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 08:41:45 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- 4 2.36 12 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 0.854 0.541 0.435- 51 1.65 6 2.35 27 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 2.36 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 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.351 0.657 0.520- 76 1.58 78 1.62 43 1.63 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 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 2.37 16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.36 37 2.36 17 0.098 0.540 0.822- 48 1.64 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 2.37 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 2 2.36 24 2.36 23 2.36 26 0.355 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 0.599 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 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 32 2.37 12 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 0.536 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 1.61 56 1.63 74 1.69 43 0.361 0.593 0.519- 11 1.63 26 1.65 44 0.112 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 0.360 0.589 0.046- 62 1.01 36 1.68 48 0.109 0.596 0.744- 63 0.97 17 1.64 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 0.842 0.596 0.517- 66 0.98 5 1.65 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 1.68 56 0.591 0.594 0.743- 42 1.63 37 1.65 57 0.833 0.176 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 0.019 0.622 0.738- 48 0.97 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.939 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 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 0.459 0.728 0.641- 74 1.08 74 0.471 0.685 0.633- 73 1.08 42 1.69 11 1.69 75 0.808 0.672 0.721- 42 1.61 76 0.390 0.680 0.387- 11 1.58 77 0.562 0.681 0.875- 42 1.60 78 0.146 0.670 0.537- 11 1.62 79 0.422 0.793 0.667- 80 1.59 80 0.576 0.796 0.569- 79 1.59 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) 0.847782580 0.306651930 0.063446860 0.848080070 0.385023200 0.444650370 0.097592910 0.306682060 0.193238800 0.098025480 0.382893990 0.318113070 0.853635500 0.540669760 0.434732850 0.103348460 0.537080610 0.308569150 0.849176840 0.457863070 0.065199570 0.844096360 0.228821610 0.441974540 0.099010830 0.458108100 0.193077960 0.094151980 0.228200440 0.314291970 0.350623710 0.657008390 0.519669600 0.847579160 0.307303000 0.564173980 0.849096720 0.383001540 0.938932860 0.097653010 0.307361630 0.693095730 0.098878780 0.385280610 0.812046530 0.849851060 0.536551520 0.949270290 0.098035770 0.540460670 0.822134390 0.849698590 0.463871420 0.562953390 0.844093000 0.228084440 0.942808380 0.098743310 0.463951570 0.692921930 0.094070020 0.228839940 0.815076260 0.347513130 0.306603440 0.063462520 0.348430090 0.384763310 0.444330140 0.597682030 0.306528400 0.192977380 0.598463790 0.382749140 0.317734370 0.355398350 0.538850320 0.433203680 0.605281590 0.536933340 0.307257690 0.348573830 0.457774630 0.065579340 0.344307440 0.228728270 0.441947440 0.599447590 0.457885170 0.192431440 0.594227060 0.228025570 0.313978230 0.347773540 0.307168680 0.564244500 0.348387520 0.382963840 0.939077760 0.597704100 0.307365240 0.693259670 0.598788680 0.385162230 0.812627770 0.347466770 0.536472680 0.950110500 0.597119160 0.538880660 0.824291150 0.349176130 0.463212160 0.563658350 0.343954760 0.228052810 0.942860760 0.599587390 0.463529130 0.692582810 0.594008360 0.228847420 0.815185180 0.604007280 0.658178300 0.740691750 0.360946870 0.592856330 0.518661380 0.111634260 0.589504420 0.212826740 0.333231310 0.177605450 0.541636440 0.083134790 0.176554590 0.216064160 0.360461170 0.588589820 0.045963870 0.108899870 0.595571940 0.743892890 0.333075650 0.176419420 0.041117790 0.083296660 0.177850280 0.714997030 0.842484890 0.595725390 0.516580370 0.613979840 0.588587020 0.209826010 0.833266190 0.177774560 0.541868270 0.583334740 0.176342800 0.215858760 0.862003080 0.589070370 0.044333360 0.591472310 0.594034550 0.742835240 0.833353050 0.176461980 0.041111430 0.583217290 0.177890930 0.715040950 0.011762330 0.593090390 0.152622860 0.932549060 0.174515770 0.602064950 0.182110910 0.173060200 0.155881150 0.261089810 0.593151410 0.106214620 0.018615390 0.622108330 0.738009400 0.932185960 0.173131680 0.101498650 0.182625680 0.174512600 0.654892380 0.939313150 0.620827550 0.519074050 0.512457550 0.592788310 0.151156620 0.432401510 0.174344270 0.601890600 0.682196950 0.172939270 0.155528760 0.762045310 0.593036430 0.104762770 0.432115830 0.172974420 0.101278140 0.682536310 0.174607280 0.654894130 0.458539040 0.727541790 0.640755140 0.470703150 0.685157050 0.633181090 0.807732680 0.672073810 0.721110450 0.389763380 0.680380760 0.386903000 0.561998110 0.681015330 0.874825890 0.146018260 0.670436140 0.537421540 0.422487540 0.793078160 0.667235670 0.576480050 0.796439250 0.568563850 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) 0.84778258 0.30665193 0.06344686 0.84808007 0.38502320 0.44465037 