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 09:10:05 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 0.855 0.541 0.435- 51 1.65 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 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 0.349 0.657 0.522- 76 1.60 78 1.61 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 1 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38 16 0.850 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.37 17 0.099 0.541 0.822- 48 1.60 16 2.35 36 2.37 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 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.35 25 2.36 4 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 0.599 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 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.37 31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.598 0.539 0.824- 56 1.65 36 2.36 16 2.37 40 2.38 38 0.349 0.463 0.563- 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 0.692- 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 0.602 0.659 0.740- 77 1.60 75 1.61 56 1.64 74 1.69 43 0.356 0.592 0.520- 11 1.63 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.69 45 0.333 0.178 0.541- 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 0.114 0.595 0.749- 63 1.02 17 1.60 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.847 0.595 0.520- 66 0.98 5 1.65 52 0.615 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.594 0.743- 42 1.64 37 1.65 57 0.834 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 0.152- 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 0.025 0.624 0.733- 48 1.02 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.521- 51 0.98 67 0.513 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 0.457 0.729 0.641- 74 1.10 74 0.468 0.686 0.634- 73 1.10 11 1.69 42 1.69 75 0.806 0.673 0.721- 42 1.61 76 0.376 0.681 0.387- 11 1.60 77 0.559 0.681 0.875- 42 1.60 78 0.145 0.669 0.544- 11 1.61 79 0.425 0.793 0.666- 80 1.70 80 0.572 0.779 0.554- 79 1.70 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) 0.848019380 0.306838620 0.063270830 0.848368540 0.385073740 0.444617040 0.097845270 0.306821870 0.193130260 0.098259330 0.382997590 0.318023930 0.854594900 0.540937000 0.435314170 0.103298490 0.537160490 0.308005780 0.848856060 0.458056680 0.065367880 0.844345050 0.228995870 0.442031880 0.099041220 0.458183640 0.192951630 0.094360210 0.228349470 0.314182880 0.349005710 0.656906650 0.522028730 0.847957400 0.307448020 0.564287090 0.849143600 0.383251260 0.938953490 0.097961230 0.307683370 0.693364200 0.099137150 0.385709380 0.812176940 0.850237530 0.536696750 0.949443240 0.098648270 0.540607960 0.822355550 0.849949140 0.463953280 0.562519240 0.844346480 0.228255120 0.942781000 0.099099200 0.464318410 0.692606560 0.094353610 0.229077240 0.815031060 0.347804090 0.306803080 0.063310870 0.348692680 0.384745800 0.444227800 0.597950300 0.306770270 0.192913090 0.598763740 0.382966130 0.317721310 0.354530890 0.538915530 0.433442930 0.605424280 0.537748020 0.308166230 0.349372970 0.457942540 0.066021000 0.344467520 0.228858960 0.441987360 0.599835930 0.458441850 0.193593150 0.594430940 0.228278530 0.313952600 0.347946570 0.307262220 0.564312550 0.348830490 0.383238930 0.939165820 0.597960690 0.307562780 0.693316440 0.599012610 0.385403530 0.812495380 0.348378790 0.536573100 0.950534780 0.597625780 0.539303690 0.823500760 0.349481330 0.463190300 0.563192180 0.344247160 0.228233580 0.942850690 0.599847440 0.463742770 0.692333310 0.594278270 0.229018370 0.815084970 0.602002670 0.658969750 0.740353340 0.355754920 0.592425760 0.520259400 0.111841250 0.589524950 0.212243340 0.333450200 0.177677010 0.541441990 0.083323400 0.176694690 0.216052100 0.360897100 0.588731040 0.046094820 0.114238250 0.595301130 0.749006600 0.333322720 0.176624730 0.041103010 0.083538360 0.178154170 0.714847490 0.846512090 0.595139200 0.519900440 0.614522260 0.588968520 0.209601110 0.833440760 0.177897930 0.541710010 0.583559090 0.176602280 0.215871700 0.862003720 0.589235330 0.044262280 0.592053070 0.594378030 0.742854390 0.833558490 0.176657660 0.041074460 0.583423820 0.178087750 0.714944720 0.011936490 0.593273050 0.152071020 0.932704500 0.174630270 0.601910290 0.182301510 0.173189200 0.155873410 0.261410260 0.593295170 0.106318880 0.025359130 0.624315180 0.733288920 0.932409370 0.173278880 0.101429820 0.182885730 0.174740740 0.654781160 0.941539350 0.620993470 0.521395210 0.512834610 0.593198990 0.151015110 0.432587770 0.174399190 0.601707870 0.682442900 0.173160280 0.155570550 0.762237730 0.593215930 0.104858340 0.432356080 0.173163780 0.101263210 0.682741270 0.174766640 0.654809210 0.456534630 0.729339840 0.641144530 0.468490500 0.686015050 0.633580340 0.805542440 0.673203070 0.721280000 0.375966580 0.680785040 0.386667450 0.559125330 0.680895720 0.875340830 0.144802100 0.669395200 0.543874640 0.424871610 0.792907250 0.666334620 0.571810390 0.778880040 0.553548130 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) 0.84801938 0.30683862 0.06327083 0.84836854 0.38507374 0.44461704 0.09784527 0.30682187 0.19313026 0.09825933 0.38299759 0.31802393 0.85459490 0.54093700 0.43531417 0.10329849 0.53716049 