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 16:31:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69 12 0.848 0.307 0.564- 2 2.36 14 2.37 34 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36 17 0.098 0.541 0.823- 48 1.67 16 2.35 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.356 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69 43 0.364 0.593 0.518- 11 1.62 26 1.66 44 0.111 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.596 0.742- 63 0.97 17 1.67 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.843 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.211- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.592 0.594 0.743- 42 1.62 37 1.65 57 0.833 0.177 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.016 0.621 0.740- 48 0.97 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.518- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.458 0.725 0.640- 74 1.04 74 0.469 0.684 0.634- 73 1.04 11 1.69 42 1.69 75 0.808 0.672 0.722- 42 1.61 76 0.391 0.680 0.388- 11 1.60 77 0.562 0.681 0.875- 42 1.60 78 0.140 0.671 0.537- 11 1.62 79 0.423 0.793 0.667- 80 1.62 80 0.578 0.795 0.565- 79 1.62 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.847833820 0.306661400 0.063438490 0.848044820 0.385033570 0.444741280 0.097692560 0.306687320 0.193189380 0.097975260 0.382924170 0.318093470 0.853430130 0.540664740 0.434821300 0.103407830 0.537179950 0.308916310 0.849337430 0.458021290 0.064910110 0.844262040 0.228856350 0.441952260 0.099152290 0.458188520 0.193108650 0.094289560 0.228207760 0.314245300 0.345500120 0.657272100 0.521074450 0.847739310 0.307309390 0.564255870 0.849066640 0.383025670 0.938963410 0.097836940 0.307383590 0.693079320 0.098936080 0.385293070 0.812098480 0.849468840 0.536834870 0.948668230 0.098423440 0.540565490 0.822615060 0.849744260 0.463894190 0.563045910 0.844208170 0.228109550 0.942716740 0.098647110 0.464118400 0.693323560 0.094222720 0.228868480 0.815010010 0.347633600 0.306613860 0.063456360 0.348360570 0.384892210 0.444433820 0.597738500 0.306554680 0.192981880 0.598440400 0.382766300 0.317781470 0.355628050 0.539045670 0.433091840 0.605174820 0.536917410 0.307353360 0.348725010 0.457871960 0.065558610 0.344416380 0.228768060 0.441906630 0.599612400 0.457935680 0.192431740 0.594353190 0.228097960 0.314042450 0.347916240 0.307214410 0.564256040 0.348460500 0.383018960 0.939223250 0.597840250 0.307398570 0.693273970 0.598743070 0.385223380 0.812627360 0.347165160 0.536537940 0.949950730 0.596605930 0.538914430 0.824586210 0.349081330 0.463466660 0.563827270 0.344065610 0.228060900 0.942803810 0.599591050 0.463651520 0.692720170 0.594125870 0.228861430 0.815142460 0.604320520 0.658024200 0.740996630 0.363974940 0.593372640 0.518001910 0.111435130 0.589537220 0.212958270 0.333418510 0.177636770 0.541586290 0.083226880 0.176554310 0.216019610 0.360948090 0.588580330 0.046094510 0.112423060 0.596465640 0.742049440 0.333182470 0.176435620 0.041095520 0.083418660 0.177862310 0.714965990 0.842760210 0.595760730 0.517396040 0.613584220 0.588812100 0.210517260 0.833370320 0.177782840 0.541783530 0.583398590 0.176409540 0.215910180 0.861948290 0.589161710 0.044409670 0.591531880 0.594020170 0.742722310 0.833425760 0.176507080 0.041071910 0.583349980 0.177884490 0.715028080 0.011691660 0.593055840 0.152624470 0.932662310 0.174518590 0.601963600 0.182241160 0.173095170 0.155850660 0.261313130 0.593138700 0.106039060 0.016055130 0.621429200 0.740170720 0.932336870 0.173158730 0.101383780 0.182762300 0.174533300 0.654873380 0.939860100 0.620848750 0.518312600 0.512440660 0.592828970 0.151413930 0.432632830 0.174365560 0.601806210 0.682330510 0.173004090 0.155649110 0.761964790 0.593199010 0.104717550 0.432216430 0.173014570 0.101270360 0.682707000 0.174607900 0.654914790 0.458188900 0.724854290 0.640075410 0.469356720 0.684087430 0.633734910 0.807851530 0.672222050 0.721534980 0.391267540 