vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 17:12:18 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 0.849 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.439- 51 1.64 6 2.37 27 2.38 18 2.38 6 0.105 0.538 0.307- 44 1.68 9 2.36 26 2.37 5 2.37 7 0.849 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.663 0.518- 76 1.62 78 1.70 43 1.71 80 1.73 74 1.75 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.851 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.38 20 2.40 18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.386 0.444- 25 2.35 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.542 0.434- 43 1.62 27 2.35 6 2.37 38 2.38 27 0.607 0.540 0.310- 52 1.68 26 2.35 30 2.37 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.62 36 2.38 40 2.39 16 2.39 38 0.351 0.465 0.561- 23 2.38 40 2.38 26 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.592 0.661 0.747- 77 1.60 75 1.60 56 1.65 74 1.70 43 0.362 0.595 0.516- 26 1.62 11 1.71 44 0.112 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.118 0.604 0.780- 63 1.00 17 1.61 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.868 0.592 0.536- 66 0.98 5 1.64 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.598 0.596 0.745- 37 1.62 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.012 0.594 0.150- 44 1.01 60 0.934 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.264 0.594 0.106- 47 1.01 63 0.091 0.625 0.705- 48 1.00 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.947 0.622 0.527- 51 0.98 67 0.514 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.684 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.438 0.752 0.655- 79 0.99 74 0.439 0.688 0.653- 42 1.70 11 1.75 75 0.788 0.679 0.719- 42 1.60 76 0.274 0.680 0.383- 11 1.62 77 0.550 0.679 0.885- 42 1.60 78 0.142 0.665 0.577- 11 1.70 79 0.436 0.791 0.659- 73 0.99 80 0.559 0.676 0.469- 11 1.73 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) 0.849324880 0.307721570 0.062759200 0.849933330 0.385191580 0.444397600 0.099227570 0.307470650 0.192644140 0.099253210 0.383482130 0.317731530 0.858380610 0.542129440 0.438511360 0.105030680 0.538129040 0.306805560 0.848903780 0.458752480 0.066218510 0.845600380 0.229775990 0.442166050 0.099920930 0.458707780 0.193115800 0.095380460 0.229039440 0.313742150 0.347773050 0.662850920 0.517788050 0.849747860 0.308031170 0.564998310 0.849606600 0.384319180 0.938982110 0.099548960 0.309177820 0.694314330 0.100282240 0.387693330 0.812983160 0.851373680 0.537209730 0.950701720 0.101847880 0.542713350 0.822241430 0.850870570 0.464154850 0.560855610 0.845608630 0.229051870 0.942590420 0.100508560 0.466408360 0.691349200 0.095747110 0.230158730 0.814951410 0.349264730 0.307757670 0.062828130 0.349583180 0.385559200 0.443870790 0.599335930 0.307880590 0.192567550 0.600218950 0.383775180 0.318320890 0.355492350 0.541918050 0.434021810 0.607086920 0.540063600 0.309792220 0.352580750 0.458717280 0.068159360 0.345366180 0.229575150 0.441954710 0.602179230 0.459981840 0.196893210 0.595560570 0.229454560 0.313878310 0.348994420 0.308038060 0.564641660 0.350556360 0.384552540 0.939663930 0.599240370 0.308492340 0.693558480 0.599917120 0.386512640 0.812476060 0.351696210 0.536905110 0.952578260 0.600001790 0.540826510 0.821020440 0.350921760 0.465118020 0.560852940 0.345780380 0.229043910 0.942713430 0.600851340 0.464709730 0.691409240 0.595608730 0.229778430 0.814692960 0.592087620 0.661254390 0.746900420 0.361658930 0.595486890 0.515893580 0.112491220 0.589406080 0.209138390 0.334623290 0.178129990 0.540560190 0.084296000 0.177323430 0.215950310 0.364044470 0.589061140 0.046691760 0.118210100 0.603645210 0.779852960 0.334503720 0.177549580 0.041067130 0.084633110 0.179578280 0.714018830 0.868159470 0.591785980 0.535837050 0.615198880 0.591171850 0.211715980 0.834373990 0.178407030 0.540917270 0.584717240 0.177807270 0.215898040 0.861312390 0.589769160 0.044083650 0.597526150 0.596205130 0.745328650 0.834580410 0.177552430 0.040906050 0.584483730 0.178953050 0.714434130 0.012324590 0.593976270 0.149575520 0.933541920 0.175174110 0.601173130 0.183289090 0.173775030 0.155807130 0.263557720 0.593984580 0.106246020 0.091147080 0.624821530 0.704580070 0.933548680 0.173929380 0.101059460 0.184188530 0.175793070 0.654241720 0.947267750 0.622112570 0.526579960 0.514349850 0.594911180 0.152185850 0.433703590 0.174690060 0.600785770 0.683666500 0.174202080 0.155736910 0.762462300 0.594455930 0.105167650 0.433505810 0.174050650 0.101224220 0.683822740 0.175444580 0.654386040 0.438196000 0.751666160 0.655465780 0.438773860 0.688284620 0.653106270 0.787808110 0.679366870 0.719197390 0.274063990 0.679884950 0.383226030 0.549876790 0.679348610 0.884776270 0.141606250 