0.30800578 0.84885606 0.45805668 0.06536788 0.84434505 0.22899587 0.44203188 0.09904122 0.45818364 0.19295163 0.09436021 0.22834947 0.31418288 0.34900571 0.65690665 0.52202873 0.84795740 0.30744802 0.56428709 0.84914360 0.38325126 0.93895349 0.09796123 0.30768337 0.69336420 0.09913715 0.38570938 0.81217694 0.85023753 0.53669675 0.94944324 0.09864827 0.54060796 0.82235555 0.84994914 0.46395328 0.56251924 0.84434648 0.22825512 0.94278100 0.09909920 0.46431841 0.69260656 0.09435361 0.22907724 0.81503106 0.34780409 0.30680308 0.06331087 0.34869268 0.38474580 0.44422780 0.59795030 0.30677027 0.19291309 0.59876374 0.38296613 0.31772131 0.35453089 0.53891553 0.43344293 0.60542428 0.53774802 0.30816623 0.34937297 0.45794254 0.06602100 0.34446752 0.22885896 0.44198736 0.59983593 0.45844185 0.19359315 0.59443094 0.22827853 0.31395260 0.34794657 0.30726222 0.56431255 0.34883049 0.38323893 0.93916582 0.59796069 0.30756278 0.69331644 0.59901261 0.38540353 0.81249538 0.34837879 0.53657310 0.95053478 0.59762578 0.53930369 0.82350076 0.34948133 0.46319030 0.56319218 0.34424716 0.22823358 0.94285069 0.59984744 0.46374277 0.69233331 0.59427827 0.22901837 0.81508497 0.60200267 0.65896975 0.74035334 0.35575492 0.59242576 0.52025940 0.11184125 0.58952495 0.21224334 0.33345020 0.17767701 0.54144199 0.08332340 0.17669469 0.21605210 0.36089710 0.58873104 0.04609482 0.11423825 0.59530113 0.74900660 0.33332272 0.17662473 0.04110301 0.08353836 0.17815417 0.71484749 0.84651209 0.59513920 0.51990044 0.61452226 0.58896852 0.20960111 0.83344076 0.17789793 0.54171001 0.58355909 0.17660228 0.21587170 0.86200372 0.58923533 0.04426228 0.59205307 0.59437803 0.74285439 0.83355849 0.17665766 0.04107446 0.58342382 0.17808775 0.71494472 0.01193649 0.59327305 0.15207102 0.93270450 0.17463027 0.60191029 0.18230151 0.17318920 0.15587341 0.26141026 0.59329517 0.10631888 0.02535913 0.62431518 0.73328892 0.93240937 0.17327888 0.10142982 0.18288573 0.17474074 0.65478116 0.94153935 0.62099347 0.52139521 0.51283461 0.59319899 0.15101511 0.43258777 0.17439919 0.60170787 0.68244290 0.17316028 0.15557055 0.76223773 0.59321593 0.10485834 0.43235608 0.17316378 0.10126321 0.68274127 0.17476664 0.65480921 0.45653463 0.72933984 0.64114453 0.46849050 0.68601505 0.63358034 0.80554244 0.67320307 0.72128000 0.37596658 0.68078504 0.38666745 0.55912533 0.68089572 0.87534083 0.14480210 0.66939520 0.54387464 0.42487161 0.79290725 0.66633462 0.57181039 0.77888004 0.55354813 position of ions in cartesian coordinates (Angst): 6.49845731 7.77105626 0.68568244 6.50113296 9.75245455 4.81843046 0.74979809 7.77063204 2.09300284 0.75297107 9.69987356 3.44650802 6.54884618 13.69987865 4.71761284 0.79158666 13.60423400 3.33793872 6.50486887 11.60083509 0.70840871 6.47030055 5.79959520 4.79041441 0.75896277 11.60405050 2.09106698 0.72309173 5.78322435 3.40488156 2.67446566 16.63694920 5.65736107 6.49798235 7.78649004 6.11532591 6.50707232 9.70629806 10.17568310 0.75068670 7.79245057 7.51416811 0.75969789 9.76855290 8.80177266 6.51545522 13.59248923 10.28936325 0.75595156 13.69154532 8.91208091 6.51324525 11.75017356 6.09616726 6.47031151 5.78083482 10.21716282 0.75940708 11.75942092 7.50595737 0.72304115 5.80165600 8.83270351 2.66525752 7.77015616 0.68611636 2.67206688 9.74414908 4.81421217 4.58215294 7.76932521 2.09064931 4.58838642 9.69907680 3.44322844 2.71680566 13.64868250 4.69733373 4.63942680 13.61911390 3.33967756 2.67728001 11.59794436 0.71548674 2.63968905 5.79612779 4.78993194 4.59660272 11.61058998 2.09801930 4.55518374 5.78142771 3.40238595 2.66634936 7.78178444 6.11560183 2.67312293 9.70598579 10.17798417 4.58223256 7.78939648 7.51365052 4.59029353 9.76080688 8.80522368 2.66966151 13.58935765 10.30119255 4.57966611 13.65851311 8.92449185 2.67811038 11.73085018 6.10346008 2.63800041 5.78028929 10.21791807 4.59669092 11.74484214 7.50299609 4.55401381 5.80016504 8.83328774 4.61320666 16.68919968 8.02340164 2.72618553 15.00389328 5.63818639 0.85705068 14.93042679 2.30013626 2.55526223 4.49988349 5.86774762 0.63851555 4.47500506 2.34141278 2.76559057 14.91032007 0.49954155 0.87541913 15.07671548 8.11717927 2.55428534 4.47323324 0.44544401 0.64016281 4.51196814 7.74698811 6.48690680 15.07261441 5.63429624 4.70914553 14.91633453 2.27150173 6.38673989 4.50547855 5.87065222 4.47187166 4.47266466 2.33945774 6.60562071 14.92309181 0.47968184 4.53696188 15.05333686 8.05050617 6.38764206 4.47406723 0.44513460 4.47083508 4.51028597 7.74804182 0.09147052 15.02535192 1.64803318 7.14740785 4.42272114 6.52305831 1.39699470 4.38622432 1.68924067 2.00321296 15.02591213 1.15220535 0.19432955 15.81153111 7.94684268 7.14514624 4.38849557 1.09922133 1.40147164 4.42551893 7.09603367 7.21511019 15.72740482 5.65049545 3.92990290 15.02347626 1.63659001 3.31496334 4.41686877 6.52086463 5.22962819 4.38549188 1.68595850 5.84110395 15.02390529 1.13637709 3.31318788 4.38558053 1.09741574 5.23191463 4.42617488 7.09633766 3.49847052 18.47140666 6.94824997 3.59008955 17.37415436 6.86627488 6.17295227 17.04967559 7.81669889 2.88106950 17.24169808 4.19041569 4.28463332 17.24450118 9.48629616 1.10963297 16.95323671 5.89411088 3.25583363 20.08132759 7.22124152 4.38184020 19.72607167 5.99894501 -------------------------------------------------------------------------------------------------------- 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 810242. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9227. 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 2368 Maximum index for augmentation-charges 4214 (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) : 0.2089123E+04 (-0.1160651E+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 = 22018.38326509 -Hartree energ DENC = -36202.88640376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69416778 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01018852 eigenvalues EBANDS = -536.16601858 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.12255194 eV energy without entropy = 2089.11236342 energy(sigma->0) = 2089.11915577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229497E+04 (-0.2141538E+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 = 22018.38326509 -Hartree energ DENC = -36202.88640376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69416778 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00562709 eigenvalues EBANDS = -2765.65886768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.37485859 eV energy without entropy = -140.38048568 energy(sigma->0) = -140.37673428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.3221609E+03 (-0.3170865E+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 = 22018.38326509 -Hartree energ DENC = -36202.88640376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69416778 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02877006 eigenvalues EBANDS = -3087.78541768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.53580573 eV energy without entropy = -462.50703568 energy(sigma->0) = -462.52621572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1343695E+02 (-0.1338093E+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 = 22018.38326509 -Hartree energ DENC = -36202.88640376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69416778 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03081405 eigenvalues EBANDS = -3101.22032660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.97275864 eV energy without entropy = -475.94194459 energy(sigma->0) = -475.96248729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4753349E+00 (-0.4750200E+00) number of electron 325.9999837 magnetization augmentation part 12.3345250 magnetization Broyden mixing: rms(total) = 0.43317E+01 rms(broyden)= 0.43287E+01 rms(prec ) = 0.45341E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36202.88640376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69416778 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03079689 eigenvalues EBANDS = -3101.69567869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.44809357 eV energy without entropy = -476.41729669 energy(sigma->0) = -476.43782794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2196559E+02 (-0.1487639E+02) number of electron 325.9999804 magnetization augmentation part 7.8776760 magnetization Broyden mixing: rms(total) = 0.40887E+01 rms(broyden)= 0.40868E+01 rms(prec ) = 0.44883E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5424 0.5424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36589.73230173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.89820727 PAW double counting = 19970.89935929 -19302.49077770 entropy T*S EENTRO = 0.01705611 eigenvalues EBANDS = -2713.33918991 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.48250738 eV energy without entropy = -454.49956349 energy(sigma->0) = -454.48819275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1490451E+01 (-0.4220241E+01) number of electron 325.9999865 magnetization augmentation part 9.6161267 magnetization Broyden mixing: rms(total) = 0.21989E+01 rms(broyden)= 0.21964E+01 rms(prec ) = 0.23379E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7623 1.1614 0.3632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36629.55781271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.32653640 PAW double counting = 23613.13926954 -22942.71187911 entropy T*S EENTRO = -0.02240429 eigenvalues EBANDS = -2672.43090586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.99205673 eV energy without entropy = -452.96965244 energy(sigma->0) = -452.98458863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.6876894E+01 (-0.9289108E+00) number of electron 325.9999859 magnetization augmentation part 9.6661101 magnetization Broyden mixing: rms(total) = 0.13313E+01 rms(broyden)= 0.13312E+01 rms(prec ) = 0.14719E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1235 0.4058 0.9452 2.