0.680064220 0.387684360 0.562048410 0.681124810 0.874789760 0.140353710 0.670693450 0.537286360 0.423116960 0.793408870 0.666569270 0.578029220 0.795461180 0.565261880 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) 0.84783382 0.30666140 0.06343849 0.84804482 0.38503357 0.44474128 0.09769256 0.30668732 0.19318938 0.09797526 0.38292417 0.31809347 0.85343013 0.54066474 0.43482130 0.10340783 0.53717995 0.30891631 0.84933743 0.45802129 0.06491011 0.84426204 0.22885635 0.44195226 0.09915229 0.45818852 0.19310865 0.09428956 0.22820776 0.31424530 0.34550012 0.65727210 0.52107445 0.84773931 0.30730939 0.56425587 0.84906664 0.38302567 0.93896341 0.09783694 0.30738359 0.69307932 0.09893608 0.38529307 0.81209848 0.84946884 0.53683487 0.94866823 0.09842344 0.54056549 0.82261506 0.84974426 0.46389419 0.56304591 0.84420817 0.22810955 0.94271674 0.09864711 0.46411840 0.69332356 0.09422272 0.22886848 0.81501001 0.34763360 0.30661386 0.06345636 0.34836057 0.38489221 0.44443382 0.59773850 0.30655468 0.19298188 0.59844040 0.38276630 0.31778147 0.35562805 0.53904567 0.43309184 0.60517482 0.53691741 0.30735336 0.34872501 0.45787196 0.06555861 0.34441638 0.22876806 0.44190663 0.59961240 0.45793568 0.19243174 0.59435319 0.22809796 0.31404245 0.34791624 0.30721441 0.56425604 0.34846050 0.38301896 0.93922325 0.59784025 0.30739857 0.69327397 0.59874307 0.38522338 0.81262736 0.34716516 0.53653794 0.94995073 0.59660593 0.53891443 0.82458621 0.34908133 0.46346666 0.56382727 0.34406561 0.22806090 0.94280381 0.59959105 0.46365152 0.69272017 0.59412587 0.22886143 0.81514246 0.60432052 0.65802420 0.74099663 0.36397494 0.59337264 0.51800191 0.11143513 0.58953722 0.21295827 0.33341851 0.17763677 0.54158629 0.08322688 0.17655431 0.21601961 0.36094809 0.58858033 0.04609451 0.11242306 0.59646564 0.74204944 0.33318247 0.17643562 0.04109552 0.08341866 0.17786231 0.71496599 0.84276021 0.59576073 0.51739604 0.61358422 0.58881210 0.21051726 0.83337032 0.17778284 0.54178353 0.58339859 0.17640954 0.21591018 0.86194829 0.58916171 0.04440967 0.59153188 0.59402017 0.74272231 0.83342576 0.17650708 0.04107191 0.58334998 0.17788449 0.71502808 0.01169166 0.59305584 0.15262447 0.93266231 0.17451859 0.60196360 0.18224116 0.17309517 0.15585066 0.26131313 0.59313870 0.10603906 0.01605513 0.62142920 0.74017072 0.93233687 0.17315873 0.10138378 0.18276230 0.17453330 0.65487338 0.93986010 0.62084875 0.51831260 0.51244066 0.59282897 0.15141393 0.43263283 0.17436556 0.60180621 0.68233051 0.17300409 0.15564911 0.76196479 0.59319901 0.10471755 0.43221643 0.17301457 0.10127036 0.68270700 0.17460790 0.65491479 0.45818890 0.72485429 0.64007541 0.46935672 0.68408743 0.63373491 0.80785153 0.67222205 0.72153498 0.39126754 0.68006422 0.38768436 0.56204841 0.68112481 0.87478976 0.14035371 0.67069345 0.53728636 0.42311696 0.79340887 0.66656927 0.57802922 0.79546118 0.56526188 position of ions in cartesian coordinates (Angst): 6.49703535 7.76656795 0.68749941 6.49865226 9.75143720 4.81977688 0.74862786 7.76722440 2.09364354 0.75079421 9.69801411 3.44726164 6.53992043 13.69298334 4.71227148 0.79242454 13.60472685 3.34780637 6.50855766 11.59993879 0.70344774 6.46966444 5.79606169 4.78955155 0.75981391 11.60417410 2.09276865 0.72255033 5.77963537 3.40555802 2.64760197 16.64620466 5.64701929 6.49631111 7.78297907 6.11498757 6.50648257 9.70058472 10.17579060 0.74973425 7.78485828 7.51108079 0.75815707 9.75800935 8.80092237 6.50956467 13.59598728 10.28096426 0.75422866 13.69046971 8.91489329 6.51167524 11.74867703 6.10187492 6.46925163 5.77714809 10.21646642 0.75594267 11.75435542 7.51372768 0.72203813 5.79636890 8.83247538 2.66395104 7.76536394 0.68769307 2.66952188 9.74785709 4.81644486 4.58052990 7.76386514 2.09139481 4.58590863 9.69401587 3.44388041 2.72521331 13.65197845 4.69352887 4.63751516 13.59807771 3.33086827 2.67231462 11.59615683 0.71047570 2.63929716 5.79382564 4.78905705 4.59488978 11.59777062 2.08543280 