0.664537320 0.576745370 0.435756510 0.790547710 0.659340310 0.558576190 0.675560310 0.468708050 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) 0.84932488 0.30772157 0.06275920 0.84993333 0.38519158 0.44439760 0.09922757 0.30747065 0.19264414 0.09925321 0.38348213 0.31773153 0.85838061 0.54212944 0.43851136 0.10503068 0.53812904 0.30680556 0.84890378 0.45875248 0.06621851 0.84560038 0.22977599 0.44216605 0.09992093 0.45870778 0.19311580 0.09538046 0.22903944 0.31374215 0.34777305 0.66285092 0.51778805 0.84974786 0.30803117 0.56499831 0.84960660 0.38431918 0.93898211 0.09954896 0.30917782 0.69431433 0.10028224 0.38769333 0.81298316 0.85137368 0.53720973 0.95070172 0.10184788 0.54271335 0.82224143 0.85087057 0.46415485 0.56085561 0.84560863 0.22905187 0.94259042 0.10050856 0.46640836 0.69134920 0.09574711 0.23015873 0.81495141 0.34926473 0.30775767 0.06282813 0.34958318 0.38555920 0.44387079 0.59933593 0.30788059 0.19256755 0.60021895 0.38377518 0.31832089 0.35549235 0.54191805 0.43402181 0.60708692 0.54006360 0.30979222 0.35258075 0.45871728 0.06815936 0.34536618 0.22957515 0.44195471 0.60217923 0.45998184 0.19689321 0.59556057 0.22945456 0.31387831 0.34899442 0.30803806 0.56464166 0.35055636 0.38455254 0.93966393 0.59924037 0.30849234 0.69355848 0.59991712 0.38651264 0.81247606 0.35169621 0.53690511 0.95257826 0.60000179 0.54082651 0.82102044 0.35092176 0.46511802 0.56085294 0.34578038 0.22904391 0.94271343 0.60085134 0.46470973 0.69140924 0.59560873 0.22977843 0.81469296 0.59208762 0.66125439 0.74690042 0.36165893 0.59548689 0.51589358 0.11249122 0.58940608 0.20913839 0.33462329 0.17812999 0.54056019 0.08429600 0.17732343 0.21595031 0.36404447 0.58906114 0.04669176 0.11821010 0.60364521 0.77985296 0.33450372 0.17754958 0.04106713 0.08463311 0.17957828 0.71401883 0.86815947 0.59178598 0.53583705 0.61519888 0.59117185 0.21171598 0.83437399 0.17840703 0.54091727 0.58471724 0.17780727 0.21589804 0.86131239 0.58976916 0.04408365 0.59752615 0.59620513 0.74532865 0.83458041 0.17755243 0.04090605 0.58448373 0.17895305 0.71443413 0.01232459 0.59397627 0.14957552 0.93354192 0.17517411 0.60117313 0.18328909 0.17377503 0.15580713 0.26355772 0.59398458 0.10624602 0.09114708 0.62482153 0.70458007 0.93354868 0.17392938 0.10105946 0.18418853 0.17579307 0.65424172 0.94726775 0.62211257 0.52657996 0.51434985 0.59491118 0.15218585 0.43370359 0.17469006 0.60078577 0.68366650 0.17420208 0.15573691 0.76246230 0.59445593 0.10516765 0.43350581 0.17405065 0.10122422 0.68382274 0.17544458 0.65438604 0.43819600 0.75166616 0.65546578 0.43877386 0.68828462 0.65310627 0.78780811 0.67936687 0.71919739 0.27406399 0.67988495 0.38322603 0.54987679 0.67934861 0.88477627 0.14160625 0.66453732 0.57674537 0.43575651 0.79054771 0.65934031 0.55857619 0.67556031 0.46870805 position of ions in cartesian coordinates (Angst): 6.50846149 7.79341803 0.68013777 6.51312410 9.75543899 4.81605233 0.76039079 7.78706318 2.08773463 0.76058727 9.71214512 3.44333920 6.57785645 13.73007862 4.75226162 0.80486060 13.62876369 3.32493162 6.50523456 11.61845706 0.71762721 6.47992027 5.81935268 4.79186845 0.76570408 11.61732498 2.09284613 0.73091000 5.80069867 3.40010525 2.66501966 16.78749497 5.61140372 6.51170283 7.80125902 6.12303359 6.51062034 9.73334442 10.17599326 0.76285364 7.83029930 7.52446492 0.76847283 9.81879881 8.81050988 6.52416165 13.60548106 10.30300172 0.78047049 13.74486684 8.91084416 6.52030626 11.75527856 6.07813807 6.47998349 5.80101347 10.21509746 0.77020715 11.81235141 7.49233103 0.73371968 5.82904603 8.83184032 2.67645055 7.79433230 0.68088478 2.67889087 9.76474941 4.81034316 4.59277117 7.79744540 2.08690461 4.59953784 9.71956696 3.44972625 2.72417343 13.72472492 4.70360720 4.65216778 13.67775875 3.35729883 2.70186155 11.61756558 0.73866071 2.64657557 5.81426616 4.78957810 4.61455966 11.64959208 2.13378291 4.56384020 5.81121208 3.40158085 2.67437914 7.80143352 6.11916848 2.68634844 9.73925454 10.18338232 4.59203888 7.81293870 7.51627357 4.59722488 9.78889642 8.80501431 2.69508323 13.59776620 10.32333827 4.59787372 13.69708036 8.89761197 2.68914854 11.77967200 6.07810913 2.64974963 5.80081187 10.21643055 4.60438390 11.76933156 7.49298170 4.56420926 5.81941447 8.82903943 4.53722664 16.74706093 8.09435405 2.77142855 15.08142007 5.59087286 0.86203147 14.92741626 2.26648711 2.56425173 4.51135575 5.85819132 0.64596868 4.49092865 2.34030966 2.78970918 14.91868024 0.50601074 0.90585582 15.28803932 8.45146929 2.56333546 4.49665617 0.44505517 0.64855199 4.54803543 7.73800771 6.65279283 14.98769009 5.80700543 4.71433054 14.97213651 2.29442112 6.39389132 4.51837212 5.86206109 4.48074668 4.50318248 2.33974319 6.60032298 14.93661170 0.47774598 4.57890264 15.09961036 8.07732037 