vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 08:09:21 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 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 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 0.438- 51 1.63 6 2.37 27 2.37 18 2.38 6 0.103 0.538 0.306- 44 1.68 9 2.35 26 2.36 5 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.192- 4 2.34 6 2.35 7 2.36 28 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.349 0.656 0.519- 76 1.52 43 1.66 78 1.69 74 1.70 80 2.10 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.67 7 2.35 17 2.38 37 2.39 17 0.102 0.542 0.821- 48 1.59 16 2.38 36 2.39 20 2.40 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 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 2.38 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 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 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36 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 0.351 0.540 0.435- 43 1.63 6 2.36 27 2.37 38 2.37 27 0.606 0.541 0.312- 52 1.67 26 2.37 5 2.37 30 2.39 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.601 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.39 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39 35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.352 0.537 0.952- 47 1.67 28 2.35 37 2.38 17 2.39 37 0.600 0.541 0.820- 56 1.64 36 2.38 40 2.38 16 2.39 38 0.351 0.463 0.562- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.345 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 2.38 41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.596 0.661 0.741- 77 1.59 75 1.60 56 1.65 74 1.68 43 0.333 0.590 0.527- 26 1.63 11 1.66 44 0.113 0.590 0.210- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.00 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.67 48 0.109 0.601 0.766- 63 0.84 17 1.59 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.863 0.593 0.532- 66 0.98 5 1.63 52 0.617 0.590 0.208- 67 1.01 27 1.67 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.02 16 1.67 56 0.594 0.596 0.743- 37 1.64 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.076 0.625 0.719- 48 0.84 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.949 0.621 0.531- 51 0.98 67 0.514 0.595 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.02 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.448 0.743 0.644- 74 0.461 0.686 0.634- 42 1.68 11 1.70 80 1.75 75 0.796 0.678 0.722- 42 1.60 76 0.319 0.682 0.394- 11 1.52 77 0.548 0.680 0.877- 42 1.59 78 0.143 0.666 0.569- 11 1.69 79 0.432 0.792 0.664- 80 0.554 0.710 0.497- 74 1.75 11 2.10 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) 0.848920480 0.307565810 0.062671310 0.849496590 0.385258860 0.444362510 0.098808110 0.307365200 0.192655780 0.099153520 0.383374740 0.317787580 0.858028770 0.542339570 0.438206570 0.103113590 0.537515540 0.305817540 0.847586880 0.458754610 0.066206910 0.845290320 0.229672610 0.442163850 0.099164040 0.458473600 0.192292030 0.095134830 0.228937990 0.313849490 0.349175630 0.655683710 0.518732200 0.849347200 0.308000130 0.564773270 0.849351380 0.384191120 0.938915690 0.099073490 0.308908300 0.694290060 0.100110900 0.387344400 0.812790440 0.851862550 0.537334130 0.950291910 0.102178490 0.542307450 0.820813230 0.850946730 0.464280780 0.561105880 0.845271300 0.228917160 0.942602280 0.100500010 0.465689080 0.691229350 0.095401390 0.229989380 0.814972610 0.348903760 0.307574570 0.062787720 0.349698000 0.384678920 0.443741660 0.598993970 0.307697120 0.192603970 0.599949880 0.383796570 0.317774020 0.351315780 0.539622210 0.435294050 0.605806050 0.541232260 0.311723080 0.352480460 0.458548190 0.067891100 0.345060310 0.229373810 0.442079400 0.601295430 0.460568000 0.197851010 0.595204920 0.229241900 0.313913820 0.348590510 0.307619710 0.564622670 0.350497480 0.384276830 0.939396700 0.598875490 0.308308020 0.693430440 0.599867650 0.386328090 0.812113610 0.352011060 0.536965690 0.952460850 0.599555280 0.540721260 0.820457020 0.350605620 0.463129290 0.561589250 0.345350210 0.228934420 0.942747880 0.600849460 0.464546030 0.691123020 0.595258970 0.229674340 0.814816600 0.596444420 0.661151590 0.740861790 0.332810600 0.590245240 0.526849880 0.112609050 0.589615140 0.209925180 0.334262070 0.177931200 0.540718580 0.084053130 0.177217270 0.215995880 0.362470880 0.589286200 0.046450510 0.108879080 0.600728200 0.766389720 0.334252170 0.177389760 0.041063830 0.084454190 0.179301840 0.714257290 0.863054730 0.592730020 0.531899220 0.616770970 0.590238580 0.208394670 0.834096070 0.178349250 0.541128150 0.584425020 0.177571090 0.215894020 0.862022080 0.589871840 0.043846710 0.594117150 0.596058230 0.742829800 0.834335410 0.177381760 0.040948250 0.584209270 0.178831040 0.714557490 0.012657390 0.593963840 0.150005910 0.933290900 0.175076010 0.601328000 0.183014530 0.173686330 0.155836920 0.262606020 0.593844420 0.106801360 0.075663340 0.625084040 0.719126760 0.933246280 0.173849790 0.101179390 0.183873120 0.175620890 0.654346570 0.948778450 0.621256810 0.530548670 0.514436390 0.594754800 0.150615920 0.433271410 0.174616830 0.601015080 0.683367890 0.174008660 0.155711910 0.762800960 0.593873480 0.105420940 0.433269580 0.173893180 0.101206560 0.683512680 0.175385610 0.654469500 0.447801570 0.742632780 0.644225130 0.461138620 0.686398180 0.633670070 0.796280380 0.677648550 0.721704920 0.318647780 0.681651660 0.393737590 0.548024820 0.680480520 0.876661370 0.143077420 0.665642680 0.568796720 0.431738210 0.792269220 0.664262910 0.554192150 0.710156390 0.496619770 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) 0.84892048 0.30756581 0.06267131 0.84949659 0.38525886 0.44436251 0.09880811 0.30736520 0.19265578 0.09915352 0.38337474 0.31778758 0.85802877 0.54233957 0.43820657 0.10311359 0.53751554 0.30581754 0.84758688 0.45875461 0.06620691 0.84529032 0.22967261 0.44216385 0.09916404 0.45847360 0.19229203 0.09513483 0.22893799 0.31384949 0.34917563 0.65568371 0.51873220 0.84934720 0.30800013 0.56477327 0.84935138 0.38419112 0.93891569 0.09907349 0.30890830 0.69429006 0.10011090 0.38734440 0.81279044 0.85186255 0.53733413 0.95029191 0.10217849 0.54230745 0.82081323 0.85094673 0.46428078 0.56110588 0.84527130 0.22891716 0.94260228 0.10050001 0.46568908 0.69122935 0.09540139 0.22998938 0.81497261 0.34890376 0.30757457 0.06278772 0.34969800 0.38467892 0.44374166 0.59899397 0.30769712 0.19260397 0.59994988 0.38379657 0.31777402 0.35131578 0.53962221 0.43529405 0.60580605 0.54123226 0.31172308 0.35248046 0.45854819 0.06789110 0.34506031 0.22937381 0.44207940 0.60129543 0.46056800 0.19785101 0.59520492 0.22924190 0.31391382 0.34859051 0.30761971 0.56462267 0.35049748 0.38427683 0.93939670 0.59887549 0.30830802 0.69343044 0.59986765 0.38632809 0.81211361 0.35201106 0.53696569 0.95246085 0.59955528 0.54072126 0.82045702 0.35060562 0.46312929 0.56158925 0.34535021 0.22893442 0.94274788 