0.09759291 0.30668206 0.19323880 0.09802548 0.38289399 0.31811307 0.85363550 0.54066976 0.43473285 0.10334846 0.53708061 0.30856915 0.84917684 0.45786307 0.06519957 0.84409636 0.22882161 0.44197454 0.09901083 0.45810810 0.19307796 0.09415198 0.22820044 0.31429197 0.35062371 0.65700839 0.51966960 0.84757916 0.30730300 0.56417398 0.84909672 0.38300154 0.93893286 0.09765301 0.30736163 0.69309573 0.09887878 0.38528061 0.81204653 0.84985106 0.53655152 0.94927029 0.09803577 0.54046067 0.82213439 0.84969859 0.46387142 0.56295339 0.84409300 0.22808444 0.94280838 0.09874331 0.46395157 0.69292193 0.09407002 0.22883994 0.81507626 0.34751313 0.30660344 0.06346252 0.34843009 0.38476331 0.44433014 0.59768203 0.30652840 0.19297738 0.59846379 0.38274914 0.31773437 0.35539835 0.53885032 0.43320368 0.60528159 0.53693334 0.30725769 0.34857383 0.45777463 0.06557934 0.34430744 0.22872827 0.44194744 0.59944759 0.45788517 0.19243144 0.59422706 0.22802557 0.31397823 0.34777354 0.30716868 0.56424450 0.34838752 0.38296384 0.93907776 0.59770410 0.30736524 0.69325967 0.59878868 0.38516223 0.81262777 0.34746677 0.53647268 0.95011050 0.59711916 0.53888066 0.82429115 0.34917613 0.46321216 0.56365835 0.34395476 0.22805281 0.94286076 0.59958739 0.46352913 0.69258281 0.59400836 0.22884742 0.81518518 0.60400728 0.65817830 0.74069175 0.36094687 0.59285633 0.51866138 0.11163426 0.58950442 0.21282674 0.33323131 0.17760545 0.54163644 0.08313479 0.17655459 0.21606416 0.36046117 0.58858982 0.04596387 0.10889987 0.59557194 0.74389289 0.33307565 0.17641942 0.04111779 0.08329666 0.17785028 0.71499703 0.84248489 0.59572539 0.51658037 0.61397984 0.58858702 0.20982601 0.83326619 0.17777456 0.54186827 0.58333474 0.17634280 0.21585876 0.86200308 0.58907037 0.04433336 0.59147231 0.59403455 0.74283524 0.83335305 0.17646198 0.04111143 0.58321729 0.17789093 0.71504095 0.01176233 0.59309039 0.15262286 0.93254906 0.17451577 0.60206495 0.18211091 0.17306020 0.15588115 0.26108981 0.59315141 0.10621462 0.01861539 0.62210833 0.73800940 0.93218596 0.17313168 0.10149865 0.18262568 0.17451260 0.65489238 0.93931315 0.62082755 0.51907405 0.51245755 0.59278831 0.15115662 0.43240151 0.17434427 0.60189060 0.68219695 0.17293927 0.15552876 0.76204531 0.59303643 0.10476277 0.43211583 0.17297442 0.10127814 0.68253631 0.17460728 0.65489413 0.45853904 0.72754179 0.64075514 0.47070315 0.68515705 0.63318109 0.80773268 0.67207381 0.72111045 0.38976338 0.68038076 0.38690300 0.56199811 0.68101533 0.87482589 0.14601826 0.67043614 0.53742154 0.42248754 0.79307816 0.66723567 0.57648005 0.79643925 0.56856385 position of ions in cartesian coordinates (Angst): 6.49664269 7.76632811 0.68759012 6.49892238 9.75117457 4.81879167 0.74786423 7.76709119 2.09417912 0.75117906 9.69724977 3.44747405 6.54149420 13.69311048 4.71131293 0.79196958 13.60221094 3.34404411 6.50732704 11.59593168 0.70658469 6.46839482 5.79518186 4.78979300 0.75872989 11.60213736 2.09243605 0.72149604 5.77944998 3.40606379 2.68686455 16.63952589 5.63179457 6.49508386 7.78281724 6.11410011 6.50671308 9.69997360 10.17545953 0.74832478 7.78430211 7.51125863 0.75771798 9.75769378 8.80035938 6.51249366 13.58881111 10.28748894 0.75125791 13.68781502 8.90968414 6.51132527 11.74810036 6.10087226 6.46836907 5.77651214 10.21745954 0.75667986 11.75013025 7.50937512 0.72086797 5.79564609 8.83319335 2.66302787 7.76510004 0.68775983 2.67005462 9.74459254 4.81532125 4.58009716 7.76319956 2.09134604 4.58608787 9.69358127 3.44336998 2.72345310 13.64703097 4.69474091 4.63833335 13.59848116 3.32983147 2.67115612 11.59369183 0.71070036 2.63846234 5.79281791 4.78949931 4.59362683 11.59649139 2.08542955 4.55362138 5.77502119 3.40266371 2.66502341 7.77941542 6.11486435 2.66972840 9.69901880 10.17702985 4.58026629 7.78439354 7.51303529 4.58857753 9.75469567 8.80665843 2.66267261 13.58681439 10.29659452 4.57578383 13.64779937 8.93305751 2.67577160 11.73140381 6.10851209 2.63575972 5.77571108 10.21802720 4.59469813 11.73943145 7.50569998 4.55194546 5.79583553 8.83437374 4.62856819 16.66915526 8.02706907 2.76597196 15.01479798 5.62086823 0.85546450 14.92990684 2.30645872 2.55358485 4.49807115 5.86985493 0.63707021 4.47145686 2.34154348 2.76224999 14.90674350 0.49812241 0.83451059 15.08357407 8.06176066 2.55239201 4.46803351 0.44560418 0.63831064 4.50427176 7.74860871 6.45604596 15.08746037 5.59831578 4.70498891 14.90667259 2.27393903 6.38540214 4.50235406 5.87236733 4.47015245 4.46609302 2.33931751 6.60561580 14.91891400 0.48045215 4.53251146 15.04463782 8.05029863 6.38606776 4.46911140 0.44553526 4.46925241 4.50530127 7.74908469 0.09013591 15.02072584 1.65401362 7.14621670 4.41982129 6.52473440 1.39553411 4.38295724 1.68932455 2.00075732 15.02227124 1.15107545 0.14265160 15.75563999 7.99799975 7.14343423 4.38476755 1.09996726 1.39947885 4.41974101 7.09723899 7.19805060 15.72320270 5.62534044 3.92701345 15.01307530 1.63812359 3.31353601 4.41547785 6.52284492 5.22774345 4.37989454 1.68550561 5.83962942 15.01935923 1.13534138 3.31134682 4.38078476 1.09757754 5.23034400 4.42213889 