6.39547314 4.49672835 0.44330950 4.47895727 4.53220073 7.74250842 0.09444457 15.04316181 1.62098880 7.15382509 4.43649454 6.51506951 1.40456263 4.40106116 1.68852238 2.01966916 15.04337227 1.15141574 0.69846919 15.82435503 7.63571741 7.15387689 4.40497026 1.09520764 1.41145512 4.45217045 7.09018762 7.25900750 15.75574737 5.70668394 3.94151434 15.06683953 1.64927762 3.32351398 4.42423540 6.51087159 5.23900476 4.41187672 1.68776139 5.84282485 15.05530977 1.13972917 3.32199837 4.40804157 1.09699319 5.24020204 4.44334452 7.09175166 3.35793977 19.03684750 7.10345308 3.36236797 17.43163394 7.07788246 6.03705233 17.20578122 7.79412911 2.10017976 17.21890222 4.15312013 4.21376083 17.20531877 9.58855048 1.08514285 16.83020507 6.25033953 3.33924571 20.02156941 7.14544237 4.28042520 17.10937552 5.07951100 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 4210 (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 : 1696 total energy-change (2. order) : 0.2102747E+04 (-0.1160369E+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 = 23826.01333403 -Hartree energ DENC = -38000.97683799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15282442 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00493414 eigenvalues EBANDS = -532.53412964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2102.74747785 eV energy without entropy = 2102.74254371 energy(sigma->0) = 2102.74583314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.2244659E+04 (-0.2154371E+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 = 23826.01333403 -Hartree energ DENC = -38000.97683799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15282442 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01568578 eigenvalues EBANDS = -2777.20361573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.91125660 eV energy without entropy = -141.92694238 energy(sigma->0) = -141.91648519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.3241594E+03 (-0.3208649E+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 = 23826.01333403 -Hartree energ DENC = -38000.97683799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15282442 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02042617 eigenvalues EBANDS = -3101.32691111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.07066393 eV energy without entropy = -466.05023776 energy(sigma->0) = -466.06385521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1282268E+02 (-0.1277447E+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 = 23826.01333403 -Hartree energ DENC = -38000.97683799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15282442 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02303598 eigenvalues EBANDS = -3114.14697906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.89334169 eV energy without entropy = -478.87030571 energy(sigma->0) = -478.88566303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4329621E+00 (-0.4327582E+00) number of electron 325.9999805 magnetization augmentation part 12.2175342 magnetization Broyden mixing: rms(total) = 0.42767E+01 rms(broyden)= 0.42733E+01 rms(prec ) = 0.44636E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38000.97683799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.15282442 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02312138 eigenvalues EBANDS = -3114.57985580 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.32630383 eV energy without entropy = -479.30318245 energy(sigma->0) = -479.31859670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.3170382E+02 (-0.1442337E+02) number of electron 325.9999832 magnetization augmentation part 9.4315431 magnetization Broyden mixing: rms(total) = 0.27044E+01 rms(broyden)= 0.27024E+01 rms(prec ) = 0.27626E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9084 0.9084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38407.44190349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.47654779 PAW double counting = 19905.66013053 -19236.71907412 entropy T*S EENTRO = 0.01473807 eigenvalues EBANDS = -2696.50813280 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.62248578 eV energy without entropy = -447.63722385 energy(sigma->0) = -447.62739847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.5389058E+00 (-0.4917199E+01) number of electron 325.9999823 magnetization augmentation part 9.1214048 magnetization Broyden mixing: rms(total) = 0.13590E+01 rms(broyden)= 0.13571E+01 rms(prec ) = 0.14277E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9983 1.2004 0.7963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38458.71746387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.45821316 PAW double counting = 26872.38658078 -26203.44580501 entropy T*S EENTRO = -0.01380793 