 9.1480735 magnetization Broyden mixing: rms(total) = 0.13521E-01 rms(broyden)= 0.13468E-01 rms(prec ) = 0.14920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 3.0456 2.4370 1.8814 1.8814 1.3691 1.1115 1.1115 0.9644 0.9644 0.9432 0.9432 0.7994 0.7994 0.4311 0.6194 0.6194 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36435.22507447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26021904 PAW double counting = 34889.40051674 -34219.80238956 entropy T*S EENTRO = -0.01962058 eigenvalues EBANDS = -2569.30787375 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41031943 eV energy without entropy = -444.39069885 energy(sigma->0) = -444.40377924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.6594110E-04 (-0.1340223E-04) number of electron 325.9999948 magnetization augmentation part 9.1433570 magnetization Broyden mixing: rms(total) = 0.27538E-02 rms(broyden)= 0.25764E-02 rms(prec ) = 0.28905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1839 3.0827 2.4756 1.9602 1.9602 1.2571 1.2571 0.9651 0.9651 0.9552 0.9552 0.9928 0.9255 0.7950 0.7950 0.6204 0.6204 0.4311 0.2963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36435.43529019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26483493 PAW double counting = 34893.24818715 -34223.65329555 entropy T*S EENTRO = -0.02053360 eigenvalues EBANDS = -2569.09819127 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41038537 eV energy without entropy = -444.38985177 energy(sigma->0) = -444.40354084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.3223927E-03 (-0.3975682E-05) number of electron 325.9999948 magnetization augmentation part 9.1432133 magnetization Broyden mixing: rms(total) = 0.23915E-02 rms(broyden)= 0.23889E-02 rms(prec ) = 0.27211E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2668 3.5080 2.5450 2.5450 1.8190 1.8190 1.1996 1.1996 0.9789 0.9789 1.0158 1.0158 0.7956 0.7956 0.9890 0.8955 0.2963 0.4311 0.6204 0.6204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36435.71948042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26825614 PAW double counting = 34895.32617907 -34225.73225538 entropy T*S EENTRO = -0.02048392 eigenvalues EBANDS = -2568.81682641 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41070776 eV energy without entropy = -444.39022384 energy(sigma->0) = -444.40387979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.4507735E-03 (-0.9198356E-05) number of electron 325.9999948 magnetization augmentation part 9.1409433 magnetization Broyden mixing: rms(total) = 0.28678E-02 rms(broyden)= 0.28317E-02 rms(prec ) = 0.30659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 4.1620 2.6208 2.1553 2.1553 1.5816 1.3264 1.3264 0.9839 0.9839 0.9558 0.9558 1.1227 0.2963 0.4311 0.7901 0.7901 0.6202 0.6202 0.8488 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36436.30624040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27454406 PAW double counting = 34898.64000953 -34229.04735873 entropy T*S EENTRO = -0.02086284 eigenvalues EBANDS = -2568.23515332 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41115854 eV energy without entropy = -444.39029570 energy(sigma->0) = -444.40420426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.7623928E-04 (-0.1614859E-05) number of electron 325.9999948 magnetization augmentation part 9.1424759 magnetization Broyden mixing: rms(total) = 0.94112E-03 rms(broyden)= 0.91613E-03 rms(prec ) = 0.10428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3508 5.3573 2.6437 2.5064 2.0219 2.0219 1.2378 1.2378 1.0618 1.0618 0.9718 0.9718 0.2963 0.4311 0.9878 0.9878 0.9763 0.7984 0.7984 0.6200 0.6200 0.7572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36436.40014210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27137353 PAW double counting = 34895.95600038 -34226.36193116 entropy T*S EENTRO = -0.02062062 eigenvalues EBANDS = -2568.13981796 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41123478 eV energy without entropy = -444.39061416 energy(sigma->0) = -444.40436124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1464 total energy-change (2. order) :-0.5243410E-04 (-0.1778745E-05) number of electron 325.9999948 magnetization augmentation part 9.1424559 magnetization Broyden mixing: rms(total) = 0.68149E-03 rms(broyden)= 0.67964E-03 rms(prec ) = 0.72082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 5.7546 2.7346 2.3409 1.9531 1.9531 1.2824 1.2824 1.0103 1.0103 1.2331 0.9885 0.9885 0.2963 0.4311 0.7990 0.7990 0.9285 0.9285 0.6200 0.6200 0.8233 0.8233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36436.51136341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27169409 PAW double counting = 34895.37450903 -34225.78019401 entropy T*S EENTRO = -0.02068608 eigenvalues EBANDS = -2568.02914999 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41128721 eV energy without entropy = -444.39060113 energy(sigma->0) = -444.40439185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1825822E-04 (-0.2811202E-06) number of electron 325.9999948 magnetization augmentation part 9.1424514 magnetization Broyden mixing: rms(total) = 0.46873E-03 rms(broyden)= 0.46856E-03 rms(prec ) = 0.50292E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 6.2586 2.7858 2.7858 2.4954 1.7730 1.7730 1.0199 1.0199 1.1540 1.1540 0.9573 0.9573 0.2963 1.0828 1.0828 0.4311 0.7993 0.7993 0.9448 0.9448 0.6199 0.6199 0.7490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36436.52825635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27123840 PAW double counting = 34894.44667565 -34224.85182872 entropy T*S EENTRO = -0.02068764 eigenvalues EBANDS = -2568.01234997 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41130547 eV energy without entropy = -444.39061783 energy(sigma->0) = -444.40440959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1128 total energy-change (2. order) :-0.2951171E-04 (-0.6280333E-06) number of electron 325.9999948 magnetization augmentation part 9.1430898 magnetization Broyden mixing: rms(total) = 0.13856E-02 rms(broyden)= 0.13800E-02 rms(prec ) = 0.15296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 6.3833 2.8504 2.6909 2.6909 1.8015 1.8015 1.0506 1.0506 1.1240 1.1240 0.9720 0.9720 1.1177 1.1177 0.2963 0.4311 0.7978 0.7978 0.9275 0.9275 0.6200 0.6200 0.6927 0.6927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36436.54526353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26957483 PAW double counting = 34892.81635949 -34223.22001936 entropy T*S EENTRO = -0.02058088 eigenvalues EBANDS = -2567.99530869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41133498 eV energy without entropy = -444.39075410 energy(sigma->0) = -444.40447469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4566413E-05 (-0.2089914E-06) number of electron 325.9999948 magnetization augmentation part 9.1430898 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21718.40202895 -Hartree energ DENC = -36436.55525798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26969177 PAW double counting = 34892.82147139 -34223.22512961 entropy T*S EENTRO = -0.02059839 eigenvalues EBANDS = -2567.98541988 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41133955 eV energy without entropy = -444.39074115 energy(sigma->0) = -444.40447342 -------------------------------------------------------------------------------------------------------- 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 -89.5670 2 -89.6177 3 -89.5687 4 -89.5823 5 -89.7115 6 -89.7347 7 -89.4485 8 -89.9139 9 -89.4540 10 -89.9061 11 -90.5638 12 -89.5431 13 -89.5827 14 -89.5441 15 -89.6206 16 -89.7103 17 -89.7034 18 -89.5554 19 -89.9044 20 -89.5548 21 -89.9134 22 -89.5658 23 -89.6263 24 -89.5663 25 -89.5796 26 -89.8655 27 -89.6849 28 -89.4245 29 -89.9160 30 -89.4303 31 -89.9060 32 -89.5464 33 -89.5810 34 -89.5478 35 -89.6293 36 -89.6642 37 -89.8493 38 -89.5867 39 -89.9047 40 -89.5868 41 -89.9143 42 -90.5616 43 -76.5874 44 -76.5754 45 -76.7083 46 -76.7130 47 -76.5048 48 -76.3502 49 -76.7127 50 -76.7092 51 -76.3127 52 -76.5213 53 -76.7064 54 -76.7101 55 -76.5388 56 -76.5616 57 -76.7115 58 -76.7072 59 -39.7885 60 -40.0136 61 -40.0468 62 -39.7302 63 -40.0822 64 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-.563E+01 -.383E-03 -.153E-01 -.156E-02 0.196E+03 -.700E+03 -.192E+03 -.209E+03 0.706E+03 0.204E+03 0.123E+02 -.564E+01 -.114E+02 -.234E-01 -.333E-02 0.234E-01 -.208E+03 -.681E+03 0.209E+03 0.220E+03 0.683E+03 -.221E+03 -.125E+02 -.283E+01 0.115E+02 0.228E-01 -.740E-03 -.218E-01 ----------------------------------------------------------------------------------------------- -.747E+02 -.308E+00 0.102E+00 -.568E-13 -.341E-12 0.284E-12 0.746E+02 0.409E+00 -.128E+00 0.695E-03 -.153E+00 0.366E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49693 7.76655 0.68725 0.001415 -0.001462 0.004300 6.49867 9.75122 4.81976 -0.000106 0.002568 0.001542 0.74854 7.76720 2.09391 0.000406 -0.000029 -0.003436 0.75078 9.69771 3.44719 0.000702 0.004655 -0.000325 6.54042 13.69319 4.71212 -0.002176 -0.004399 -0.000653 0.79240 13.60376 3.34699 -0.004374 0.010379 -0.006933 6.50772 11.59831 0.70439 0.009431 0.018463 -0.006893 6.46947 5.79596 4.78958 -0.000291 -0.001802 0.002775 0.75963 11.60322 2.09261 -0.000504 0.007060 0.002560 0.72235 5.77960 3.40566 0.001504 -0.001849 -0.003497 2.64830 16.64733 5.64817 0.086783 0.049672 -0.086996 6.49611 7.78294 6.11472 -0.000639 0.001416 0.001523 6.50648 9.70048 10.17590 -0.000183 0.001391 -0.000748 0.74944 7.78466 7.51143 0.001712 0.002285 -0.002868 0.75805 9.75745 8.80038 0.000420 0.007760 0.001002 6.50768 13.59380 10.28264 0.032666 0.017788 -0.006882 0.75260 13.69458 8.91292 0.006662 -0.219802 0.127225 6.51154 11.74830 6.10057 0.001797 0.000370 0.018337 6.46903 5.77700 10.21656 0.001209 -0.001183 0.003100 0.75582 11.75261 7.51348 0.002966 0.002616 -0.004723 0.72178 5.79641 8.83250 0.001203 -0.002372 -0.003066 2.66376 7.76533 0.68739 0.000889 -0.000044 0.004037 2.66972 9.74641 4.81610 -0.001858 0.013733 0.006088 4.58040 7.76379 2.09158 -0.000416 -0.000047 -0.002183 4.58609 9.69373 3.44367 -0.002409 0.005313 -0.000923 2.72512 13.65644 4.69672 -0.009212 -0.084256 -0.050601 4.63744 13.59779 3.33077 0.010948 -0.001931 -0.016002 2.67242 11.59575 0.71027 -0.002182 0.003145 0.002502 2.63911 5.79358 4.78909 0.000466 -0.000286 0.002277 4.59444 11.59710 2.08603 0.002021 0.006312 -0.005676 4.55439 5.77653 3.40321 0.000762 -0.000701 -0.000907 2.66567 7.78001 6.11492 0.004841 0.008020 0.000259 2.67018 9.70032 10.17865 0.000794 -0.001087 -0.001245 4.58114 7.78499 7.51327 0.000383 0.002092 -0.001502 4.58828 9.75593 8.80633 -0.001157 -0.001014 0.003385 2.66121 13.58819 10.29430 -0.008934 -0.005501 0.017515 4.57204 13.65165 8.93421 0.008093 -0.039279 0.031555 2.67540 11.73602 6.10953 -0.002227 0.002659 0.014348 2.63636 5.77585 10.21747 0.000660 -0.001687 0.002651 4.59498 11.74269 7.50789 -0.005282 -0.014721 -0.019072 4.55262 5.79617 8.83396 0.001930 -0.002013 -0.002188 4.63106 16.66841 8.02972 -0.047427 -0.027597 -0.007508 2.79122 15.03041 5.61275 -0.045552 -0.050209 0.040274 0.85422 14.93043 2.30762 -0.004643 0.000498 0.004666 2.55469 4.49874 5.86938 0.002112 0.000952 -0.001682 0.63751 4.47146 2.34114 0.002095 -0.000222 0.001313 2.76561 14.90634 0.49919 -0.004109 0.002403 0.000690 0.86795 15.09412 8.04523 -0.559994 0.666416 -0.137916 2.55296 4.46839 