7.09725796 3.51383052 18.42586888 6.94403005 3.60704531 17.35242448 6.86194810 6.18973630 17.02107573 7.81486144 2.98679576 17.23145920 4.19296841 4.30664772 17.24753045 9.48071562 1.11895253 16.97959977 5.82417696 3.23756427 20.08565610 7.23100644 4.41762427 20.17077973 6.16167427 -------------------------------------------------------------------------------------------------------- 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 2354 Maximum index for augmentation-charges 4212 (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) : 0.2089817E+04 (-0.1160667E+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 = 21717.60050327 -Hartree energ DENC = -35899.87658668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80717951 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00128368 eigenvalues EBANDS = -537.80309363 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.81663905 eV energy without entropy = 2089.81535537 energy(sigma->0) = 2089.81621115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2230643E+04 (-0.2142977E+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 = 21717.60050327 -Hartree energ DENC = -35899.87658668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80717951 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00659937 eigenvalues EBANDS = -2768.45123590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.82618754 eV energy without entropy = -140.83278691 energy(sigma->0) = -140.82838733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3205100E+03 (-0.3170121E+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 = 21717.60050327 -Hartree energ DENC = -35899.87658668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80717951 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02216711 eigenvalues EBANDS = -3088.93244689 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.33616501 eV energy without entropy = -461.31399790 energy(sigma->0) = -461.32877598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1352175E+02 (-0.1331501E+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 = 21717.60050327 -Hartree energ DENC = -35899.87658668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80717951 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.06305662 eigenvalues EBANDS = -3102.41330269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.85791032 eV energy without entropy = -474.79485370 energy(sigma->0) = -474.83689145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.5159014E+00 (-0.5140777E+00) number of electron 325.9999782 magnetization augmentation part 12.2588628 magnetization Broyden mixing: rms(total) = 0.43057E+01 rms(broyden)= 0.43027E+01 rms(prec ) = 0.44980E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -35899.87658668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.80717951 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.05643740 eigenvalues EBANDS = -3102.93582331 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.37381173 eV energy without entropy = -475.31737432 energy(sigma->0) = -475.35499926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2336912E+02 (-0.2018408E+02) number of electron 325.9999809 magnetization augmentation part 7.9163130 magnetization Broyden mixing: rms(total) = 0.40148E+01 rms(broyden)= 0.40129E+01 rms(prec ) = 0.44075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5528 0.5528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36286.69190920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.70145569 PAW double counting = 19968.02263675 -19299.42604321 entropy T*S EENTRO = 0.01734035 eigenvalues EBANDS = -2713.11054480 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.00468694 eV energy without entropy = -452.02202729 energy(sigma->0) = -452.01046705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1866615E+01 (-0.1285962E+02) number of electron 325.9999820 magnetization augmentation part 9.6756175 magnetization Broyden mixing: rms(total) = 0.22848E+01 rms(broyden)= 0.22821E+01 rms(prec ) = 0.24341E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7581 1.1607 0.3554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36332.85963721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.26099492 PAW double counting = 23658.48451197 -22987.89984717 entropy T*S EENTRO = -0.02241721 eigenvalues EBANDS = -2669.31728492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.87130214 eV energy without entropy = -453.84888493 energy(sigma->0) = -453.86382974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.7624899E+01 (-0.9744963E+00) number of electron 325.9999818 magnetization augmentation part 9.7170645 magnetization Broyden mixing: rms(total) = 0.14116E+01 rms(broyden)= 0.14115E+01 rms(prec ) = 0.15646E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 0.4029 0.9470 2.0194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36381.19318430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.23559134 PAW double counting = 29135.95396062 -28466.43068454 entropy T*S EENTRO = -0.01822880 