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36676.09842523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.17566455 PAW double counting = 29132.48868485 -28463.03420763 entropy T*S EENTRO = -0.01744858 eigenvalues EBANDS = -2622.89457027 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.11516300 eV energy without entropy = -446.09771442 energy(sigma->0) = -446.10934681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.1397139E+01 (-0.1660332E+01) number of electron 325.9999809 magnetization augmentation part 8.5604150 magnetization Broyden mixing: rms(total) = 0.14968E+01 rms(broyden)= 0.14884E+01 rms(prec ) = 0.16155E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9020 1.9751 0.9732 0.3623 0.2973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36702.13680202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.79283575 PAW double counting = 35069.05173397 -34400.87280895 entropy T*S EENTRO = -0.07910123 eigenvalues EBANDS = -2603.53329931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.51230249 eV energy without entropy = -447.43320126 energy(sigma->0) = -447.48593541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1299116E+01 (-0.3534893E+00) number of electron 325.9999821 magnetization augmentation part 8.8081548 magnetization Broyden mixing: rms(total) = 0.10892E+01 rms(broyden)= 0.10875E+01 rms(prec ) = 0.11420E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8084 1.9748 0.9614 0.4046 0.3506 0.3506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36704.00750166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.47524404 PAW double counting = 34997.16452446 -34328.61165621 entropy T*S EENTRO = 0.02553594 eigenvalues EBANDS = -2600.52447208 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.21318621 eV energy without entropy = -446.23872214 energy(sigma->0) = -446.22169819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.2246750E+00 (-0.1872540E-01) number of electron 325.9999819 magnetization augmentation part 8.8350599 magnetization Broyden mixing: rms(total) = 0.10179E+01 rms(broyden)= 0.10178E+01 rms(prec ) = 0.10725E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 1.9088 0.8813 0.8813 0.9078 0.3963 0.3963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36702.54087801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54818362 PAW double counting = 34929.52922027 -34260.87862656 entropy T*S EENTRO = 0.02777209 eigenvalues EBANDS = -2601.93932189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.98851118 eV energy without entropy = -446.01628327 energy(sigma->0) = -445.99776855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.7079057E+00 (-0.3956431E-01) number of electron 325.9999820 magnetization augmentation part 8.8451362 magnetization Broyden mixing: rms(total) = 0.78580E+00 rms(broyden)= 0.78578E+00 rms(prec ) = 0.84067E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1572 2.2928 2.2928 1.0248 1.0248 0.4365 0.5144 0.5144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36700.63701862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.61238123 PAW double counting = 34374.91073360 -33705.97361949 entropy T*S EENTRO = 0.02882620 eigenvalues EBANDS = -2603.48704768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.28060545 eV energy without entropy = -445.30943166 energy(sigma->0) = -445.29021419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.9885028E+00 (-0.3029619E+00) number of electron 325.9999831 magnetization augmentation part 9.1217999 magnetization Broyden mixing: rms(total) = 0.43193E+00 rms(broyden)= 0.43026E+00 rms(prec ) = 0.44201E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 2.3567 1.1471 1.1471 1.0980 1.0980 0.4359 0.5227 0.5227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36699.17095895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13381424 PAW double counting = 33757.12963151 -33087.53430778 entropy T*S EENTRO = -0.02747551 eigenvalues EBANDS = -2605.08794546 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29210264 eV energy without entropy = -444.26462714 energy(sigma->0) = -444.28294414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.4426193E-01 (-0.7636811E-01) number of electron 325.9999821 magnetization augmentation part 8.9423181 magnetization Broyden mixing: rms(total) = 0.32505E+00 rms(broyden)= 0.32370E+00 rms(prec ) = 0.38677E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9542 2.3859 1.1973 1.1973 1.0488 1.0488 0.5363 0.5363 0.4427 0.1945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36703.77248830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12673067 PAW double counting = 34502.04828430 -33832.55714849 entropy T*S EENTRO = 0.01494785 eigenvalues EBANDS = -2600.37330605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24784072 eV energy without entropy = -444.26278857 energy(sigma->0) = -444.25282333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.5450382E-01 (-0.4037637E-02) number of electron 325.9999822 magnetization augmentation part 8.9774721 magnetization Broyden mixing: rms(total) = 0.28676E+00 rms(broyden)= 0.28675E+00 rms(prec ) = 0.34169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9273 2.3885 1.1885 1.1885 1.0032 1.0032 0.4324 0.5284 0.5284 0.5060 0.5060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36705.19498238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09535766 PAW double counting = 34572.14219124 -33902.65145359 entropy T*S EENTRO = -0.00056269 eigenvalues EBANDS = -2598.84902644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.19333689 eV energy without entropy = -444.19277421 energy(sigma->0) = -444.19314933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) : 0.7667380E-01 (-0.1131114E-02) number of electron 325.9999827 magnetization augmentation part 9.0607067 magnetization Broyden mixing: rms(total) = 0.15400E+00 rms(broyden)= 0.15295E+00 rms(prec ) = 0.18174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9518 2.3637 1.2992 1.2992 0.7761 0.7761 0.9017 0.8446 0.8446 0.4275 0.4689 0.4689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36708.29016305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09908889 PAW double counting = 34633.95097728 -33964.43807029 entropy T*S EENTRO = -0.02334606 eigenvalues EBANDS = -2595.68028916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11666309 eV energy without entropy = -444.09331703 energy(sigma->0) = -444.10888107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2645905E-01 (-0.1279517E-02) number of electron 325.9999828 magnetization augmentation part 9.0813789 magnetization Broyden mixing: rms(total) = 0.10791E+00 rms(broyden)= 0.10757E+00 rms(prec ) = 0.12911E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 2.3426 1.7476 1.7476 1.3508 0.9955 0.9504 0.9504 0.6507 0.6507 0.4292 0.4900 0.4900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36712.05922041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09275295 PAW double counting = 34788.33986523 -34118.82003085 entropy T*S EENTRO = -0.02244150 eigenvalues EBANDS = -2591.88626878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09020404 eV energy without entropy = -444.06776255 energy(sigma->0) = -444.08272355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6131757E-03 (-0.6850673E-02) number of electron 325.9999838 magnetization augmentation part 9.2592221 magnetization Broyden mixing: rms(total) = 0.27348E+00 rms(broyden)= 0.27020E+00 rms(prec ) = 0.29816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0028 2.2863 1.7465 1.7465 1.5691 0.9691 0.8833 0.8833 0.6961 0.6961 0.4285 0.4854 0.4854 0.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36720.45839518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07113002 PAW double counting = 34994.04520360 -34324.49338398 entropy T*S EENTRO = -0.05717784 eigenvalues EBANDS = -2583.46210679 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08959087 eV energy without entropy = -444.03241303 energy(sigma->0) = -444.07053159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1649931E-01 (-0.2458344E-02) number of electron 325.9999837 magnetization augmentation part 9.2443808 magnetization Broyden mixing: rms(total) = 0.20468E+00 rms(broyden)= 0.20468E+00 rms(prec ) = 0.22581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9324 2.2986 1.7495 1.7495 1.5228 0.9933 0.8726 0.8726 0.7017 0.7017 0.4285 0.4854 0.4854 0.1282 0.0632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36720.55864549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07657202 PAW double counting = 34990.08002590 -34320.52958908 entropy T*S EENTRO = -0.05165075 eigenvalues EBANDS = -2583.35494347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07309156 eV energy without entropy = -444.02144081 energy(sigma->0) = -444.05587464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4552025E-02 (-0.1068421E-03) number of electron 325.9999836 magnetization augmentation part 9.2311808 magnetization Broyden mixing: rms(total) = 0.17212E+00 rms(broyden)= 0.17210E+00 rms(prec ) = 0.18999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9420 2.3516 1.7392 1.7392 1.4328 1.2377 0.7861 0.7861 0.8641 0.4213 0.4213 0.6177 0.4741 0.4741 0.4225 0.3627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36720.66393043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.08508428 PAW double counting = 34998.71083668 -34329.16674493 entropy T*S EENTRO = -0.04839899 eigenvalues EBANDS = -2583.25052543 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06853953 eV energy without entropy = -444.02014055 energy(sigma->0) = -444.05240654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2384 total energy-change (2. order) : 0.2728487E-02 (-0.2089733E-03) number of electron 325.9999834 magnetization augmentation part 9.2018683 magnetization Broyden mixing: rms(total) = 0.10793E+00 rms(broyden)= 0.10770E+00 rms(prec ) = 0.11875E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0296 2.4947 2.4947 1.7865 1.7865 1.0079 1.0079 0.9028 0.9028 0.8523 0.5868 0.5868 0.4296 0.4930 0.4930 0.3241 0.3241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36722.01486982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.13660280 PAW double counting = 34995.84319699 -34326.31138500 entropy T*S EENTRO = -0.04117414 eigenvalues EBANDS = -2581.94332117 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.06581104 eV energy without entropy = -444.02463690 energy(sigma->0) = -444.05208633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.8251346E-02 (-0.3033675E-03) number of electron 325.9999834 magnetization augmentation part 9.1916984 magnetization Broyden mixing: rms(total) = 0.83308E-01 rms(broyden)= 0.83253E-01 rms(prec ) = 0.93220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 2.5701 2.5701 1.8069 1.8069 1.1460 1.1460 0.9022 0.9022 0.9226 0.6399 0.5733 0.5733 0.4301 0.5026 0.5026 0.3415 