4.55458793 5.77685455 3.40335968 2.66611694 7.78057359 6.11498941 2.67028766 9.70041478 10.17860656 4.58130962 7.78523766 7.51319026 4.58822802 9.75624437 8.80665398 2.66036134 13.58846718 10.29486305 4.57185090 13.64865464 8.93625515 2.67504514 11.73784932 6.11034272 2.63660918 5.77591597 10.21741002 4.59472618 11.74253113 7.50718859 4.55284595 5.79619035 8.83391078 4.63096858 16.66525249 8.03037314 2.78917636 15.02787416 5.61372138 0.85393854 14.93073754 2.30788414 2.55501938 4.49886436 5.86931144 0.63777590 4.47144977 2.34106068 2.76598131 14.90650315 0.49953819 0.86150915 15.10620809 8.04178271 2.55321059 4.46844380 0.44536284 0.63924553 4.50457644 7.74827232 6.45815577 15.08835540 5.60715541 4.70195724 14.91237301 2.28143028 6.38620010 4.50256376 5.87144898 4.47064174 4.46778329 2.33987476 6.60519594 14.92122730 0.48127914 4.53296795 15.04427363 8.04907478 6.38662494 4.47025361 0.44510697 4.47026923 4.50513817 7.74894521 0.08959436 15.01985082 1.65403106 7.14708455 4.41989271 6.52363604 1.39653223 4.38384289 1.68899412 2.00246865 15.02194934 1.14917286 0.12303207 15.73844021 8.02142254 7.14459067 4.38545263 1.09872238 1.40052578 4.42026526 7.09703309 7.20224193 15.72373961 5.61708841 3.92688402 15.01410506 1.64091213 3.31530864 4.41601705 6.52193037 5.22876693 4.38153618 1.68680987 5.83901238 15.02347677 1.13485132 3.31211772 4.38180160 1.09749322 5.23165201 4.42215460 7.09748186 3.51114736 18.35780472 6.93666364 3.59672748 17.32533507 6.86794999 6.19064706 17.02483008 7.81946218 2.99832229 17.22344245 4.20143621 4.30703317 17.25030316 9.48032407 1.07554452 16.98611645 5.82271198 3.24238758 20.09403172 7.22378449 4.42949572 20.14600894 6.12588996 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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 2357 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2088435E+04 (-0.1160627E+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 = 21721.07801587 -Hartree energ DENC = -35904.85500443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69947231 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00327111 eigenvalues EBANDS = -537.57772292 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2088.43538484 eV energy without entropy = 2088.43211373 energy(sigma->0) = 2088.43429447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2229658E+04 (-0.2142169E+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 = 21721.07801587 -Hartree energ DENC = -35904.85500443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69947231 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00661305 eigenvalues EBANDS = -2767.23922945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.22277976 eV energy without entropy = -141.22939281 energy(sigma->0) = -141.22498411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3205794E+03 (-0.3170537E+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 = 21721.07801587 -Hartree energ DENC = -35904.85500443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69947231 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00114936 eigenvalues EBANDS = -3087.81088757 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.80220029 eV energy without entropy = -461.80105093 energy(sigma->0) = -461.80181717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1345201E+02 (-0.1324129E+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 = 21721.07801587 -Hartree energ DENC = -35904.85500443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69947231 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00899872 eigenvalues EBANDS = -3101.25504416 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.25420623 eV energy without entropy = -475.24520751 energy(sigma->0) = -475.25120666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.5096755E+00 (-0.5087219E+00) number of electron 325.9999968 magnetization augmentation part 12.3807641 magnetization Broyden mixing: rms(total) = 0.43523E+01 rms(broyden)= 0.43492E+01 rms(prec ) = 0.45622E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -35904.85500443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.69947231 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00404121 eigenvalues EBANDS = -3101.76967714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.76388170 eV energy without entropy = -475.75984049 energy(sigma->0) = -475.76253463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1670842E+02 (-0.2430463E+02) number of electron 325.9999922 magnetization augmentation part 7.8897594 magnetization Broyden mixing: rms(total) = 0.41076E+01 rms(broyden)= 0.41056E+01 rms(prec ) = 0.45005E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5408 0.5408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36288.82210898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.19088306 PAW double counting = 19956.38315971 -19288.08333953 entropy T*S EENTRO = 0.05193574 eigenvalues EBANDS = -2721.73588307 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -459.05546299 eV energy without entropy = -459.10739873 energy(sigma->0) = -459.07277491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1064647E+02 (-0.4214265E+01) number of electron 325.9999973 magnetization augmentation part 9.2168349 magnetization Broyden mixing: rms(total) = 0.18455E+01 rms(broyden)= 0.18424E+01 rms(prec ) = 0.19063E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7768 1.1330 0.4207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36330.10235376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.56222168 PAW double counting = 23611.05615672 -22940.67691120 entropy T*S EENTRO = -0.01718547 eigenvalues EBANDS = -2670.19081262 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.40899456 eV energy without entropy = -448.39180909 energy(sigma->0) = -448.40326607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1764 total energy-change (2. order) : 0.2496455E+01 (-0.7007307E+00) number of electron 325.9999982 magnetization augmentation part 9.5230311 magnetization Broyden mixing: rms(total) = 0.11521E+01 rms(broyden)= 0.11517E+01 rms(prec ) = 0.12533E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 0.4777 0.8612 1.9827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36373.71439764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.75160828 PAW double counting = 28922.54065171 -28252.69390320 entropy T*S EENTRO = -0.02237673 eigenvalues EBANDS = -2627.73401158 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91253909 eV energy without entropy = -445.89016236 energy(sigma->0) = -445.90508018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.8863248E-01 (-0.1692775E+01) number of electron 325.9999937 magnetization augmentation part 8.9222522 magnetization Broyden mixing: rms(total) = 0.91407E+00 rms(broyden)= 0.90760E+00 rms(prec ) = 0.94820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9719 2.0927 0.9503 0.4224 0.4224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36416.57294560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.31274460 PAW double counting = 34541.98787933 -33873.30805990 entropy T*S EENTRO = 0.00403772 eigenvalues EBANDS = -2590.38471780 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00117157 eV energy without entropy = -446.00520929 energy(sigma->0) = -446.00251748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.3723880E+00 (-0.1450710E+00) number of electron 325.9999938 magnetization augmentation part 8.8779091 magnetization Broyden mixing: rms(total) = 0.80332E+00 rms(broyden)= 0.80307E+00 rms(prec ) = 0.84476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0000 1.8472 0.4946 0.9603 0.8488 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36419.59793423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87365741 PAW double counting = 35076.40118516 -34407.57414608 entropy T*S EENTRO = 0.00384143 