eigenvalues EBANDS = -2617.27623475 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.24640294 eV energy without entropy = -446.22817415 energy(sigma->0) = -446.24032668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1542444E+01 (-0.4269804E+01) number of electron 325.9999805 magnetization augmentation part 8.6049138 magnetization Broyden mixing: rms(total) = 0.14604E+01 rms(broyden)= 0.14507E+01 rms(prec ) = 0.15686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8977 1.9782 0.9666 0.3694 0.2764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36409.29816909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13018202 PAW double counting = 35136.72678753 -34468.57565854 entropy T*S EENTRO = -0.07337592 eigenvalues EBANDS = -2596.18099077 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.78884730 eV energy without entropy = -447.71547138 energy(sigma->0) = -447.76438866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1159107E+01 (-0.3509569E+00) number of electron 325.9999812 magnetization augmentation part 8.8273443 magnetization Broyden mixing: rms(total) = 0.10633E+01 rms(broyden)= 0.10616E+01 rms(prec ) = 0.11107E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8106 1.9749 0.9546 0.4039 0.3598 0.3598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36409.69788027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.80279526 PAW double counting = 35051.91381979 -34383.41445472 entropy T*S EENTRO = 0.02628804 eigenvalues EBANDS = -2594.74268548 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.62973990 eV energy without entropy = -446.65602794 energy(sigma->0) = -446.63850258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2107482E+00 (-0.1777310E-01) number of electron 325.9999811 magnetization augmentation part 8.8550693 magnetization Broyden mixing: rms(total) = 0.99345E+00 rms(broyden)= 0.99339E+00 rms(prec ) = 0.10426E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9465 1.8830 1.0303 1.0303 0.8921 0.4216 0.4216 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36407.30121849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.84672233 PAW double counting = 34959.10885309 -34290.48989575 entropy T*S EENTRO = 0.02677825 eigenvalues EBANDS = -2597.09260861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.41899171 eV energy without entropy = -446.44576996 energy(sigma->0) = -446.42791779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.8382994E+00 (-0.7271518E-01) number of electron 325.9999810 magnetization augmentation part 8.8743760 magnetization Broyden mixing: rms(total) = 0.67935E+00 rms(broyden)= 0.67929E+00 rms(prec ) = 0.73068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 2.1347 2.1347 1.0968 1.0968 0.4417 0.5590 0.5590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36400.65325096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.88285546 PAW double counting = 34172.95472111 -33503.89809184 entropy T*S EENTRO = 0.01887782 eigenvalues EBANDS = -2603.36818134 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58069228 eV energy without entropy = -445.59957010 energy(sigma->0) = -445.58698489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.6812476E+00 (-0.1956836E+00) number of electron 325.9999812 magnetization augmentation part 8.9793439 magnetization Broyden mixing: rms(total) = 0.37104E+00 rms(broyden)= 0.37083E+00 rms(prec ) = 0.42090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0738 2.3442 1.4060 1.4060 0.8723 0.8723 0.7045 0.4518 0.5331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36393.92923391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33595219 PAW double counting = 33880.80159665 -33211.15205614 entropy T*S EENTRO = 0.00362959 eigenvalues EBANDS = -2610.44171052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.89944466 eV energy without entropy = -444.90307425 energy(sigma->0) = -444.90065452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1791702E+00 (-0.2270892E-01) number of electron 325.9999811 magnetization augmentation part 8.9857849 magnetization Broyden mixing: rms(total) = 0.30224E+00 rms(broyden)= 0.30213E+00 rms(prec ) = 0.35417E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 2.4444 1.4688 1.4688 1.0025 1.0025 0.8738 0.4418 0.5192 0.5192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36401.40271628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26761189 PAW double counting = 34255.96907115 -33586.36898300 entropy T*S EENTRO = 0.00392982 eigenvalues EBANDS = -2602.67156551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72027445 eV energy without entropy = -444.72420427 energy(sigma->0) = -444.72158439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) : 0.2358881E+00 (-0.7769752E-02) number of electron 325.9999811 magnetization augmentation part 9.0087031 magnetization Broyden mixing: rms(total) = 0.25439E+00 rms(broyden)= 0.25438E+00 rms(prec ) = 0.30499E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 2.4624 1.8684 1.8684 1.0750 1.0750 0.8170 0.6082 0.6082 0.4478 