eigenvalues EBANDS = -2649.72431692 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.16139155 eV energy without entropy = -448.14758362 energy(sigma->0) = -448.15678891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.1219730E+01 (-0.8192138E+00) number of electron 325.9999834 magnetization augmentation part 9.0110953 magnetization Broyden mixing: rms(total) = 0.99395E+00 rms(broyden)= 0.99129E+00 rms(prec ) = 0.10718E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0214 1.2829 1.2829 0.4982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38466.43558106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.07626895 PAW double counting = 30833.23033900 -30163.94023666 entropy T*S EENTRO = 0.00421098 eigenvalues EBANDS = -2643.77187099 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.94166155 eV energy without entropy = -446.94587253 energy(sigma->0) = -446.94306521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.6731126E+00 (-0.1154920E+01) number of electron 325.9999823 magnetization augmentation part 9.4246507 magnetization Broyden mixing: rms(total) = 0.55399E+00 rms(broyden)= 0.54950E+00 rms(prec ) = 0.64086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 2.2219 0.9626 0.9626 0.4159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38482.04389027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.35596443 PAW double counting = 32879.08796532 -32209.59692451 entropy T*S EENTRO = -0.01238709 eigenvalues EBANDS = -2628.95448506 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26854894 eV energy without entropy = -446.25616186 energy(sigma->0) = -446.26441991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1481985E+00 (-0.8614028E-01) number of electron 325.9999837 magnetization augmentation part 9.0822260 magnetization Broyden mixing: rms(total) = 0.62938E+00 rms(broyden)= 0.62489E+00 rms(prec ) = 0.71088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0729 2.2750 1.0401 1.0401 0.6682 0.3410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38512.58764406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41747571 PAW double counting = 34981.64430652 -34312.39270126 entropy T*S EENTRO = 0.01492115 eigenvalues EBANDS = -2601.11191678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.12035049 eV energy without entropy = -446.13527163 energy(sigma->0) = -446.12532420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.4305058E+00 (-0.3040377E+00) number of electron 325.9999827 magnetization augmentation part 9.2539721 magnetization Broyden mixing: rms(total) = 0.18005E+00 rms(broyden)= 0.17386E+00 rms(prec ) = 0.20279E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0628 2.3082 1.2865 0.9333 0.9333 0.5864 0.3291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38517.60318896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.68258008 PAW double counting = 35009.82000730 -34340.47195955 entropy T*S EENTRO = -0.07569862 eigenvalues EBANDS = -2595.93679314 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.68984465 eV energy without entropy = -445.61414603 energy(sigma->0) = -445.66461178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2702625E-01 (-0.4273224E-01) number of electron 325.9999831 magnetization augmentation part 9.1679034 magnetization Broyden mixing: rms(total) = 0.18402E+00 rms(broyden)= 0.18307E+00 rms(prec ) = 0.20603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0541 2.2518 1.5427 0.9909 0.8417 0.8417 0.5876 0.3225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.18180043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82114447 PAW double counting = 34963.39024483 -34293.99045987 entropy T*S EENTRO = -0.05602011 eigenvalues EBANDS = -2597.59518802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71687090 eV energy without entropy = -445.66085079 energy(sigma->0) = -445.69819753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1629866E-01 (-0.5664426E-01) number of electron 325.9999826 magnetization augmentation part 9.2889473 magnetization Broyden mixing: rms(total) = 0.24181E+00 rms(broyden)= 0.24004E+00 rms(prec ) = 0.27762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0735 2.1316 2.1316 0.9262 0.9262 0.8310 0.8310 0.4968 0.3136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.57242659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.78964440 PAW double counting = 34829.47108813 -34160.00906436 entropy T*S EENTRO = -0.06795111 eigenvalues EBANDS = -2597.23966827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73316956 eV energy without entropy = -445.66521845 energy(sigma->0) = -445.71051919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) : 0.2379182E-01 (-0.4226650E-01) number of electron 325.9999831 