0.44543 0.002039 -0.000374 -0.001976 0.63901 4.50462 7.74842 0.001871 -0.002065 0.000527 6.45704 15.08867 5.60576 0.014891 0.010549 0.006920 4.70221 14.91139 2.28041 -0.002178 0.003613 0.005937 6.38600 4.50261 5.87160 0.001269 -0.001009 -0.002224 4.47047 4.46752 2.33974 0.001094 0.000118 0.002184 6.60598 14.92039 0.48135 -0.010187 0.004682 -0.007626 4.53128 15.04604 8.04865 0.017394 0.006482 -0.005487 6.38642 4.47012 0.44524 0.001598 -0.000354 -0.002442 4.46999 4.50521 7.74900 0.001907 -0.001133 0.001277 0.08967 15.02032 1.65355 0.002847 -0.007698 0.010164 7.14682 4.41992 6.52388 0.002241 0.000234 -0.001196 1.39631 4.38372 1.68911 0.001430 0.001104 -0.000953 2.00192 15.02186 1.14929 0.006632 -0.000430 -0.000439 0.11902 15.74764 8.01725 0.500006 -0.461070 0.032448 7.14434 4.38530 1.09901 0.001441 0.001439 -0.001835 1.40022 4.42023 7.09711 0.001954 0.000095 -0.000320 7.20261 15.72361 5.61910 -0.021641 -0.010020 -0.021373 3.92693 15.01396 1.63970 -0.000133 -0.002002 0.011185 3.31487 4.41587 6.52213 0.002907 0.002038 -0.000918 5.22854 4.38117 1.68654 0.001479 0.002534 0.001487 5.83936 15.02234 1.13446 -0.002058 0.004508 0.003141 3.31193 4.38157 1.09754 0.001019 0.001819 -0.000447 5.23132 4.42220 7.09745 0.002251 -0.000040 0.000287 3.51176 18.36000 6.93702 -0.019156 0.139564 0.005546 3.60149 17.32903 6.86295 0.015757 -0.150362 0.079342 6.19341 17.02477 7.81798 -0.024765 -0.011049 0.007555 3.00100 17.22173 4.19813 -0.040592 0.009616 0.068021 4.30569 17.25000 9.48226 0.022189 -0.003297 -0.037904 1.07751 16.98634 5.82656 0.000550 -0.009279 -0.045489 3.23845 20.09278 7.22818 -0.039713 0.018115 0.032822 4.42875 20.14673 6.13087 0.074460 0.079195 -0.057715 ----------------------------------------------------------------------------------- total drift: -0.030363 -0.051010 -0.022717 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4113395466 eV energy without entropy= -444.3907411520 energy(sigma->0) = -444.40447342 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.925 0.162 1.792 6 0.709 0.927 0.150 1.786 7 0.725 0.939 0.059 1.723 8 0.706 0.916 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.955 0.485 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 0.924 0.060 1.707 16 0.709 0.928 0.151 1.788 17 0.705 0.928 0.166 1.798 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.726 0.918 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 0.932 0.062 1.717 26 0.704 0.919 0.166 1.788 27 0.709 0.929 0.152 1.790 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 1.707 36 0.710 0.930 0.152 1.791 37 0.704 0.919 0.166 1.789 38 0.724 0.920 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.953 0.484 2.064 43 1.236 2.977 0.005 4.218 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.191 48 1.245 2.935 0.010 4.190 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 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 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.978 0.005 4.218 57 1.247 2.931 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 0.143 63 0.143 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 0.151 74 0.959 2.265 0.008 3.232 75 1.472 3.753 0.005 5.230 76 1.474 3.749 0.006 5.229 77 1.474 3.750 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.503 3.557 0.004 5.064 80 1.505 3.545 0.004 5.055 -------------------------------------------------- tot 61.82 110.39 5.01 177.21 total amount of memory used by VASP MPI-rank0 810236. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9221. 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): 813.995 User time (sec): 812.295 System time (sec): 1.700 Elapsed time (sec): 814.233 Maximum memory used (kb): 1600568. Average memory used (kb): N/A Minor page faults: 181930 Major page faults: 0 Voluntary context switches: 9603