0.5478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36409.16626464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16966361 PAW double counting = 34599.77407895 -33930.17721219 entropy T*S EENTRO = 0.01791206 eigenvalues EBANDS = -2594.58494166 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48438639 eV energy without entropy = -444.50229845 energy(sigma->0) = -444.49035708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.9989347E-01 (-0.1203509E+00) number of electron 325.9999814 magnetization augmentation part 9.2563068 magnetization Broyden mixing: rms(total) = 0.31315E+00 rms(broyden)= 0.30825E+00 rms(prec ) = 0.32484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 2.3860 1.6696 1.6696 0.9735 0.9735 1.0278 0.7580 0.4537 0.5191 0.5089 0.5089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36419.72483564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11291667 PAW double counting = 34786.69268124 -34117.09745497 entropy T*S EENTRO = -0.03916927 eigenvalues EBANDS = -2583.81100844 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38449292 eV energy without entropy = -444.34532365 energy(sigma->0) = -444.37143650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.5065882E-01 (-0.6912433E-01) number of electron 325.9999812 magnetization augmentation part 9.0272116 magnetization Broyden mixing: rms(total) = 0.26601E+00 rms(broyden)= 0.26224E+00 rms(prec ) = 0.30841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0420 2.4379 1.8597 1.8597 1.0951 0.9694 0.9694 0.7180 0.7180 0.4452 0.5874 0.5874 0.2567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36416.49520762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25880740 PAW double counting = 34776.78943207 -34107.22109130 entropy T*S EENTRO = 0.01681076 eigenvalues EBANDS = -2587.26628053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.43515174 eV energy without entropy = -444.45196250 energy(sigma->0) = -444.44075533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.3891656E-01 (-0.2357015E-02) number of electron 325.9999813 magnetization augmentation part 9.0250235 magnetization Broyden mixing: rms(total) = 0.25408E+00 rms(broyden)= 0.25402E+00 rms(prec ) = 0.29335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1058 2.0178 2.0178 2.1856 1.8156 1.0376 1.0376 0.8699 0.8699 0.4415 0.5493 0.5493 0.6559 0.3275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36421.67982046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33695734 PAW double counting = 34918.44683822 -34248.90628254 entropy T*S EENTRO = 0.00491030 eigenvalues EBANDS = -2582.08121550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.39623518 eV energy without entropy = -444.40114547 energy(sigma->0) = -444.39787194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) : 0.7136105E-01 (-0.3544488E-01) number of electron 325.9999814 magnetization augmentation part 9.1743761 magnetization Broyden mixing: rms(total) = 0.69651E-01 rms(broyden)= 0.60937E-01 rms(prec ) = 0.64229E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 2.0729 2.0729 2.3235 2.3235 0.9944 0.9944 0.9066 0.9066 0.6983 0.6983 0.5198 0.5198 0.4365 0.3562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36429.31530110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29962698 PAW double counting = 34953.59124006 -34284.02580087 entropy T*S EENTRO = -0.01882902 eigenvalues EBANDS = -2574.33818766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.32487413 eV energy without entropy = -444.30604510 energy(sigma->0) = -444.31859779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2361907E-01 (-0.1366124E-02) number of electron 325.9999814 magnetization augmentation part 9.1745569 magnetization Broyden mixing: rms(total) = 0.39826E-01 rms(broyden)= 0.39422E-01 rms(prec ) = 0.42230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 2.1434 2.1434 2.3672 2.3672 1.0797 1.0797 0.9080 0.9080 0.6627 0.6627 0.7204 0.5346 0.5346 0.4390 0.3457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36432.36683104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34726503 PAW double counting = 34981.53648751 -34311.97682371 entropy T*S EENTRO = -0.01939406 eigenvalues EBANDS = -2571.35157440 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34849320 eV energy without entropy = -444.32909914 energy(sigma->0) = -444.34202851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.9682244E-04 (-0.2027570E-03) number of electron 325.9999814 magnetization augmentation part 9.1568988 magnetization Broyden mixing: rms(total) = 0.96333E-02 rms(broyden)= 0.94041E-02 rms(prec ) = 0.10175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1311 2.2237 2.2237 2.3204 2.3204 1.2053 1.2053 0.9395 0.9395 0.7706 0.7706 0.6677 0.6677 0.5289 0.5289 0.4391 0.3466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36434.13693044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39525617 PAW double counting = 35000.25250607 -34330.70479809 entropy T*S EENTRO = -0.02137870 eigenvalues EBANDS = -2569.61542885 