magnetization augmentation part 9.1865754 magnetization Broyden mixing: rms(total) = 0.11716E+00 rms(broyden)= 0.11478E+00 rms(prec ) = 0.13086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 2.6859 2.5967 0.9506 0.9506 0.9303 0.7704 0.7704 0.4484 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.63504379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90204018 PAW double counting = 34784.24764778 -34114.78854635 entropy T*S EENTRO = -0.06340300 eigenvalues EBANDS = -2597.26728080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70937774 eV energy without entropy = -445.64597474 energy(sigma->0) = -445.68824341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.5115689E-03 (-0.3895097E-02) number of electron 325.9999829 magnetization augmentation part 9.2330978 magnetization Broyden mixing: rms(total) = 0.26565E-01 rms(broyden)= 0.25720E-01 rms(prec ) = 0.31724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1056 2.6987 2.4723 1.0843 0.9040 0.9040 0.7531 0.7531 0.7263 0.4517 0.3087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.18051603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90725294 PAW double counting = 34649.93996156 -33980.42307928 entropy T*S EENTRO = -0.07746016 eigenvalues EBANDS = -2597.77023343 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70886617 eV energy without entropy = -445.63140602 energy(sigma->0) = -445.68304612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.1110911E-02 (-0.4616262E-03) number of electron 325.9999829 magnetization augmentation part 9.2269654 magnetization Broyden mixing: rms(total) = 0.14952E-01 rms(broyden)= 0.14848E-01 rms(prec ) = 0.17922E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1087 2.8209 2.3751 1.4490 0.9645 0.9645 0.8222 0.7409 0.7409 0.5700 0.4391 0.3084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.57571935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.94569273 PAW double counting = 34661.20079988 -33991.68984864 entropy T*S EENTRO = -0.07502745 eigenvalues EBANDS = -2597.41108249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70997709 eV energy without entropy = -445.63494964 energy(sigma->0) = -445.68496794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1796766E-02 (-0.1447829E-03) number of electron 325.9999829 magnetization augmentation part 9.2285757 magnetization Broyden mixing: rms(total) = 0.10345E-01 rms(broyden)= 0.10265E-01 rms(prec ) = 0.13441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1385 2.9503 2.2804 1.8329 0.9281 0.9281 1.0262 0.7444 0.7444 0.7366 0.7366 0.4459 0.3085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38517.09499409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98513443 PAW double counting = 34669.34742588 -33999.84739996 entropy T*S EENTRO = -0.07639853 eigenvalues EBANDS = -2596.92074981 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71177385 eV energy without entropy = -445.63537532 energy(sigma->0) = -445.68630767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2345840E-02 (-0.5564136E-04) number of electron 325.9999829 magnetization augmentation part 9.2230458 magnetization Broyden mixing: rms(total) = 0.92613E-02 rms(broyden)= 0.91676E-02 rms(prec ) = 0.11267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2049 3.0722 2.4324 2.4324 1.0980 1.0980 0.9544 0.9544 0.7430 0.7430 0.6918 0.6918 0.4440 0.3085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.99840608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99701615 PAW double counting = 34669.65634945 -34000.15887458 entropy T*S EENTRO = -0.07530127 eigenvalues EBANDS = -2597.03011159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71411969 eV energy without entropy = -445.63881842 energy(sigma->0) = -445.68901927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2424187E-02 (-0.7231973E-04) number of electron 325.9999829 magnetization augmentation part 9.2299885 magnetization Broyden mixing: rms(total) = 0.13686E-01 rms(broyden)= 0.13595E-01 rms(prec ) = 0.16073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2237 3.3534 2.5073 2.5073 1.0927 1.0927 0.9857 0.9857 0.9513 0.7634 0.7634 0.6881 0.6881 0.4442 0.3085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.71390424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99022417 PAW double counting = 34662.74001123 -33993.24271061 entropy T*S EENTRO = -0.07661572 eigenvalues EBANDS = -2597.30875696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71654388 eV energy without entropy = -445.63992816 energy(sigma->0) = -445.69100531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1403433E-02 (-0.5427147E-04) number of electron 325.9999829 magnetization augmentation part 9.2231059 magnetization Broyden mixing: rms(total) = 0.10840E-01 rms(broyden)= 0.10698E-01 rms(prec ) = 0.12392E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2903 4.0225 2.4611 2.4611 1.9715 1.1059 1.1059 0.9623 0.9623 0.7513 0.7513 0.3085 0.4438 0.7303 0.6586 0.6586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.62615067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.99717912 PAW double counting = 34666.10910647 -33996.61461839 entropy T*S EENTRO = -0.07509849 eigenvalues EBANDS = -2597.40357359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71794731 eV energy without entropy = -445.64284882 energy(sigma->0) = -445.69291448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.1240089E-02 (-0.3110064E-04) number of electron 325.9999829 magnetization augmentation part 9.2258777 magnetization Broyden mixing: rms(total) = 0.37605E-02 rms(broyden)= 0.37517E-02 rms(prec ) = 0.42938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3226 4.4399 2.8662 2.2780 2.2780 0.9825 0.9825 1.0453 1.0453 0.3085 0.7511 0.7511 0.9133 0.4439 0.7940 0.6718 0.6106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.30518915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98739571 PAW double counting = 34661.85782022 -33992.35971186 entropy T*S EENTRO = -0.07550565 eigenvalues EBANDS = -2597.71920491 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71918740 eV energy without entropy = -445.64368176 energy(sigma->0) = -445.69401885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.3513898E-03 (-0.1011448E-04) number of electron 325.9999829 magnetization augmentation part 9.2285325 magnetization Broyden mixing: rms(total) = 0.42386E-02 rms(broyden)= 0.41882E-02 rms(prec ) = 0.48294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4046 5.8712 2.9317 2.4435 1.8796 1.5334 1.1525 1.1525 0.9591 0.9591 0.3085 0.7359 0.7359 0.8611 0.4439 0.6560 0.6560 0.5983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.23921061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98533350 PAW double counting = 34662.89537769 -33993.39656855 entropy T*S EENTRO = -0.07598262 eigenvalues EBANDS = -2597.78369644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71953879 eV energy without entropy = -445.64355617 energy(sigma->0) = -445.69421125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.2272946E-03 (-0.4178449E-05) number of electron 325.9999829 magnetization augmentation part 9.2272212 magnetization Broyden mixing: rms(total) = 0.92477E-03 rms(broyden)= 0.90752E-03 rms(prec ) = 0.10072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 6.7584 2.9695 2.4198 2.0188 1.5735 1.0743 1.0743 0.9453 0.9453 1.0067 0.3085 0.7363 0.7363 0.4439 0.8355 0.6669 0.6669 0.6807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.23557307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98893216 PAW double counting = 34665.83473689 -33996.33660252 entropy T*S EENTRO = -0.07577180 eigenvalues EBANDS = -2597.79069598 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71976608 eV energy without entropy = -445.64399428 energy(sigma->0) = -445.69450882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.7345134E-04 (-0.9448595E-06) number of electron 325.9999829 magnetization augmentation part 9.2273638 magnetization Broyden mixing: rms(total) = 0.16356E-02 rms(broyden)= 0.16347E-02 rms(prec ) = 0.18674E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 6.9188 3.0165 2.3590 2.3590 1.4551 1.2108 1.2108 0.9530 0.9530 0.9972 0.9972 0.3085 0.7398 0.7398 0.4439 0.7460 0.6680 0.6680 0.6234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.21658678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98846642 PAW double counting = 34666.25729130 -33996.75945724 entropy T*S EENTRO = -0.07584311 eigenvalues EBANDS = -2597.80891837 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71983954 eV energy without entropy = -445.64399642 energy(sigma->0) = -445.69455850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.6655183E-04 (-0.7714937E-06) number of electron 325.9999829 magnetization augmentation part 9.2268114 magnetization Broyden mixing: rms(total) = 0.48409E-03 rms(broyden)= 0.46025E-03 rms(prec ) = 0.54595E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4925 7.3907 2.8342 2.8342 2.5128 1.9218 1.2218 1.2218 1.0194 1.0194 0.9551 0.9551 0.9679 0.3085 0.7403 0.7403 0.4439 0.8000 0.6623 0.6623 0.6383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.17786285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98777986 PAW double counting = 34666.34723140 -33996.84945226 entropy T*S EENTRO = -0.07571393 eigenvalues EBANDS = -2597.84709654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71990609 eV energy without entropy = -445.64419216 