0.60084946 0.46454603 0.69112302 0.59525897 0.22967434 0.81481660 0.59644442 0.66115159 0.74086179 0.33281060 0.59024524 0.52684988 0.11260905 0.58961514 0.20992518 0.33426207 0.17793120 0.54071858 0.08405313 0.17721727 0.21599588 0.36247088 0.58928620 0.04645051 0.10887908 0.60072820 0.76638972 0.33425217 0.17738976 0.04106383 0.08445419 0.17930184 0.71425729 0.86305473 0.59273002 0.53189922 0.61677097 0.59023858 0.20839467 0.83409607 0.17834925 0.54112815 0.58442502 0.17757109 0.21589402 0.86202208 0.58987184 0.04384671 0.59411715 0.59605823 0.74282980 0.83433541 0.17738176 0.04094825 0.58420927 0.17883104 0.71455749 0.01265739 0.59396384 0.15000591 0.93329090 0.17507601 0.60132800 0.18301453 0.17368633 0.15583692 0.26260602 0.59384442 0.10680136 0.07566334 0.62508404 0.71912676 0.93324628 0.17384979 0.10117939 0.18387312 0.17562089 0.65434657 0.94877845 0.62125681 0.53054867 0.51443639 0.59475480 0.15061592 0.43327141 0.17461683 0.60101508 0.68336789 0.17400866 0.15571191 0.76280096 0.59387348 0.10542094 0.43326958 0.17389318 0.10120656 0.68351268 0.17538561 0.65446950 0.44780157 0.74263278 0.64422513 0.46113862 0.68639818 0.63367007 0.79628038 0.67764855 0.72170492 0.31864778 0.68165166 0.39373759 0.54802482 0.68048052 0.87666137 0.14307742 0.66564268 0.56879672 0.43173821 0.79226922 0.66426291 0.55419215 0.71015639 0.49661977 position of ions in cartesian coordinates (Angst): 6.50536253 7.78947322 0.67918528 6.50977732 9.75714294 4.81567206 0.75717643 7.78439253 2.08786078 0.75982334 9.70942534 3.44394663 6.57516027 13.73540042 4.74895853 0.79016975 13.61322607 3.31422419 6.49514302 11.61851100 0.71750150 6.47754425 5.81673446 4.79184461 0.75990395 11.61139409 2.08391873 0.72902772 5.79812932 3.40126852 2.67576777 16.60597678 5.62163572 6.50863253 7.80047289 6.12059477 6.50866456 9.73010114 10.17527345 0.75921006 7.82347339 7.52420190 0.76715984 9.80996174 8.80842132 6.52790791 13.60863164 10.29856050 0.78300399 13.73458694 8.89536638 6.52088989 11.75846789 6.08085031 6.47739850 5.79760178 10.21522598 0.77014163 11.79413478 7.49103219 0.73107039 5.82475704 8.83207007 2.67368440 7.78969507 0.68044685 2.67977074 9.74245526 4.80894374 4.59015069 7.79279880 2.08729930 4.59747593 9.72010869 3.44379968 2.69216795 13.66658001 4.71739480 4.64235234 13.70735646 3.37822407 2.70109301 11.61328317 0.73575350 2.64423166 5.80916699 4.79092940 4.60778701 11.66443728 2.14416284 4.56111482 5.80582621 3.40196568 2.67128394 7.79083830 6.11896268 2.68589724 9.73227185 10.18048628 4.58924277 7.80827058 7.51488597 4.59684579 9.78422247 8.80108634 2.69749595 13.59930046 10.32206587 4.59445207 13.69441478 8.89150604 2.68672593 11.72930502 6.08608872 2.64645319 5.79803891 10.21680389 4.60436950 11.76518566 7.48987986 4.56152901 5.81677827 8.83037935 4.57061323 16.74445740 8.02891184 2.55036091 14.94866900 5.70960913 0.86293441 14.93271096 2.27501376 2.56148367 4.50632116 5.85990784 0.64410754 4.48824002 2.34080351 2.77765060 14.92438016 0.50339625 0.83435128 15.21416254 8.30556466 2.56140780 4.49260854 0.44501940 0.64718090 4.54103426 7.74059196 6.61367470 15.01159903 5.76433014 4.72637762 14.94850032 2.25842722 6.39176159 4.51690878 5.86434645 4.47850737 4.49720094 2.33969963 6.60576140 14.93921219 0.47517820 4.55277913 15.09588994 8.05023968 6.39359568 4.49240593 0.44376683 4.47685406 4.52911069 7.74384530 0.09699485 15.04284700 1.62565305 7.15190150 4.43401004 6.51674788 1.40245864 4.39881473 1.68884522 2.01237619 15.03982255 1.15743411 0.57981574 15.83100341 7.79336367 7.15155957 4.40295455 1.09650736 1.40903811 4.44780978 7.09132391 7.27058414 15.73407422 5.74969388 3.94217750 15.06287902 1.63226389 3.32020214 4.42238076 6.51335669 5.23671648 4.40697812 1.68749045 5.84542004 15.04055853 1.14247414 3.32018812 4.40405346 1.09680180 5.23782602 4.44185104 7.09265613 3.43154821 18.80806631 6.98163523 3.53375136 17.38385759 6.86724730 6.10197618 17.16226271 7.82130386 2.44182980 17.26364627 4.26703663 4.19956900 17.23398575 9.50060720 1.09641658 16.85819964 6.16419794 3.30845308 20.06516872 7.19878986 4.24682986 17.98556276 5.38199757 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2353 Maximum index for augmentation-charges 4211 (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) : 0.2109254E+04 (-0.1160604E+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 = 23392.60233547 -Hartree energ DENC = -37560.91243836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53123533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00122082 eigenvalues EBANDS = -533.05289482 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2109.25436969 eV energy without entropy = 2109.25559051 energy(sigma->0) = 2109.25477663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2243729E+04 (-0.2149562E+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 = 23392.60233547 -Hartree energ DENC = -37560.91243836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53123533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00628317 eigenvalues EBANDS = -2776.78901579 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47424729 eV energy without entropy = -134.48053046 energy(sigma->0) = -134.47634168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3271774E+03 (-0.3219690E+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 = 23392.60233547 -Hartree energ DENC = -37560.91243836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53123533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02311155 eigenvalues EBANDS = -3103.93700613 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.65163236 eV energy without entropy = -461.62852080 energy(sigma->0) = -461.64392850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.1316878E+02 (-0.1311905E+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 = 23392.60233547 -Hartree energ DENC = -37560.91243836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53123533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02305729 eigenvalues EBANDS = -3117.10583956 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.82041153 eV energy without entropy = -474.79735423 energy(sigma->0) = -474.81272576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4739102E+00 (-0.4736263E+00) number of electron 325.9999672 magnetization augmentation part 12.3319529 magnetization Broyden mixing: rms(total) = 0.43464E+01 rms(broyden)= 0.43432E+01 rms(prec ) = 0.45392E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -37560.91243836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.53123533 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02303603 eigenvalues EBANDS = -3117.57977103 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.29432172 eV energy without entropy = -475.27128570 energy(sigma->0) = -475.28664305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) : 0.2911653E+02 (-0.1502568E+02) number of electron 325.9999735 