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34839638 eV energy without entropy = -444.32701767 energy(sigma->0) = -444.34127014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1709851E-02 (-0.6389827E-03) number of electron 325.9999814 magnetization augmentation part 9.1375026 magnetization Broyden mixing: rms(total) = 0.45201E-01 rms(broyden)= 0.44999E-01 rms(prec ) = 0.49490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 2.2775 2.2775 2.5692 2.5692 1.2180 1.2180 1.0548 1.0548 0.7362 0.7362 0.8900 0.8900 0.7618 0.5320 0.5320 0.4386 0.3473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36435.31275211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43218522 PAW double counting = 35005.77648473 -34336.24184637 entropy T*S EENTRO = -0.02423103 eigenvalues EBANDS = -2568.46232415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35010623 eV energy without entropy = -444.32587520 energy(sigma->0) = -444.34202922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.1032805E-02 (-0.1649789E-03) number of electron 325.9999814 magnetization augmentation part 9.1442732 magnetization Broyden mixing: rms(total) = 0.24505E-01 rms(broyden)= 0.24480E-01 rms(prec ) = 0.27070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1801 2.3002 2.3002 2.5020 2.5020 1.5705 1.5705 1.0691 1.0691 0.7334 0.7334 0.8647 0.8647 0.6583 0.6583 0.5294 0.5294 0.4388 0.3471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36436.77397403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45048108 PAW double counting = 34979.07642637 -34309.54431257 entropy T*S EENTRO = -0.02294158 eigenvalues EBANDS = -2567.01713019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34907342 eV energy without entropy = -444.32613184 energy(sigma->0) = -444.34142623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.9969122E-03 (-0.1295001E-04) number of electron 325.9999814 magnetization augmentation part 9.1432365 magnetization Broyden mixing: rms(total) = 0.25350E-01 rms(broyden)= 0.25349E-01 rms(prec ) = 0.28540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2122 3.0922 2.2814 2.2814 2.4854 1.6646 1.6646 1.0983 1.0983 1.0228 0.7586 0.7586 0.7916 0.7916 0.6970 0.6970 0.5317 0.5317 0.4387 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36437.16628135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45508908 PAW double counting = 34965.72732922 -34296.19394435 entropy T*S EENTRO = -0.02313717 eigenvalues EBANDS = -2566.63150325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35007034 eV energy without entropy = -444.32693317 energy(sigma->0) = -444.34235795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.2600245E-05 (-0.1388355E-04) number of electron 325.9999814 magnetization augmentation part 9.1541212 magnetization Broyden mixing: rms(total) = 0.36350E-02 rms(broyden)= 0.25470E-02 rms(prec ) = 0.28478E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2218 3.4394 2.2793 2.2793 2.4788 1.9353 1.1984 1.1984 1.1002 1.1002 0.9455 0.8962 0.8962 0.7298 0.7298 0.6906 0.6906 0.5315 0.5315 0.4387 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36438.48017027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45968145 PAW double counting = 34963.96577134 -34294.43278769 entropy T*S EENTRO = -0.02125645 eigenvalues EBANDS = -2565.32368359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35006774 eV energy without entropy = -444.32881129 energy(sigma->0) = -444.34298225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.6657045E-03 (-0.9665053E-05) number of electron 325.9999814 magnetization augmentation part 9.1561276 magnetization Broyden mixing: rms(total) = 0.28455E-02 rms(broyden)= 0.27132E-02 rms(prec ) = 0.29623E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2222 3.5938 2.2836 2.2836 2.3891 2.2956 1.2091 1.2091 1.0524 1.0524 1.0179 1.0179 0.7460 0.7460 0.7784 0.7784 0.6825 0.6825 0.5315 0.5315 0.4387 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36438.90002321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46058577 PAW double counting = 34962.32368809 -34292.79011211 entropy T*S EENTRO = -0.02098022 eigenvalues EBANDS = -2564.90626924 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35073344 eV energy without entropy = -444.32975322 energy(sigma->0) = -444.34374003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1352 total energy-change (2. order) :-0.1331942E-03 (-0.1693489E-05) number of electron 325.9999814 magnetization augmentation part 9.1580434 magnetization Broyden mixing: rms(total) = 0.60843E-02 rms(broyden)= 0.60592E-02 rms(prec ) = 0.66929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 3.7295 2.2916 2.2916 2.5837 1.8485 1.8485 1.6931 1.1722 1.1722 1.0875 1.0875 0.8484 0.8484 0.7375 0.7375 0.7052 0.7052 0.6954 0.5316 0.5316 0.4387 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36439.15715346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45877395 PAW double counting = 34963.10199187 -34293.56748415 entropy T*S EENTRO = -0.02072950 eigenvalues EBANDS = -2564.64864283 