0.3415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36724.63195312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18807405 PAW double counting = 34965.71503388 -34296.18434556 entropy T*S EENTRO = -0.03925546 eigenvalues EBANDS = -2579.38675549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07406239 eV energy without entropy = -444.03480693 energy(sigma->0) = -444.06097724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1229308E-02 (-0.9719239E-04) number of electron 325.9999833 magnetization augmentation part 9.1767514 magnetization Broyden mixing: rms(total) = 0.47391E-01 rms(broyden)= 0.47206E-01 rms(prec ) = 0.53414E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 2.5696 2.5696 1.8346 1.8346 1.1979 1.1979 1.1595 0.8828 0.8828 0.8234 0.8234 0.5477 0.5477 0.4299 0.4952 0.4952 0.3414 0.3414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36725.09242039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20629247 PAW double counting = 34965.92561448 -34296.39636988 entropy T*S EENTRO = -0.03382285 eigenvalues EBANDS = -2578.94972483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07529170 eV energy without entropy = -444.04146885 energy(sigma->0) = -444.06401742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2759208E-02 (-0.6413658E-04) number of electron 325.9999833 magnetization augmentation part 9.1654969 magnetization Broyden mixing: rms(total) = 0.25860E-01 rms(broyden)= 0.25697E-01 rms(prec ) = 0.29684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0714 2.8012 2.3825 1.9068 1.9068 1.5499 1.1348 1.1348 1.0780 0.9181 0.9181 0.6988 0.6988 0.5610 0.5610 0.4299 0.4971 0.4971 0.3408 0.3408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36725.87063806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23254088 PAW double counting = 34970.67478013 -34301.15645292 entropy T*S EENTRO = -0.03076060 eigenvalues EBANDS = -2578.19265964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07805091 eV energy without entropy = -444.04729031 energy(sigma->0) = -444.06779737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2296 total energy-change (2. order) :-0.9693706E-03 (-0.2259613E-04) number of electron 325.9999832 magnetization augmentation part 9.1536406 magnetization Broyden mixing: rms(total) = 0.58151E-02 rms(broyden)= 0.48756E-02 rms(prec ) = 0.57397E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1002 2.9743 2.2525 2.2525 1.8890 1.8890 1.1563 1.1563 0.9566 0.9566 0.8492 0.8492 0.8844 0.7218 0.5561 0.5561 0.4299 0.4964 0.4964 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36726.13577267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24766167 PAW double counting = 34955.59657916 -34286.08255802 entropy T*S EENTRO = -0.02707414 eigenvalues EBANDS = -2577.94299558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07902028 eV energy without entropy = -444.05194614 energy(sigma->0) = -444.06999556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1416302E-02 (-0.2817350E-04) number of electron 325.9999832 magnetization augmentation part 9.1490998 magnetization Broyden mixing: rms(total) = 0.60383E-02 rms(broyden)= 0.58718E-02 rms(prec ) = 0.62708E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 2.8367 2.8367 1.9152 1.9152 2.1676 1.1020 1.1020 1.1361 1.1361 0.8977 0.8977 0.8403 0.6957 0.6957 0.5591 0.5591 0.4299 0.4969 0.4969 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36726.57939482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25457366 PAW double counting = 34948.18835407 -34278.67575423 entropy T*S EENTRO = -0.02595662 eigenvalues EBANDS = -2577.50739795 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08043658 eV energy without entropy = -444.05447996 energy(sigma->0) = -444.07178437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.4675657E-03 (-0.5567580E-05) number of electron 325.9999832 magnetization augmentation part 9.1507943 magnetization Broyden mixing: rms(total) = 0.23052E-02 rms(broyden)= 0.22986E-02 rms(prec ) = 0.25851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1473 3.5405 2.9149 1.9105 1.9105 1.9885 1.1009 1.1009 1.2334 1.2334 0.9880 0.9880 0.7890 0.7890 0.7674 0.7674 0.5569 0.5569 0.4299 0.4966 0.4966 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36726.81574444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25156531 PAW double counting = 34945.64815886 -34276.13447239 entropy T*S EENTRO = -0.02653288 eigenvalues EBANDS = -2577.26901790 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08090415 eV energy without entropy = -444.05437126 energy(sigma->0) = -444.07205985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.3500437E-03 (-0.7783165E-05) number of electron 325.9999832 magnetization augmentation part 9.1521984 magnetization Broyden mixing: rms(total) = 0.42888E-02 rms(broyden)= 0.42786E-02 rms(prec ) = 0.47001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1795 3.8907 2.6205 1.9146 1.9146 2.0869 2.0869 1.0904 1.0904 1.0638 1.0638 1.1157 0.8365 0.8365 0.7816 0.7581 0.7581 0.5574 0.5574 0.4299 0.4967 0.4967 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36727.05113353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24991489 PAW double counting = 34937.96119024 -34268.44516845 entropy T*S EENTRO = -0.02688438 eigenvalues EBANDS = -2577.03431226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08125419 eV energy without entropy = -444.05436981 energy(sigma->0) = -444.07229273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1207499E-03 (-0.2115143E-05) number of electron 325.9999832 magnetization augmentation part 9.1504920 magnetization Broyden mixing: rms(total) = 0.19671E-02 rms(broyden)= 0.19405E-02 rms(prec ) = 0.20322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2589 5.1544 2.6984 2.3660 2.3660 1.9032 1.9032 1.4863 1.0871 1.0871 1.0488 1.0488 0.8473 0.8473 0.8879 0.7644 0.7644 0.7325 0.5573 0.5573 0.4299 0.4967 0.4967 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36727.20080308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24965368 PAW double counting = 34938.66029919 -34269.14361643 entropy T*S EENTRO = -0.02630706 eigenvalues EBANDS = -2576.88574053 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08137494 eV energy without entropy = -444.05506788 energy(sigma->0) = -444.07260592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1432 total energy-change (2. order) :-0.1474895E-03 (-0.2682907E-05) number of electron 325.9999832 magnetization augmentation part 9.1501859 magnetization Broyden mixing: rms(total) = 0.27277E-02 rms(broyden)= 0.27113E-02 rms(prec ) = 0.29425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 5.3052 2.9217 1.9091 1.9091 2.0790 2.0790 1.7995 1.0869 1.0869 1.1169 1.1169 0.9644 0.9644 0.8414 0.8414 0.7411 0.7411 0.7299 0.5573 0.5573 0.4299 0.4967 0.4967 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36727.26802522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24641037 PAW double counting = 34933.93335908 -34264.41507661 entropy T*S EENTRO = -0.02596876 eigenvalues EBANDS = -2576.81736058 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08152243 eV energy without entropy = -444.05555366 energy(sigma->0) = -444.07286617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2399152E-04 (-0.7988077E-06) number of electron 325.9999832 magnetization augmentation part 9.1495347 magnetization Broyden mixing: rms(total) = 0.44373E-02 rms(broyden)= 0.44294E-02 rms(prec ) = 0.48795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 5.1863 3.1736 2.4303 1.9038 1.9038 1.9759 1.9759 1.0896 1.0896 1.0767 1.0767 0.9856 0.9856 0.8410 0.8410 0.7532 0.7532 0.7546 0.7546 0.5573 0.5573 0.4299 0.4967 0.4967 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36727.25569375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24626440 PAW double counting = 34933.13901375 -34263.62046219 entropy T*S EENTRO = -0.02570435 eigenvalues EBANDS = -2576.83010358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08154642 eV energy without entropy = -444.05584207 energy(sigma->0) = -444.07297830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.5281374E-05 (-0.2960026E-06) number of electron 325.9999832 magnetization augmentation part 9.1495347 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22018.38326509 -Hartree energ DENC = -36727.27452195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24616938 PAW double counting = 34933.75059451 -34264.23161059 entropy T*S EENTRO = -0.02578123 eigenvalues EBANDS = -2576.81154111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.08155170 eV energy without entropy = -444.05577047 energy(sigma->0) = -444.07295796 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.721E-01 ----------------------------------------------------------------------------------------------- -.846E+02 0.103E+02 0.580E+01 -.568E-13 0.114E-12 0.568E-13 0.845E+02 -.107E+02 -.581E+01 0.627E-02 0.436E+00 -.230E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49846 7.77106 0.68568 -0.000327 -0.004602 -0.003754 6.50113 9.75245 4.81843 -0.004032 0.000053 0.013070 0.74980 7.77063 2.09300 0.001344 -0.003092 0.001886 0.75297 9.69987 3.44651 -0.004367 0.004881 -0.009013 6.54885 13.69988 4.71761 0.012236 -0.083549 -0.066311 0.79159 13.60423 3.33794 -0.001176 0.002601 -0.000113 6.50487 11.60084 0.70841 0.000284 0.010451 -0.016130 6.47030 5.79960 4.79041 0.001452 0.001110 0.002853 0.75896 11.60405 2.09107 0.003181 -0.003106 0.011213 0.72309 5.78322 3.40488 0.002903 -0.003271 -0.003427 2.67447 16.63695 5.65736 -0.377649 0.490344 0.122071 6.49798 7.78649 6.11533 0.006190 0.000445 0.000121 6.50707 9.70630 10.17568 -0.000888 0.002324 0.009332 0.75069 7.79245 7.51417 0.006087 -0.002322 0.013158 0.75970 9.76855 8.80177 0.000110 -0.006929 -0.024675 6.51546 13.59249 10.28936 -0.045946 -0.010540 -0.022407 0.75595 13.69155 8.91208 -0.121000 -1.008228 0.695594 6.51325 11.75017 6.09617 -0.000956 -0.012482 -0.015098 6.47031 5.78083 10.21716 0.005471 -0.000051 0.001277 0.75941 11.75942 7.50596 -0.011327 -0.030416 0.031466 0.72304 5.80166 8.83270 0.004173 0.003235 -0.011677 2.66526 7.77016 0.68612 0.003259 -0.003038 -0.003493 2.67207 9.74415 4.81421 -0.000707 0.001641 0.009436 4.58215 7.76933 2.09065 -0.002780 -0.001255 0.004075 4.58839 9.69908 3.44323 -0.000691 -0.000817 -0.009429 2.71681 13.64868 4.69733 0.002404 -0.051849 -0.084859 4.63943 13.61911 3.33968 0.015639 -0.079458 -0.036013 