magnetization augmentation part 9.3735183 magnetization Broyden mixing: rms(total) = 0.27748E+01 rms(broyden)= 0.27715E+01 rms(prec ) = 0.28263E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8904 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -37966.18073458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.40901433 PAW double counting = 20002.91903652 -19334.34138202 entropy T*S EENTRO = 0.03815640 eigenvalues EBANDS = -2703.50609041 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.17779010 eV energy without entropy = -446.21594649 energy(sigma->0) = -446.19050890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2929135E+01 (-0.2361862E+01) number of electron 325.9999739 magnetization augmentation part 8.8429993 magnetization Broyden mixing: rms(total) = 0.13212E+01 rms(broyden)= 0.13207E+01 rms(prec ) = 0.13662E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0866 1.0866 1.0866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38001.38676927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.91574762 PAW double counting = 27018.50298109 -26349.51674062 entropy T*S EENTRO = 0.01761084 eigenvalues EBANDS = -2669.26569483 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.24865549 eV energy without entropy = -443.26626633 energy(sigma->0) = -443.25452577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2328 total energy-change (2. order) :-0.1309740E+01 (-0.2854584E+01) number of electron 325.9999715 magnetization augmentation part 9.4929470 magnetization Broyden mixing: rms(total) = 0.11338E+01 rms(broyden)= 0.11287E+01 rms(prec ) = 0.12561E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9717 1.4787 0.7182 0.7182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38007.18365903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.21486838 PAW double counting = 30634.53236858 -29964.97392685 entropy T*S EENTRO = -0.01507757 eigenvalues EBANDS = -2666.61717850 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.55839533 eV energy without entropy = -444.54331775 energy(sigma->0) = -444.55336947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2544 total energy-change (2. order) : 0.1666929E+01 (-0.4947997E+00) number of electron 325.9999740 magnetization augmentation part 9.1383666 magnetization Broyden mixing: rms(total) = 0.65965E+00 rms(broyden)= 0.65091E+00 rms(prec ) = 0.69475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0288 2.0326 0.8263 0.8263 0.4302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38028.72310201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.80002434 PAW double counting = 32489.99135305 -31820.75555891 entropy T*S EENTRO = 0.00393474 eigenvalues EBANDS = -2645.69232747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.89146658 eV energy without entropy = -442.89540131 energy(sigma->0) = -442.89277816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.4206444E+00 (-0.1866836E+00) number of electron 325.9999732 magnetization augmentation part 9.2162538 magnetization Broyden mixing: rms(total) = 0.23271E+00 rms(broyden)= 0.23165E+00 rms(prec ) = 0.24991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0512 2.3452 0.9594 0.9594 0.4961 0.4961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38050.81680227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94587339 PAW double counting = 34637.62960815 -33968.35120089 entropy T*S EENTRO = -0.02382814 eigenvalues EBANDS = -2625.33868212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47082221 eV energy without entropy = -442.44699407 energy(sigma->0) = -442.46287950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.4864006E-02 (-0.2405725E-01) number of electron 325.9999734 magnetization augmentation part 9.1829810 magnetization Broyden mixing: rms(total) = 0.18936E+00 rms(broyden)= 0.18930E+00 rms(prec ) = 0.20906E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1380 2.3252 1.6347 0.8977 0.8977 0.5362 0.5362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.44884599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13971057 PAW double counting = 35344.76689517 -34675.55694862 entropy T*S EENTRO = -0.02303975 eigenvalues EBANDS = -2614.82793927 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46595821 eV energy without entropy = -442.44291846 energy(sigma->0) = -442.45827829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2224 total energy-change (2. order) :-0.1674844E-01 (-0.5728280E-01) number of electron 325.9999728 magnetization augmentation part 9.2912235 magnetization Broyden mixing: rms(total) = 0.20595E+00 rms(broyden)= 0.20347E+00 rms(prec ) = 0.23562E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1584 2.2816 2.2816 0.9417 0.9417 0.6016 0.6016 0.4588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.86633376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23435237 PAW double counting = 35196.51781889 -34527.17885041 entropy T*S EENTRO = -0.04982556 eigenvalues EBANDS = -2614.62407786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.48270665 eV energy without entropy = -442.43288109 energy(sigma->0) = -442.46609813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2485037E-01 (-0.2195541E-01) number of electron 325.9999733 magnetization augmentation part 9.1999676 magnetization Broyden mixing: rms(total) = 0.72279E-01 rms(broyden)= 0.69864E-01 rms(prec ) = 0.78137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1169 2.4203 2.4203 0.9070 0.9070 0.5806 0.5806 0.6812 0.4385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.27141856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.36030846 PAW double counting = 35158.32100461 -34488.97125918 entropy T*S EENTRO = -0.01899755 eigenvalues EBANDS = -2615.36170373 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.45785628 eV energy without entropy = -442.43885873 energy(sigma->0) = -442.45152376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.2497959E-02 (-0.2270650E-02) number of electron 325.9999731 magnetization augmentation part 9.2261934 magnetization Broyden mixing: rms(total) = 0.27438E-01 rms(broyden)= 0.27189E-01 rms(prec ) = 0.33253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1207 2.4770 2.4770 0.8932 0.8932 0.8868 0.8868 0.5749 0.5749 0.4225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38061.90638933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38007958 PAW double counting = 35111.42255282 -34442.03686827 entropy T*S EENTRO = -0.02322819 eigenvalues EBANDS = -2615.78071052 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46035424 eV energy without entropy = -442.43712604 energy(sigma->0) = -442.45261151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.1733538E-03 (-0.7295418E-03) number of electron 325.9999732 magnetization augmentation part 9.2363857 magnetization Broyden mixing: rms(total) = 0.33039E-01 rms(broyden)= 0.32913E-01 rms(prec ) = 