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35086663 eV energy without entropy = -444.33013714 energy(sigma->0) = -444.34395680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1448 total energy-change (2. order) :-0.7625280E-04 (-0.2507411E-05) number of electron 325.9999814 magnetization augmentation part 9.1585606 magnetization Broyden mixing: rms(total) = 0.58914E-02 rms(broyden)= 0.58902E-02 rms(prec ) = 0.65561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2835 3.9973 2.2973 2.2973 2.5670 2.2282 2.2282 1.3024 1.1633 1.1633 1.1023 1.1023 0.7415 0.7415 0.8889 0.8889 0.7931 0.7931 0.6874 0.6874 0.5316 0.5316 0.4387 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36439.46156635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45711466 PAW double counting = 34964.84688223 -34295.31092038 entropy T*S EENTRO = -0.02070954 eigenvalues EBANDS = -2564.34412097 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35094289 eV energy without entropy = -444.33023334 energy(sigma->0) = -444.34403970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.5192852E-04 (-0.4402781E-06) number of electron 325.9999814 magnetization augmentation part 9.1588483 magnetization Broyden mixing: rms(total) = 0.63892E-02 rms(broyden)= 0.63884E-02 rms(prec ) = 0.71628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3316 4.5776 2.9303 2.2888 2.2888 2.4441 1.9720 1.4262 1.4262 1.0879 1.0879 1.1609 1.0618 1.0618 0.7394 0.7394 0.8400 0.8400 0.7073 0.7073 0.7204 0.5316 0.5316 0.4387 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36439.71313902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45875893 PAW double counting = 34966.08551276 -34296.54948314 entropy T*S EENTRO = -0.02065789 eigenvalues EBANDS = -2564.09436393 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35099482 eV energy without entropy = -444.33033692 energy(sigma->0) = -444.34410885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.2169650E-04 (-0.6395717E-06) number of electron 325.9999814 magnetization augmentation part 9.1580959 magnetization Broyden mixing: rms(total) = 0.48558E-02 rms(broyden)= 0.48536E-02 rms(prec ) = 0.54542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3263 4.9810 2.9182 2.2911 2.2911 2.2508 1.8939 1.3676 1.3676 1.3402 1.0794 1.0794 1.0774 1.0774 0.7383 0.7383 0.9098 0.9098 0.8103 0.8103 0.4387 0.5316 0.5316 0.6888 0.6888 0.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36439.89539522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46004344 PAW double counting = 34967.03093932 -34297.49472050 entropy T*S EENTRO = -0.02076259 eigenvalues EBANDS = -2563.91349845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35101651 eV energy without entropy = -444.33025392 energy(sigma->0) = -444.34409565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.9020307E-05 (-0.3886396E-06) number of electron 325.9999814 magnetization augmentation part 9.1580959 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21717.60050327 -Hartree energ DENC = -36439.91175362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.46054462 PAW double counting = 34966.73519701 -34297.19933443 entropy T*S EENTRO = -0.02093690 eigenvalues EBANDS = -2563.89711970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35102553 eV energy without entropy = -444.33008863 energy(sigma->0) = -444.34404657 -------------------------------------------------------------------------------------------------------- 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 -89.5380 2 -89.5873 3 -89.5392 4 -89.5515 5 -89.6918 6 -89.7085 7 -89.4099 8 -89.8860 9 -89.4215 10 -89.8781 11 -90.5147 12 -89.5127 13 -89.5537 14 -89.5143 15 -89.5922 16 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49664 7.76633 0.68759 0.001919 -0.003416 0.002130 6.49892 9.75117 4.81879 -0.002297 0.000903 0.005727 0.74786 7.76709 2.09418 0.002350 -0.001114 -0.005695 0.75118 9.69725 3.44747 -0.001520 0.004249 -0.000575 6.54149 13.69311 4.71131 0.005407 -0.089605 -0.062578 0.79197 13.60221 3.34404 -0.003382 -0.010535 0.011015 6.50733 11.59593 0.70658 0.001203 0.008441 -0.005071 6.46839 5.79518 4.78979 0.002005 0.005230 -0.004324 0.75873 11.60214 2.09244 0.001967 -0.003586 0.001935 0.72150 5.77945 3.40606 0.005429 0.002129 0.001748 2.68686 16.63953 5.63179 -0.325567 0.137039 0.572973 6.49508 7.78282 6.11410 0.002031 0.001268 0.007623 6.50671 9.69997 10.17546 -0.004118 0.003362 0.000825 0.74832 7.78430 7.51126 0.004094 0.000307 -0.002914 0.75772 9.75769 8.80036 0.000673 -0.002988 -0.005898 6.51249 13.58881 10.28749 -0.009862 -0.010767 -0.054079 0.75126 13.68782 8.90968 -0.054419 -0.357032 0.323608 6.51133 11.74810 6.10087 -0.000055 -0.008291 -0.004238 6.46837 5.77651 10.21746 0.000377 0.002761 -0.005807 0.75668 11.75013 7.50938 -0.003312 -0.003518 0.006584 0.72087 5.79565 8.83319 0.002176 0.007027 -0.001780 2.66303 7.76510 0.68776 0.002961 -0.000622 0.003647 2.67005 9.74459 4.81532 -0.001914 0.002917 0.002946 4.58010 7.76320 2.09135 -0.003131 0.001459 -0.002009 4.58609 9.69358 3.44337 -0.001894 0.000026 -0.002680 2.72345 13.64703 4.69474 -0.010169 -0.102883 -0.087907 4.63833 13.59848 3.32983 0.009657 -0.058560 -0.000148 2.67116 11.59369 0.71070 0.000356 0.008285 -0.004774 2.63846 5.79282 4.78950 0.000753 0.005007 -0.006593 4.59363 11.59649 2.08543 -0.002143 0.000198 0.010457 4.55362 5.77502 3.40266 0.001885 0.005340 0.005881 2.66502 7.77942 6.11486 -0.000266 0.002961 0.005796 2.66973 9.69902 10.17703 0.001970 0.004166 0.005484 4.58027 7.78439 7.51304 0.003251 -0.000151 -0.005126 4.58858 9.75470 8.80666 -0.003452 -0.001893 0.000812 2.66267 13.58681 10.29659 -0.018727 -0.011703 -0.054999 4.57578 13.64780 8.93306 -0.003453 -0.024630 0.071570 2.67577 11.73140 6.10851 0.002195 -0.009990 0.010454 2.63576 5.77571 10.21803 -0.001834 -0.000262 -0.004214 4.59470 11.73943 7.50570 -0.001589 0.004014 -0.001607 4.55195 5.79584 8.83437 0.004337 0.004520 -0.000561 4.62857 16.66916 8.02707 -0.070058 0.031464 -0.054038 2.76597 15.01480 5.62087 0.196111 0.154115 0.009059 0.85546 14.92991 2.30646 -0.000082 0.009795 0.013221 2.55358 4.49807 5.86985 0.001763 -0.004582 -0.000730 0.63707 4.47146 2.34154 -0.002237 -0.009308 -0.002876 2.76225 14.90674 0.49812 0.017073 0.017690 0.015647 0.83451 15.08357 8.06176 0.477297 0.115966 -0.305475 2.55239 4.46803 0.44560 -0.000063 -0.006956 0.000011 0.63831 4.50427 7.74861 0.000589 -0.008040 0.000229 6.45605 15.08746 5.59832 -0.061772 0.073384 0.069791 4.70499 14.90667 2.27394 -0.010600 0.044183 0.034071 6.38540 4.50235 5.87237 -0.000454 -0.006965 -0.001734 4.47015 4.46609 2.33932 -0.002289 -0.005628 -0.000353 6.60562 14.91891 0.48045 0.007885 0.017305 0.011444 4.53251 15.04464 8.05030 -0.017007 0.068015 -0.048631 6.38607 4.46911 0.44554 -0.001418 -0.004541 0.000298 4.46925 4.50530 7.74908 -0.000271 -0.009491 -0.000505 0.09014 15.02073 1.65401 -0.005496 -0.005780 -0.005927 7.14622 4.41982 6.52473 0.002234 0.002327 -0.001142 1.39553 4.38296 1.68932 0.003371 0.005177 -0.001059 2.00076 15.02227 1.15108 -0.001259 -0.009981 -0.009197 0.14265 15.75564 7.99800 -0.429300 0.265909 0.054512 7.14343 4.38477 1.09997 0.003403 0.003032 -0.002104 1.39948 4.41974 7.09724 0.001631 0.002719 -0.000336 7.19805 15.72320 5.62534 0.058447 0.032669 -0.033200 3.92701 15.01308 1.63812 -0.012486 -0.004674 -0.013974 3.31354 4.41548 6.52284 0.004866 0.003287 -0.000418 5.22774 4.37989 1.68551 0.003511 0.004638 0.002129 5.83963 15.01936 1.13534 0.002729 -0.001261 -0.012483 3.31135 4.38078 1.09758 0.001769 0.003326 0.000716 5.23034 4.42214 7.09726 0.003256 0.002343 0.000712 3.51383 18.42587 6.94403 0.034717 -1.225275 -0.108759 3.60705 17.35242 6.86195 0.038331 0.680695 0.063860 6.18974 17.02108 7.81486 0.058366 0.011252 0.001086 2.98680 17.23146 4.19297 0.252745 0.048197 -0.368946 4.30665 17.24753 9.48072 -0.000685 0.012671 0.011841 1.11895 16.97960 5.82418 -0.216863 0.023423 -0.003314 3.23756 20.08566 7.23101 -0.354924 0.017241 0.319532 4.41762 20.17078 6.16167 0.413276 0.141597 -0.360594 ----------------------------------------------------------------------------------- total drift: -0.012133 -0.051669 -0.007697 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3510255319 eV energy without entropy= -444.3300886340 energy(sigma->0) = -444.34404657 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.164 1.796 6 0.709 0.928 0.150 1.787 7 0.725 0.940 0.059 1.725 8 0.706 0.916 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.629 0.960 0.490 2.078 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.717 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.929 0.151 1.789 17 0.704 0.931 0.173 1.808 18 0.725 0.920 0.056 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.700 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.920 0.166 1.790 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 1.708 36 0.710 0.929 0.152 1.790 37 0.704 0.917 0.165 1.786 38 0.724 0.922 0.056 1.702 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 0.627 0.953 0.484 2.064 43 1.236 2.975 0.005 4.217 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 1.241 2.963 0.010 4.214 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.944 0.010 4.198 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.933 0.009 4.190 56 1.235 2.977 0.005 4.217 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 0.143 63 0.150 0.006 0.000 0.156 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 0.154 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 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.135 0.004 0.000 0.139 74 0.957 2.243 0.007 3.208 75 1.472 3.755 0.005 5.231 76 1.474 3.754 0.006 5.235 77 1.474 3.751 0.006 5.230 78 1.471 3.758 0.005 5.234 79 1.504 3.561 0.005 5.069 80 1.506 3.548 0.004 5.059 -------------------------------------------------- tot 61.81 110.44 5.02 177.27 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): 833.553 User time (sec): 831.565 System time (sec): 1.988 Elapsed time (sec): 833.684 Maximum memory used (kb): 1601020. Average memory used (kb): N/A Minor page faults: 175247 Major page faults: 0 Voluntary context switches: 10079