energy(sigma->0) = -445.69466811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6075078E-04 (-0.4041014E-06) number of electron 325.9999829 magnetization augmentation part 9.2266527 magnetization Broyden mixing: rms(total) = 0.86632E-03 rms(broyden)= 0.86434E-03 rms(prec ) = 0.98075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5034 7.4642 3.1434 3.1434 2.5050 1.7098 1.7098 1.0862 1.0862 0.9538 0.9538 1.0153 1.0153 0.3085 0.7402 0.7402 0.4439 0.7873 0.7873 0.6668 0.6668 0.6441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.14820258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98777552 PAW double counting = 34666.62223568 -33997.12447606 entropy T*S EENTRO = -0.07568721 eigenvalues EBANDS = -2597.87682043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71996684 eV energy without entropy = -445.64427963 energy(sigma->0) = -445.69473777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1899196E-04 (-0.1754314E-06) number of electron 325.9999829 magnetization augmentation part 9.2268257 magnetization Broyden mixing: rms(total) = 0.29093E-03 rms(broyden)= 0.28810E-03 rms(prec ) = 0.31636E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 7.5238 3.1575 3.1575 2.5498 1.7587 1.7587 1.0575 1.0575 1.0156 1.0156 0.9777 0.9777 0.3085 0.9035 0.9035 0.7396 0.7396 0.4439 0.7671 0.6619 0.6619 0.6329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.13420250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98762840 PAW double counting = 34666.74263128 -33997.24469544 entropy T*S EENTRO = -0.07572801 eigenvalues EBANDS = -2597.89082780 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71998583 eV energy without entropy = -445.64425782 energy(sigma->0) = -445.69474316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6608010E-05 (-0.9414226E-07) number of electron 325.9999829 magnetization augmentation part 9.2268257 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23826.01333403 -Hartree energ DENC = -38516.12810817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98774265 PAW double counting = 34666.66196826 -33997.16404282 entropy T*S EENTRO = -0.07572764 eigenvalues EBANDS = -2597.89703295 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71999244 eV energy without entropy = -445.64426480 energy(sigma->0) = -445.69474989 -------------------------------------------------------------------------------------------------------- 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 -89.8893 2 -89.9010 3 -89.8824 4 -89.8701 5 -90.0404 6 -90.0370 7 -89.7524 8 -90.2334 9 -89.7572 10 -90.2251 11 -89.9946 12 -89.8560 13 -89.8909 14 -89.8796 15 -89.9735 16 -90.1100 17 -90.1150 18 -89.8756 19 -90.2197 20 -89.9351 21 -90.2352 22 -89.8864 23 -89.9192 24 -89.8882 25 -89.8699 26 -89.9657 27 -90.0484 28 -89.7435 29 -90.2388 30 -89.7650 31 -90.2268 32 -89.8629 33 -89.8943 34 -89.8654 35 -89.9397 36 -90.0862 37 -90.2134 38 -89.8916 39 -90.2199 40 -89.9201 41 -90.2303 42 -90.1705 43 -76.0348 44 -76.7733 45 -77.0108 46 -77.0086 47 -76.7451 48 -76.3999 49 -77.0110 50 -77.0178 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13.62876 3.32493 -0.063867 -0.019731 -0.089299 6.50523 11.61846 0.71763 0.024855 -0.004853 -0.009730 6.47992 5.81935 4.79187 -0.000338 0.007703 0.008374 0.76570 11.61732 2.09285 0.000647 0.037869 0.051001 0.73091 5.80070 3.40011 0.003075 0.003047 -0.004306 2.66502 16.78749 5.61140 0.818181 -0.602651 -0.189926 6.51170 7.80126 6.12303 0.002983 -0.002232 -0.009485 6.51062 9.73334 10.17599 0.012853 0.004317 -0.006872 0.76285 7.83030 7.52446 0.009330 0.016341 0.010589 0.76847 9.81880 8.81051 0.009041 0.018375 -0.036087 6.52416 13.60548 10.30300 -0.023539 0.017562 0.035774 0.78047 13.74487 8.91084 0.003560 -0.145098 0.053423 6.52031 11.75528 6.07814 0.005587 0.014913 0.010421 6.47998 5.80101 10.21510 0.001963 0.007616 0.003922 0.77021 11.81235 7.49233 0.010397 0.024128 -0.005111 0.73372 5.82905 8.83184 0.004433 0.014156 -0.008349 2.67645 7.79433 0.68088 -0.001002 -0.007214 -0.013564 2.67889 9.76475 4.81034 -0.005681 0.036410 0.060987 4.59277 7.79745 2.08690 -0.003398 -0.004238 0.015470 4.59954 9.71957 3.44973 -0.016782 0.009621 0.001017 2.72417 13.72472 4.70361 0.006034 0.254206 0.178802 4.65217 13.67776 3.35730 0.120348 0.007338 -0.096496 2.70186 11.61757 0.73866 -0.001064 -0.016871 -0.012161 2.64658 5.81427 4.78958 0.002330 0.026375 0.016254 4.61456 11.64959 2.13378 0.036216 0.001818 -0.014609 4.56384 5.81121 3.40158 0.000049 -0.002735 -0.000739 2.67438 7.80143 6.11917 0.002642 0.031391 -0.034854 2.68635 9.73925 10.18338 -0.008202 -0.021812 -0.000995 4.59204 7.81294 7.51627 -0.005739 -0.001205 0.006357 4.59722 9.78890 8.80501 -0.007590 0.005885 -0.014772 2.69508 13.59777 10.32334 0.037355 -0.027138 0.041035 4.59787 13.69708 8.89761 -0.004384 -0.167272 0.071074 2.68915 11.77967 6.07811 -0.014473 -0.092176 0.008717 2.64975 5.80081 10.21643 0.000626 0.009997 0.005027 4.60438 11.76933 7.49298 -0.013839 0.037416 0.007304 4.56421 5.81941 8.82904 0.000499 0.001413 -0.007910 4.53723 16.74706 8.09435 -0.159365 0.305806 -0.060678 2.77143 15.08142 5.59087 -0.197952 0.132042 0.100757 0.86203 14.92742 2.26649 0.002342 0.011234 -0.011642 2.56425 4.51136 5.85819 0.006172 0.009852 0.005785 0.64597 4.49093 2.34031 0.003298 -0.005955 -0.006079 2.78971 14.91868 0.50601 -0.005288 -0.005736 0.011466 0.90586 15.28804 8.45147 -0.080052 0.439373 -0.536299 2.56334 4.49666 0.44506 0.003423 -0.007537 0.007245 0.64855 4.54804 7.73801 0.005766 -0.003424 -0.006797 6.65279 14.98769 5.80701 0.048338 -0.061532 0.056369 4.71433 14.97214 2.29442 0.015271 -0.041571 -0.039055 6.39389 4.51837 5.86206 0.005249 -0.006384 0.005847 4.48075 4.50318 2.33974 0.002084 -0.009512 -0.008783 6.60032 14.93661 0.47775 -0.024797 0.008657 0.034692 4.57890 15.09961 8.07732 -0.057266 0.043258 -0.058879 6.39547 4.49673 0.44331 0.001961 -0.009879 0.007299 4.47896 4.53220 7.74251 0.007091 -0.006726 -0.006571 0.09444 15.04316 1.62099 -0.007440 -0.018075 0.005090 7.15383 4.43649 6.51507 -0.003449 -0.001797 -0.005123 1.40456 4.40106 1.68852 -0.001499 -0.000785 0.002328 2.01967 15.04337 1.15142 -0.006364 0.020131 0.014785 0.69847 15.82436 7.63572 0.246727 -0.277450 0.375550 7.15388 4.40497 1.09521 -0.000321 -0.001722 -0.002813 1.41146 4.45217 7.09019 -0.003618 0.002111 0.003752 7.25901 15.75575 5.70668 -0.050091 0.083379 -0.089954 3.94151 15.06684 1.64928 0.008698 0.026701 0.017814 3.32351 4.42424 6.51087 -0.002375 0.005478 -0.006360 5.23900 4.41188 1.68776 -0.000604 -0.002050 0.000742 5.84282 15.05531 1.13973 -0.003839 0.010301 -0.000870 3.32200 4.40804 1.09699 -0.000606 -0.001953 -0.001911 5.24020 4.44334 7.09175 -0.001680 -0.002968 0.003502 3.35794 19.03685 7.10345 -0.065993 0.262817 0.124966 3.36237 17.43163 7.07788 -0.007428 -0.024159 -0.077501 6.03705 17.20578 7.79413 -0.081499 0.045422 -0.054474 2.10018 17.21890 4.15312 -0.108356 0.203395 0.080082 4.21376 17.20532 9.58855 0.036752 -0.099012 0.146631 1.08514 16.83021 6.25034 -0.309619 -0.130078 0.095239 3.33925 20.02157 7.14544 0.015256 -0.084946 -0.036463 4.28043 17.10938 5.07951 -0.252681 -0.247328 -0.139095 ----------------------------------------------------------------------------------- total drift: 0.032698 -0.025419 0.098435 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7199924387 eV energy without entropy= -445.6442648017 energy(sigma->0) = -445.69474989 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.057 1.706 2 0.723 0.930 0.061 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.169 1.792 6 0.713 0.919 0.153 1.785 7 0.727 0.940 0.060 1.727 8 0.707 0.915 0.148 1.769 9 0.727 0.937 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.592 0.885 0.458 1.935 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.725 0.922 0.057 1.704 15 0.724 0.917 0.059 1.700 16 0.717 0.913 0.153 1.782 17 0.707 0.913 0.183 1.804 18 0.727 0.919 0.055 1.701 19 0.706 0.917 0.149 1.773 20 0.726 0.910 0.054 1.690 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.923 0.060 1.707 24 0.724 0.925 0.057 1.706 25 0.723 0.934 0.063 1.720 26 0.704 0.925 0.184 1.813 27 0.714 0.915 0.153 1.782 28 0.727 0.941 0.059 1.727 29 0.706 0.914 0.148 1.768 30 0.727 0.935 0.059 1.721 31 0.706 0.916 0.149 1.771 32 0.725 0.924 0.057 1.706 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.914 0.154 1.784 37 0.706 0.911 0.177 1.794 38 0.727 0.915 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.629 0.953 0.484 2.065 43 1.239 2.955 0.005 4.199 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.240 2.953 0.008 4.201 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.945 0.010 4.198 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.192 56 1.237 2.973 0.005 4.216 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 0.136 0.006 0.000 0.142 63 0.136 0.006 0.000 0.142 64 0.139 0.006 0.000 0.145 65 0.138 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 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 0.130 0.007 0.000 0.137 74 1.016 2.053 0.006 3.075 75 1.474 3.749 0.006 5.229 76 1.473 3.751 0.005 5.229 77 1.474 3.749 0.006 5.229 78 1.470 3.750 0.004 5.224 79 1.471 3.741 0.006 5.218 80 1.480 3.704 0.004 5.188 -------------------------------------------------- tot 61.80 110.34 5.04 177.18 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 760.708 User time (sec): 759.064 System time (sec): 1.644 Elapsed time (sec): 760.744 Maximum memory used (kb): 1583548. Average memory used (kb): N/A Minor page faults: 167262 Major page faults: 0 Voluntary context switches: 8035