0.40888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0454 2.4976 2.4976 0.8891 0.8891 0.8948 0.8948 0.5750 0.5750 0.4251 0.3159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38061.03012250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.40408475 PAW double counting = 35083.86790191 -34414.47562151 entropy T*S EENTRO = -0.00489148 eigenvalues EBANDS = -2616.70574174 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46018088 eV energy without entropy = -442.45528941 energy(sigma->0) = -442.45855039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1221530E-02 (-0.5220130E-03) number of electron 325.9999732 magnetization augmentation part 9.2317034 magnetization Broyden mixing: rms(total) = 0.21301E-01 rms(broyden)= 0.21211E-01 rms(prec ) = 0.26703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 2.5161 2.5161 0.9934 0.9934 0.9491 0.9491 0.5760 0.5760 0.6471 0.4263 0.5592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38061.47986209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.38796084 PAW double counting = 35084.45153274 -34415.05335809 entropy T*S EENTRO = -0.02282151 eigenvalues EBANDS = -2616.22906398 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46140241 eV energy without entropy = -442.43858090 energy(sigma->0) = -442.45379524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2525172E-02 (-0.3301847E-03) number of electron 325.9999732 magnetization augmentation part 9.2246295 magnetization Broyden mixing: rms(total) = 0.14826E-01 rms(broyden)= 0.14729E-01 rms(prec ) = 0.18684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1005 2.5057 2.5057 0.6569 1.5002 0.9568 0.9568 0.8536 0.8536 0.8294 0.5808 0.5808 0.4261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38061.60005932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41830497 PAW double counting = 35075.82249992 -34406.42981728 entropy T*S EENTRO = -0.02649501 eigenvalues EBANDS = -2616.13257054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46392758 eV energy without entropy = -442.43743257 energy(sigma->0) = -442.45509591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.4021963E-02 (-0.2409934E-03) number of electron 325.9999731 magnetization augmentation part 9.2316308 magnetization Broyden mixing: rms(total) = 0.17064E-01 rms(broyden)= 0.16995E-01 rms(prec ) = 0.21390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 2.5729 2.5729 0.7001 1.6493 1.6493 0.9248 0.9248 1.0100 0.8038 0.8038 0.5745 0.5745 0.4270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38061.68117430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.41847133 PAW double counting = 35051.61742621 -34382.22759785 entropy T*S EENTRO = -0.03280947 eigenvalues EBANDS = -2616.04647515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46794955 eV energy without entropy = -442.43514008 energy(sigma->0) = -442.45701306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.5404979E-02 (-0.3862825E-03) number of electron 325.9999731 magnetization augmentation part 9.2355930 magnetization Broyden mixing: rms(total) = 0.26117E-01 rms(broyden)= 0.26106E-01 rms(prec ) = 0.30240E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1429 2.7914 2.4849 1.9246 1.1218 1.1218 0.9279 0.9279 0.7905 0.7905 0.5752 0.5752 0.4269 0.7710 0.7710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.41697256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42848112 PAW double counting = 35045.50684241 -34376.12374736 entropy T*S EENTRO = -0.03527766 eigenvalues EBANDS = -2615.31689015 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47335453 eV energy without entropy = -442.43807687 energy(sigma->0) = -442.46159531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.6419941E-07 (-0.4584728E-04) number of electron 325.9999731 magnetization augmentation part 9.2377853 magnetization Broyden mixing: rms(total) = 0.26355E-01 rms(broyden)= 0.26354E-01 rms(prec ) = 0.30479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 2.7844 2.4915 1.9187 1.1239 1.1239 0.9279 0.9279 0.7906 0.7906 0.5752 0.5752 0.4269 0.7667 0.7667 0.0032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.36740598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42848861 PAW double counting = 35045.03687018 -34375.65354813 entropy T*S EENTRO = -0.03526424 eigenvalues EBANDS = -2615.36670471 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47335459 eV energy without entropy = -442.43809035 energy(sigma->0) = -442.46159984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.3080078E-03 (-0.2756029E-05) number of electron 325.9999731 magnetization augmentation part 9.2380522 magnetization Broyden mixing: rms(total) = 0.27166E-01 rms(broyden)= 0.27166E-01 rms(prec ) = 0.31288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 2.8734 2.3198 1.3800 1.6136 1.6136 0.7466 1.0066 1.0066 0.8630 0.8630 0.5737 0.5737 0.4274 0.6034 0.5450 0.5450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.38221375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.42445862 PAW double counting = 35042.14206685 -34372.75786400 entropy T*S EENTRO = -0.03531089 eigenvalues EBANDS = -2615.34900911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47366260 eV energy without entropy = -442.43835171 energy(sigma->0) = -442.46189230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.8926186E-03 (-0.1023616E-03) number of electron 325.9999732 magnetization augmentation part 9.2298394 magnetization Broyden mixing: rms(total) = 0.22609E-01 rms(broyden)= 0.22579E-01 rms(prec ) = 0.25421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 3.0010 1.7240 2.3257 1.9536 1.9536 0.7392 1.0585 1.0585 0.8617 0.8617 0.7793 0.7793 0.7789 0.5762 0.5762 0.4268 0.3019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.51951840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.46285016 PAW double counting = 35086.20820288 -34416.83625565 entropy T*S EENTRO = -0.03294841 eigenvalues EBANDS = -2615.23931025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47276998 eV energy without entropy = -442.43982158 energy(sigma->0) = -442.46178718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.4945459E-03 (-0.4022036E-03) number of electron 325.9999732 magnetization augmentation part 9.2166605 magnetization Broyden mixing: rms(total) = 0.29477E-01 rms(broyden)= 0.29452E-01 rms(prec ) = 0.31361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 2.9810 1.6607 2.3291 1.9584 1.9584 0.7400 1.0647 1.0647 0.8635 0.8635 0.7816 0.7749 0.7749 0.5763 0.5763 0.4268 0.3051 0.