2.67728 11.59794 0.71549 0.010675 0.018746 -0.013720 2.63969 5.79613 4.78993 0.002530 0.000335 0.000589 4.59660 11.61059 2.09802 -0.001232 -0.014095 0.008778 4.55518 5.78143 3.40239 0.001406 0.002799 -0.000163 2.66635 7.78178 6.11560 0.000513 0.000209 0.000358 2.67312 9.70599 10.17798 0.000403 0.003046 0.013002 4.58223 7.78940 7.51365 0.005953 0.001573 0.006363 4.59029 9.76081 8.80522 -0.001404 -0.001659 -0.009305 2.66966 13.58936 10.30119 -0.015649 -0.039177 -0.018976 4.57967 13.65851 8.92449 -0.013043 -0.020864 0.077331 2.67811 11.73085 6.10346 0.000394 -0.008071 0.002795 2.63800 5.78029 10.21792 0.001335 -0.001022 0.001957 4.59669 11.74484 7.50300 -0.000487 0.008792 0.018965 4.55401 5.80017 8.83329 0.005706 0.002261 -0.006788 4.61321 16.68920 8.02340 -0.125536 0.064256 0.007724 2.72619 15.00389 5.63819 0.347642 0.240779 -0.020596 0.85705 14.93043 2.30014 -0.008480 -0.009602 0.016097 2.55526 4.49988 5.86775 0.003359 0.002020 -0.000523 0.63852 4.47501 2.34141 -0.000848 -0.002295 -0.002100 2.76559 14.91032 0.49954 0.018374 -0.004673 0.002568 0.87542 15.07672 8.11718 -0.862437 2.445783 -1.063564 2.55429 4.47323 0.44544 0.001565 -0.000573 0.000440 0.64016 4.51197 7.74699 0.001025 -0.004885 -0.000145 6.48691 15.07261 5.63430 -0.023309 0.123276 0.091459 4.70915 14.91633 2.27150 -0.025303 0.032376 0.066168 6.38674 4.50548 5.87065 0.001005 0.000588 -0.001032 4.47187 4.47266 2.33946 -0.000716 0.002091 0.000962 6.60562 14.92309 0.47968 0.019474 -0.005645 -0.006836 4.53696 15.05334 8.05051 -0.012204 0.192000 -0.096360 6.38764 4.47407 0.44513 0.000133 0.002159 0.000892 4.47084 4.51029 7.74804 0.000732 -0.002984 -0.000079 0.09147 15.02535 1.64803 -0.000575 -0.004309 0.001234 7.14741 4.42272 6.52306 0.001654 -0.001680 -0.001103 1.39699 4.38622 1.68924 0.002107 0.000297 0.000484 2.00321 15.02591 1.15221 -0.000883 -0.002791 -0.007161 0.19433 15.81153 7.94684 0.955157 -1.299729 0.415776 7.14515 4.38850 1.09922 0.002272 -0.001614 -0.002649 1.40147 4.42552 7.09603 0.000193 -0.001778 0.001861 7.21511 15.72740 5.65050 0.021898 0.007358 -0.080970 3.92990 15.02348 1.63659 -0.009359 0.000602 -0.006227 3.31496 4.41687 6.52086 0.003694 -0.001057 -0.001064 5.22963 4.38549 1.68596 0.001526 0.000283 0.003747 5.84110 15.02391 1.13638 -0.003674 0.008949 -0.011401 3.31319 4.38558 1.09742 0.000695 -0.000763 0.000011 5.23191 4.42617 7.09634 0.002009 -0.002670 0.002176 3.49847 18.47141 6.94825 0.062970 -1.612488 -0.181120 3.59009 17.37415 6.86627 -0.003322 0.387474 0.270721 6.17295 17.04968 7.81670 0.100077 -0.043811 0.003306 2.88107 17.24170 4.19042 0.311108 -0.247288 0.080392 4.28463 17.24450 9.48630 0.027575 -0.021640 -0.010011 1.10963 16.95324 5.89411 -0.509810 0.016426 0.053246 3.25583 20.08133 7.22124 0.125641 -0.016623 -0.129126 4.38184 19.72607 5.99895 0.084585 0.597226 -0.087541 ----------------------------------------------------------------------------------- total drift: -0.007069 -0.015549 -0.033135 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0815517019 eV energy without entropy= -444.0557704749 energy(sigma->0) = -444.07295796 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.927 0.166 1.797 6 0.709 0.928 0.151 1.788 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.628 0.953 0.481 2.062 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.723 0.923 0.060 1.707 16 0.711 0.927 0.151 1.789 17 0.705 0.943 0.191 1.839 18 0.726 0.919 0.056 1.701 19 0.706 0.917 0.149 1.772 20 0.726 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 0.926 0.061 1.710 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.921 0.167 1.792 27 0.709 0.927 0.152 1.788 28 0.726 0.941 0.059 1.725 29 0.706 0.915 0.148 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.917 0.148 1.771 32 0.725 0.927 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 0.711 0.926 0.152 1.789 37 0.704 0.916 0.168 1.788 38 0.725 0.922 0.056 1.702 39 0.706 0.918 0.149 1.772 40 0.725 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.949 0.479 2.055 43 1.237 2.973 0.005 4.214 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 1.238 2.955 0.009 4.202 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.945 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 2.931 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.235 2.975 0.005 4.215 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 0.134 0.005 0.000 0.139 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 67 0.136 0.006 0.000 0.142 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 0.127 0.004 0.000 0.131 74 0.959 2.238 0.007 3.204 75 1.472 3.754 0.005 5.231 76 1.474 3.748 0.006 5.228 77 1.474 3.750 0.006 5.230 78 1.471 3.761 0.005 5.237 79 1.502 3.558 0.003 5.063 80 1.504 3.553 0.003 5.059 -------------------------------------------------- tot 61.79 110.40 5.03 177.21 total amount of memory used by VASP MPI-rank0 810242. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9227. 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): 852.169 User time (sec): 849.826 System time (sec): 2.344 Elapsed time (sec): 852.331 Maximum memory used (kb): 1584484. Average memory used (kb): N/A Minor page faults: 171846 Major page faults: 0 Voluntary context switches: 10017