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.57911505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.52880736 PAW double counting = 35180.03087624 -34510.68009001 entropy T*S EENTRO = -0.02966304 eigenvalues EBANDS = -2615.22828971 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47326453 eV energy without entropy = -442.44360149 energy(sigma->0) = -442.46337685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.5508182E-03 (-0.1096717E-03) number of electron 325.9999732 magnetization augmentation part 9.2136713 magnetization Broyden mixing: rms(total) = 0.32465E-01 rms(broyden)= 0.32460E-01 rms(prec ) = 0.34079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1529 2.0960 2.9311 2.3965 1.8741 1.8741 0.7372 1.0309 1.0309 0.9939 0.9939 0.8851 0.8851 0.8115 0.7356 0.7356 0.5763 0.5763 0.4267 0.3135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38062.25034723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.54430871 PAW double counting = 35203.62438250 -34534.27713588 entropy T*S EENTRO = -0.02685255 eigenvalues EBANDS = -2615.57127894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47271371 eV energy without entropy = -442.44586116 energy(sigma->0) = -442.46376286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.6559742E-03 (-0.7896952E-04) number of electron 325.9999732 magnetization augmentation part 9.2115673 magnetization Broyden mixing: rms(total) = 0.36458E-01 rms(broyden)= 0.36446E-01 rms(prec ) = 0.38320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1861 2.5194 2.9858 2.4010 1.9077 1.9077 1.4359 1.4359 0.7368 1.0227 1.0227 0.8933 0.8933 0.7640 0.7477 0.7477 0.5762 0.5762 0.4267 0.4039 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38061.86627112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.55911643 PAW double counting = 35217.70818233 -34548.36492427 entropy T*S EENTRO = -0.02110529 eigenvalues EBANDS = -2615.97126549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47205773 eV energy without entropy = -442.45095245 energy(sigma->0) = -442.46502264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.9461027E-02 (-0.2107738E-02) number of electron 325.9999733 magnetization augmentation part 9.2089402 magnetization Broyden mixing: rms(total) = 0.73441E-01 rms(broyden)= 0.73146E-01 rms(prec ) = 0.77708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1317 2.5297 2.9876 2.4016 1.9126 1.9126 1.4437 1.4437 0.7368 1.0227 1.0227 0.8938 0.8938 0.7625 0.7478 0.7478 0.5762 0.5762 0.4267 0.4071 0.3162 0.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38060.14436098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.63382155 PAW double counting = 35325.85071754 -34656.52786109 entropy T*S EENTRO = 0.02130383 eigenvalues EBANDS = -2617.78042723 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46259671 eV energy without entropy = -442.48390054 energy(sigma->0) = -442.46969799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.2435357E-02 (-0.7949145E-03) number of electron 325.9999732 magnetization augmentation part 9.1919232 magnetization Broyden mixing: rms(total) = 0.77964E-01 rms(broyden)= 0.77627E-01 rms(prec ) = 0.79804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0861 3.3173 2.2025 2.4373 1.9498 1.9498 1.2935 1.2935 0.7371 0.9459 0.9459 0.9594 0.9594 0.7482 0.7285 0.7285 0.5762 0.5762 0.4267 0.5794 0.3143 0.1126 0.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38059.73827418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.65583320 PAW double counting = 35356.93114927 -34687.61444163 entropy T*S EENTRO = 0.00633650 eigenvalues EBANDS = -2618.18497419 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46016135 eV energy without entropy = -442.46649785 energy(sigma->0) = -442.46227352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.7817620E-02 (-0.5760843E-02) number of electron 325.9999733 magnetization augmentation part 9.2082556 magnetization Broyden mixing: rms(total) = 0.55193E-01 rms(broyden)= 0.54621E-01 rms(prec ) = 0.58026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1189 3.3701 2.3581 2.5824 1.9427 1.9427 1.5998 1.5998 0.7370 1.0894 1.0894 0.9070 0.9070 0.7800 0.7462 0.7462 0.5766 0.5766 0.6102 0.6102 0.4267 0.3144 0.1114 0.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38060.71176507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.57403281 PAW double counting = 35239.22783802 -34569.88712140 entropy T*S EENTRO = -0.00321783 eigenvalues EBANDS = -2617.15195517 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46797897 eV energy without entropy = -442.46476114 energy(sigma->0) = -442.46690636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.6291381E-04 (-0.2530985E-03) number of electron 325.9999733 magnetization augmentation part 9.2156162 magnetization Broyden mixing: rms(total) = 0.67682E-01 rms(broyden)= 0.67621E-01 rms(prec ) = 0.73093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 4.0590 2.3038 2.6607 2.4299 1.7827 1.7827 0.7370 1.3412 1.3412 1.1508 1.1508 0.9169 0.9169 0.7711 0.7711 0.5763 0.5763 0.6309 0.6309 0.6122 0.4267 0.3144 0.1105 0.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38059.98149226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.57208884 PAW double counting = 35234.50969047 -34565.16946003 entropy T*S EENTRO = 0.01041692 eigenvalues EBANDS = -2617.89349550 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46804188 eV energy without entropy = -442.47845881 energy(sigma->0) = -442.47151419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.1363140E-02 (-0.2226912E-03) number of electron 325.9999732 magnetization augmentation part 9.2170580 magnetization Broyden mixing: rms(total) = 0.44476E-01 rms(broyden)= 0.44430E-01 rms(prec ) = 0.47835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1994 4.9597 2.3359 2.7349 2.5207 1.7049 1.7049 1.5475 1.5475 0.7370 1.0792 1.0792 0.9084 0.9084 0.7916 0.7592 0.7592 0.5768 0.5768 0.6273 0.6273 0.4267 0.5376 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38059.84096206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.53265536 PAW double counting = 35179.98332429 -34510.63252669 entropy T*S EENTRO = -0.00521540 eigenvalues EBANDS = -2617.99089020 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46940502 eV energy without entropy = -442.46418962 energy(sigma->0) = -442.46766656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) :-0.9508190E-03 (-0.3154742E-04) number of electron 325.9999732 magnetization augmentation part 9.2196671 magnetization Broyden mixing: rms(total) = 0.46620E-01 rms(broyden)= 0.46620E-01 rms(prec ) = 0.50488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2070 5.2779 2.3431 2.7834 2.4733 1.6940 1.6940 0.7370 1.6165 1.6165 1.0804 1.0804 0.8160 0.8160 0.8742 0.8742 0.5763 0.5763 0.7489 0.7489 0.7426 0.6245 0.6245 0.4267 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38059.37568518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.52298587 PAW double counting = 35171.36115242 -34502.00663680 entropy T*S EENTRO = -0.00259346 eigenvalues EBANDS = -2618.45378838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47035584 eV energy without entropy = -442.46776238 energy(sigma->0) = -442.46949136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.9918517E-03 (-0.4068967E-04) number of electron 325.9999733 magnetization augmentation part 9.2224598 magnetization Broyden mixing: rms(total) = 0.55041E-01 rms(broyden)= 0.55028E-01 rms(prec ) = 0.60004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2432 5.5115 2.3295 2.6621 2.5848 1.7989 1.7989 1.8803 1.8803 0.7370 1.0586 1.0586 1.0662 1.0662 0.9398 0.9398 0.7951 0.7505 0.7505 0.5765 0.5765 0.6519 0.6519 0.4267 0.5388 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38058.91298119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.51960255 PAW double counting = 35167.20481017 -34497.84785197 entropy T*S EENTRO = 0.00488538 eigenvalues EBANDS = -2618.92203861 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.46936399 eV energy without entropy = -442.47424937 energy(sigma->0) = -442.47099245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.8566750E-03 (-0.8348457E-04) number of electron 325.9999732 magnetization augmentation part 9.2233955 magnetization Broyden mixing: rms(total) = 0.43061E-01 rms(broyden)= 0.43049E-01 rms(prec ) = 0.46998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 6.2936 2.3234 2.5863 2.5863 2.5224 2.5224 1.7059 1.7059 0.7370 1.2152 1.2152 1.0590 1.0590 0.8933 0.8933 0.7723 0.7723 0.6877 0.6877 0.5764 0.5764 0.7373 0.4267 0.6684 0.6055 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38058.63767059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.49263588 PAW double counting = 35129.60692446 -34460.24024707 entropy T*S EENTRO = -0.00310042 eigenvalues EBANDS = -2619.17297260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47022067 eV energy without entropy = -442.46712025 energy(sigma->0) = -442.46918719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1891039E-02 (-0.1498498E-03) number of electron 325.9999732 magnetization augmentation part 9.2259677 magnetization Broyden mixing: rms(total) = 0.29510E-01 rms(broyden)= 0.29452E-01 rms(prec ) = 0.32207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 6.3104 2.3225 2.8104 2.8104 2.5180 2.5180 1.6895 1.6895 0.7370 1.1848 1.1848 1.1127 1.1127 0.8819 0.8819 0.7218 0.7218 0.7736 0.7736 0.7468 0.5764 0.5764 0.6044 0.6044 0.4267 0.5016 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38058.39549616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.45894028 PAW double counting = 35082.08147983 -34412.70320552 entropy T*S EENTRO = -0.01374392 eigenvalues EBANDS = -2619.38429590 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47211171 eV energy without entropy = -442.45836778 energy(sigma->0) = -442.46753040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.8790178E-03 (-0.1542254E-04) number of electron 325.9999732 magnetization augmentation part 9.2265700 magnetization Broyden mixing: rms(total) = 0.27690E-01 rms(broyden)= 0.27682E-01 rms(prec ) = 0.30252E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3222 6.7508 3.2537 3.2537 2.3218 2.4853 2.4853 1.6783 1.6783 0.7370 1.1290 1.1290 1.1061 1.1061 0.8850 0.8850 0.8862 0.8862 0.7757 0.7757 0.5765 0.5765 0.6676 0.6676 0.7202 0.7202 0.4267 0.5669 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38058.35085735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.45387494 PAW double counting = 35076.73814842 -34407.35813204 entropy T*S EENTRO = -0.01558957 eigenvalues EBANDS = -2619.42464481 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47299072 eV energy without entropy = -442.45740116 energy(sigma->0) = -442.46779420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.5553921E-03 (-0.1812410E-04) number of electron 325.9999732 magnetization augmentation part 9.2278487 magnetization Broyden mixing: rms(total) = 0.25379E-01 rms(broyden)= 0.25373E-01 rms(prec ) = 0.27703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3332 7.0139 3.7558 2.3219 2.8969 2.5224 2.5224 1.6790 1.6790 0.7370 1.6508 1.0555 1.0555 1.0579 1.0579 0.8838 0.8838 0.9292 0.7853 0.7609 0.7609 0.7167 0.7167 0.5764 0.5764 0.6119 0.6119 0.4267 0.5466 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38058.17721054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43958972 PAW double counting = 35059.48839835 -34390.10355360 entropy T*S EENTRO = -0.01820435 eigenvalues EBANDS = -2619.58677537 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47354612 eV energy without entropy = -442.45534176 energy(sigma->0) = -442.46747800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.1623359E-03 (-0.2351595E-05) number of electron 325.9999732 magnetization augmentation part 9.2284086 magnetization Broyden mixing: rms(total) = 0.25330E-01 rms(broyden)= 0.25330E-01 rms(prec ) = 0.27645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 7.7653 4.1215 2.3224 2.8047 2.5399 2.5399 1.7041 1.7041 1.9043 0.7370 1.1675 1.1675 1.0398 1.0398 0.8962 0.8962 0.8672 0.8672 0.7984 0.7636 0.7636 0.7170 0.7170 0.5764 0.5764 0.6202 0.6202 0.4267 0.5564 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38058.09382451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43647231 PAW double counting = 35054.98471148 -34385.59930286 entropy T*S EENTRO = -0.01837577 eigenvalues EBANDS = -2619.66759879 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47370845 eV energy without entropy = -442.45533268 energy(sigma->0) = -442.46758319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1232 total energy-change (2. order) : 0.2062240E-03 (-0.4049952E-05) number of electron 325.9999732 magnetization augmentation part 9.2292295 magnetization Broyden mixing: rms(total) = 0.27212E-01 rms(broyden)= 0.27211E-01 rms(prec ) = 0.29731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 8.3550 4.0768 2.3226 2.8850 2.5515 2.5515 1.7123 1.7123 1.8776 0.7370 1.1449 1.1449 1.0184 1.0184 1.1410 0.9131 0.9131 0.8378 0.8378 0.6917 0.6917 0.5764 0.5764 0.7145 0.7145 0.4267 0.6411 0.6411 0.6412 0.5583 0.3144 0.1104 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38057.85528709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43403020 PAW double counting = 35052.29977839 -34382.91334178 entropy T*S EENTRO = -0.01641581 eigenvalues EBANDS = -2619.90647582 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47350223 eV energy without entropy = -442.45708642 energy(sigma->0) = -442.46803029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) : 0.2202326E-03 (-0.2520847E-05) number of electron 325.9999732 magnetization augmentation part 9.2295142 magnetization Broyden mixing: rms(total) = 0.28580E-01 rms(broyden)= 0.28579E-01 rms(prec ) = 0.31242E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 8.3876 4.1196 2.3226 2.8854 2.5515 2.5515 1.7133 1.7133 1.8496 0.7370 1.1391 1.1391 1.0211 1.0211 1.1507 0.9136 0.9136 0.8365 0.8365 0.6901 0.6901 0.5764 0.5764 0.7146 0.7146 0.6401 0.6401 0.4267 0.6364 0.5590 0.3144 0.1104 0.1104 0.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38057.76017446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43480424 PAW double counting = 35053.33080876 -34383.94452321 entropy T*S EENTRO = -0.01500557 eigenvalues EBANDS = -2620.00340143 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47328200 eV energy without entropy = -442.45827642 energy(sigma->0) = -442.46828014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.6469983E-04 (-0.1887222E-06) number of electron 325.9999732 magnetization augmentation part 9.2294660 magnetization Broyden mixing: rms(total) = 0.28623E-01 rms(broyden)= 0.28623E-01 rms(prec ) = 0.31292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2951 8.3843 4.0859 2.3226 2.8711 2.5711 2.5711 1.7130 1.7130 1.8512 0.7370 1.1391 1.1391 1.1510 1.0216 1.0216 0.9140 0.9140 0.8366 0.8366 0.6898 0.6898 0.5764 0.5764 0.7152 0.7152 0.6368 0.6368 0.6368 0.4267 0.5596 0.3144 0.1104 0.1104 0.0493 0.0912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38057.75399824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43475270 PAW double counting = 35053.20019893 -34383.81388961 entropy T*S EENTRO = -0.01495747 eigenvalues EBANDS = -2620.00953329 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47321730 eV energy without entropy = -442.45825983 energy(sigma->0) = -442.46823147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.1388313E-04 (-0.2704518E-07) number of electron 325.9999732 magnetization augmentation part 9.2294869 magnetization Broyden mixing: rms(total) = 0.28610E-01 rms(broyden)= 0.28610E-01 rms(prec ) = 0.31278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 8.3212 4.0618 2.3226 3.0643 2.4910 2.4910 1.7111 1.7111 1.9351 0.7370 1.1544 1.1544 1.0033 1.0033 1.1114 0.3797 0.9123 0.9123 0.8355 0.8355 0.6904 0.6904 0.5764 0.5764 0.7115 0.7115 0.6641 0.6641 0.4267 0.5906 0.5602 0.1104 0.1104 0.3144 0.2834 0.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38057.74912741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43452491 PAW double counting = 35052.92083540 -34383.53442374 entropy T*S EENTRO = -0.01496792 eigenvalues EBANDS = -2620.01425434 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47320341 eV energy without entropy = -442.45823549 energy(sigma->0) = -442.46821410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.4489193E-05 (-0.5632397E-07) number of electron 325.9999732 magnetization augmentation part 9.2294869 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23392.60233547 -Hartree energ DENC = -38057.77357442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.43543490 PAW double counting = 35053.82103360 -34384.43505742 entropy T*S EENTRO = -0.01499771 eigenvalues EBANDS = -2619.99024755 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -442.47319892 eV energy without entropy = -442.45820121 energy(sigma->0) = -442.46819969 -------------------------------------------------------------------------------------------------------- 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 -89.7268 2 -89.7677 3 -89.7229 4 -89.7453 5 -89.9223 6 -89.8924 7 -89.6189 8 -90.0649 9 -89.6245 10 -90.0572 11 -91.1825 12 -89.6982 13 -89.7601 14 -89.7230 15 -89.8336 16 -89.8963 17 -90.0194 18 -89.7372 19 -90.0524 20 -89.7709 21 -90.0667 22 -89.7247 23 -89.7795 24 -89.7272 25 -89.7353 26 -90.0659 27 -89.9884 28 -89.6191 29 -90.0685 30 -89.6576 31 -90.0621 32 -89.7020 33 -89.7614 34 -89.7085 35 -89.8040 36 -89.9059 37 -90.1121 38 -89.7725 39 -90.0525 40 -89.7910 41 -90.0645 42 -90.9778 43 -77.1311 44 -76.7853 45 -76.8514 46 -76.8508 47 -76.7069 48 -76.7802 49 -76.8517 50 -76.8557 51 -76.5856 52 -76.8803 53 -76.8451 54 -76.8522 55 -76.7052 56 -76.8916 57 -76.8528 58 -76.8470 59 -39.9769 60 -40.1574 61 -40.1865 62 -39.8770 63 -43.1947 64 -40.1834 65 -40.1593 66 -40.4173 67 -40.0221 68 -40.1671 69 -40.1844 70 -39.8503 71 -40.1850 72 -40.1527 73 -36.4744 74 -70.2236 75 -80.9304 76 -81.1721 77 -80.9123 78 -80.4173 79 -76.8672 80 -80.3077 E-fermi : -0.6893 XC(G=0): -5.5335 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.8272 2.00000 2 -25.3674 2.00000 3 -24.8365 2.00000 4 -24.3782 2.00000 5 -23.7719 2.00000 6 -21.6486 2.00000 7 -21.6070 2.00000 8 -21.5895 2.00000 9 -21.5461 2.00000 10 -21.1994 2.00000 11 -21.0744 2.00000 12 -21.0596 2.00000 13 -21.0584 2.00000 14 -21.0568 2.00000 15 -21.0522 2.00000 16 -20.9411 2.00000 17 -20.9361 2.00000 18 -20.8890 2.00000 19 -20.6200 2.00000 20 -20.5598 2.00000 21 -20.4236 2.00000 22 -20.1991 2.00000 23 -16.7816 2.00000 24 -12.2744 2.00000 25 -11.7076 2.00000 26 -11.4182 2.00000 27 -11.2182 2.00000 28 -11.1665 2.00000 29 -10.9311 2.00000 30 -10.8045 2.00000 31 -10.6495 2.00000 32 -10.6151 2.00000 33 -10.4662 2.00000 34 -10.2745 2.00000 35 -10.2481 2.00000 36 -10.1445 2.00000 37 -10.1278 2.00000 38 -10.0795 2.00000 39 -9.9929 2.00000 40 -9.9681 2.00000 41 -9.7593 2.00000 42 -9.6771 2.00000 43 -9.6289 2.00000 44 -9.5705 2.00000 45 -9.5464 2.00000 46 -9.4749 2.00000 47 -9.3344 2.00000 48 -9.0458 2.00000 49 -9.0352 2.00000 50 -8.9959 2.00000 51 -8.7998 2.00000 52 -8.7033 2.00000 53 -8.5972 2.00000 54 -8.5160 2.00000 55 -8.3488 2.00000 56 -8.2146 2.00000 57 -8.1474 2.00000 58 -7.9449 2.00000 59 -7.7711 2.00000 60 -7.7139 2.00000 61 -7.6231 2.00000 62 -7.5924 2.00000 63 -7.5880 2.00000 64 -7.5099 2.00000 65 -7.4902 2.00000 66 -7.3339 2.00000 67 -7.2740 2.00000 68 -7.1014 2.00000 69 -7.0378 2.00000 70 -6.9964 2.00000 71 -6.9043 2.00000 72 -6.8235 2.00000 73 -6.7530 2.00000 74 -6.7355 2.00000 75 -6.6669 2.00000 76 -6.6314 2.00000 77 -6.5687 2.00000 78 -6.3772 2.00000 79 -6.2892 2.00000 80 -6.2457 2.00000 81 -6.1623 2.00000 82 -6.0864 2.00000 83 -5.9527 2.00000 84 -5.8866 2.00000 85 -5.8372 2.00000 86 -5.7690 2.00000 87 -5.7433 2.00000 88 -5.6669 2.00000 89 -5.6097 2.00000 90 -5.5652 2.00000 91 -5.5629 2.00000 92 -5.4523 2.00000 93 -5.3638 2.00000 94 -5.2634 2.00000 95 -5.1853 2.00000 96 -5.1192 2.00000 97 -5.0698 2.00000 98 -4.9334 2.00000 99 -4.9161 2.00000 100 -4.8952 2.00000 101 -4.8756 2.00000 102 -4.8708 2.00000 103 -4.7937 2.00000 104 -4.7199 2.00000 105 -4.7036 2.00000 106 -4.6294 2.00000 107 -4.6089 2.00000 108 -4.5864 2.00000 109 -4.5724 2.00000 110 -4.5295 2.00000 111 -4.5067 2.00000 112 -4.4822 2.00000 113 -4.4202 2.00000 114 -4.4039 2.00000 115 -4.3628 2.00000 116 -4.3180 2.00000 117 -4.2844 2.00000 118 -4.1374 2.00000 119 -4.1085 2.00000 120 -4.0865 2.00000 121 -4.0303 2.00000 122 -3.9993 2.00000 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0.108E+00 0.526E+02 -.793E+03 -.334E+03 -.637E+02 0.809E+03 0.379E+03 0.108E+02 -.160E+02 -.449E+02 -.144E-01 -.276E+00 -.989E-01 0.212E+03 -.746E+03 -.818E+01 -.244E+03 0.758E+03 0.188E+02 0.317E+02 -.113E+02 -.105E+02 0.108E+00 -.198E+00 0.851E-02 0.356E+02 -.807E+03 -.653E+02 -.379E+02 0.831E+03 0.689E+02 0.279E+01 -.276E+02 -.424E+01 0.340E-01 -.244E+00 -.572E-01 -.234E+03 -.854E+03 0.270E+03 0.247E+03 0.869E+03 -.282E+03 -.108E+02 -.150E+02 0.120E+02 -.596E-01 -.552E+00 0.210E+00 ----------------------------------------------------------------------------------------------- -.108E+03 0.500E+02 0.337E+02 -.568E-13 -.216E-11 -.568E-13 0.107E+03 -.487E+02 -.334E+02 0.363E+00 -.132E+01 -.252E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50536 7.78947 0.67919 0.003518 0.001985 0.039280 6.50978 9.75714 4.81567 0.001625 0.012651 0.005722 0.75718 7.78439 2.08786 0.003207 -0.001287 -0.031191 0.75982 9.70943 3.44395 -0.008160 0.012299 -0.007613 6.57516 13.73540 4.74896 0.042254 -0.491958 -0.504749 0.79017 13.61323 3.31422 -0.025027 -0.100179 0.195811 6.49514 11.61851 0.71750 0.010203 0.044819 0.006393 6.47754 5.81673 4.79184 0.000143 -0.002873 -0.030782 0.75990 11.61139 2.08392 0.012590 0.004358 -0.013364 0.72903 5.79813 3.40127 0.000599 -0.007268 0.029172 2.67577 16.60598 5.62164 -2.776525 -0.334971 2.482140 6.50863 7.80047 6.12059 -0.002024 -0.001025 0.034050 6.50866 9.73010 10.17527 -0.014065 0.010720 0.002761 0.75921 7.82347 7.52420 0.003923 0.002094 -0.042295 0.76716 9.80996 8.80842 0.005109 0.007393 0.014473 6.52791 13.60863 10.29856 0.008172 -0.103804 -0.316180 0.78300 13.73459 8.89537 -0.138796 -0.526685 0.541175 6.52089 11.75847 6.08085 -0.003851 -0.029318 0.011636 6.47740 5.79760 10.21523 0.003674 -0.009640 -0.023400 0.77014 11.79413 7.49103 -0.013573 0.035255 -0.028709 0.73107 5.82476 8.83207 0.001867 -0.009153 0.024191 2.67368 7.78970 0.68045 0.004763 0.005124 0.042831 2.67977 9.74246 4.80894 0.001624 0.021861 -0.020792 4.59015 7.79280 2.08730 0.001527 0.013341 -0.041046 4.59748 9.72011 3.44380 -0.002127 0.017935 0.009754 2.69217 13.66658 4.71739 0.050550 -0.995640 -0.909341 4.64235 13.70736 3.37822 0.073338 -0.425385 0.141944 2.70109 11.61328 0.73575 -0.017963 0.033259 0.008259 2.64423 5.80917 4.79093 0.004404 -0.006789 -0.041550 4.60779 11.66444 2.14416 -0.023451 -0.018178 0.018257 4.56111 5.80583 3.40197 0.003063 -0.008640 0.037153 2.67128 7.79084 6.11896 0.004339 0.012863 0.047769 2.68590 9.73227 10.18049 0.002653 0.011401 0.002735 4.58924 7.80827 7.51489 0.006070 -0.003253 -0.036004 4.59685 9.78422 8.80109 -0.007550 0.007799 0.020284 2.69750 13.59930 10.32207 -0.078714 -0.072470 -0.344216 4.59445 13.69441 8.89151 0.023133 -0.429000 0.497625 2.68673 11.72931 6.08609 0.027367 -0.015753 0.044569 2.64645 5.79804 10.21680 0.005299 -0.012470 -0.024146 4.60437 11.76519 7.48988 -0.002758 0.028180 -0.021853 4.56153 5.81678 8.83038 0.002557 -0.010905 0.022098 4.57061 16.74446 8.02891 1.760363 -0.900522 1.387055 2.55036 14.94867 5.70961 1.084235 1.714649 0.120184 0.86293 14.93271 2.27501 0.032014 0.098987 -0.014209 2.56148 4.50632 5.85991 0.000466 0.009221 0.003188 0.64411 4.48824 2.34080 -0.002662 0.003776 -0.004277 2.77765 14.92438 0.50340 0.047177 0.127719 0.130765 0.83435 15.21416 8.30556 3.574109 -7.122158 6.351141 2.56141 4.49261 0.44502 -0.003409 0.004458 0.002289 0.64718 4.54103 7.74059 -0.002415 0.010632 -0.005556 6.61367 15.01160 5.76433 -0.245808 0.355277 0.379142 4.72638 14.94850 2.25843 -0.056600 0.289808 0.097094 6.39176 4.51691 5.86435 -0.000297 0.005845 0.001503 4.47851 4.49720 2.33970 -0.002101 0.009255 -0.001963 6.60576 14.93921 0.47518 -0.030020 0.115375 0.146776 4.55278 15.09589 8.05024 -0.232600 0.792904 -0.396818 6.39360 4.49241 0.44377 -0.003199 0.007287 0.001342 4.47685 4.52911 7.74385 -0.001864 0.003098 -0.004730 0.09699 15.04285 1.62565 -0.019674 -0.016558 -0.018604 7.15190 4.43401 6.51675 0.001733 -0.001857 -0.000859 1.40246 4.39881 1.68885 0.003196 -0.001845 -0.000429 2.01238 15.03982 1.15743 0.000468 -0.023943 -0.041720 0.57982 15.83100 7.79336 -3.334852 7.536167 -6.493491 7.15156 4.40295 1.09651 0.002981 -0.003291 -0.001659 1.40904 4.44781 7.09132 0.001593 -0.003945 0.000931 7.27058 15.73407 5.74969 0.186996 0.177648 -0.114321 3.94218 15.06288 1.63226 -0.058392 -0.030176 -0.073446 3.32020 4.42238 6.51336 0.005960 -0.002921 -0.000025 5.23672 4.40698 1.68749 0.002492 -0.001601 -0.000171 5.84542 15.04056 1.14247 0.076262 -0.011105 -0.093381 3.32019 4.40405 1.09680 0.000119 -0.000769 -0.000505 5.23783 4.44185 7.09266 0.003174 -0.005220 -0.000056 3.43155 18.80807 6.98164 -0.782604 3.328475 0.942054 3.53375 17.38386 6.86725 -0.487695 0.765264 0.597252 6.10198 17.16226 7.82130 -0.294414 0.083520 -0.168609 2.44183 17.26365 4.26704 -0.585007 0.110087 -3.231324 4.19957 17.23399 9.50061 -0.224037 0.058915 -0.213280 1.09642 16.85820 6.16420 0.243664 -0.075557 0.077387 3.30845 20.06517 7.19879 0.445946 -3.954433 -0.640731 4.24683 17.98556 5.38200 1.701717 -0.119156 -0.560791 ----------------------------------------------------------------------------------- total drift: 0.086407 -0.029673 0.065389 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -442.4731989230 eV energy without entropy= -442.4582012149 energy(sigma->0) = -442.46819969 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.928 0.061 1.712 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.931 0.175 1.809 6 0.709 0.929 0.152 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.725 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.625 0.942 0.486 2.053 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.705 15 0.723 0.919 0.060 1.702 16 0.713 0.917 0.152 1.782 17 0.699 0.918 0.196 1.813 18 0.726 0.920 0.056 1.701 19 0.706 0.918 0.149 1.773 20 0.726 0.916 0.055 1.696 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.713 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.707 0.935 0.176 1.818 27 0.709 0.921 0.153 1.783 28 0.725 0.939 0.059 1.724 29 0.706 0.915 0.148 1.770 30 0.726 0.930 0.058 1.714 31 0.706 0.916 0.148 1.770 32 0.725 0.928 0.057 1.710 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.061 1.708 36 0.712 0.920 0.153 1.784 37 0.705 0.912 0.170 1.787 38 0.725 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.919 0.055 1.698 41 0.706 0.916 0.149 1.770 42 0.629 0.959 0.486 2.075 43 1.245 2.956 0.006 4.208 44 1.246 2.939 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.939 0.009 4.194 48 1.230 3.084 0.010 4.324 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.241 2.961 0.010 4.211 52 1.246 2.944 0.009 4.199 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.972 0.005 4.213 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 0.195 0.011 0.001 0.208 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 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.095 0.003 0.000 0.098 74 1.015 2.071 0.011 3.097 75 1.474 3.749 0.006 5.228 76 1.477 3.778 0.008 5.263 77 1.475 3.745 0.006 5.226 78 1.470 3.752 0.004 5.226 79 1.477 3.678 0.002 5.157 80 1.501 3.608 0.004 5.113 -------------------------------------------------- tot 61.84 110.53 5.08 177.44 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 907.065 User time (sec): 904.770 System time (sec): 2.296 Elapsed time (sec): 907.176 Maximum memory used (kb): 1628300. Average memory used (kb): N/A Minor page faults: 214872 Major page faults: 0 Voluntary context switches: 9573