eigenvalues EBANDS = -2587.69527730 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62878352 eV energy without entropy = -445.63262496 energy(sigma->0) = -445.63006400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.8950660E+00 (-0.9425512E-01) number of electron 325.9999940 magnetization augmentation part 8.9669516 magnetization Broyden mixing: rms(total) = 0.51390E+00 rms(broyden)= 0.51374E+00 rms(prec ) = 0.55068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1251 1.8568 1.8568 1.1760 0.8211 0.5201 0.5201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36411.97377919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.10574836 PAW double counting = 34257.58311241 -33588.06903800 entropy T*S EENTRO = 0.00325268 eigenvalues EBANDS = -2594.34290385 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.73371751 eV energy without entropy = -444.73697019 energy(sigma->0) = -444.73480173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.5464229E-01 (-0.4816121E+00) number of electron 325.9999989 magnetization augmentation part 9.6321325 magnetization Broyden mixing: rms(total) = 0.10942E+01 rms(broyden)= 0.10846E+01 rms(prec ) = 0.11970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 2.3415 1.1375 1.1375 0.7959 0.7959 0.4736 0.3513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36419.00169131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.13909129 PAW double counting = 34112.11506050 -33442.21418104 entropy T*S EENTRO = -0.03945115 eigenvalues EBANDS = -2587.63779359 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.67907522 eV energy without entropy = -444.63962407 energy(sigma->0) = -444.66592483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.2058758E+00 (-0.7653468E+00) number of electron 325.9999941 magnetization augmentation part 9.0097668 magnetization Broyden mixing: rms(total) = 0.36942E+00 rms(broyden)= 0.34977E+00 rms(prec ) = 0.38835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9345 2.3826 1.2149 1.2149 0.7175 0.7175 0.4862 0.4862 0.2563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36419.92841865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.02789481 PAW double counting = 34735.63247186 -34066.00183640 entropy T*S EENTRO = 0.01477465 eigenvalues EBANDS = -2587.17797573 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.47319937 eV energy without entropy = -444.48797402 energy(sigma->0) = -444.47812426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.1704810E-01 (-0.7505187E-02) number of electron 325.9999942 magnetization augmentation part 9.0121307 magnetization Broyden mixing: rms(total) = 0.29433E+00 rms(broyden)= 0.29364E+00 rms(prec ) = 0.32867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9739 2.4006 1.2131 1.2131 0.9332 0.9332 0.6363 0.6363 0.4652 0.3344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36422.70220587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.99636826 PAW double counting = 34743.56761994 -34073.92199951 entropy T*S EENTRO = 0.00456236 eigenvalues EBANDS = -2584.36038654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45615128 eV energy without entropy = -444.46071363 energy(sigma->0) = -444.45767206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.7260459E-01 (-0.1888042E-01) number of electron 325.9999953 magnetization augmentation part 9.1532254 magnetization Broyden mixing: rms(total) = 0.51651E-01 rms(broyden)= 0.43565E-01 rms(prec ) = 0.47719E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 2.4043 1.3497 1.3497 1.0135 1.0135 0.6580 0.6580 0.5652 0.4502 0.3452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36427.48444091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03060810 PAW double counting = 34769.09387002 -34099.43299863 entropy T*S EENTRO = -0.02322138 eigenvalues EBANDS = -2579.52725396 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38354669 eV energy without entropy = -444.36032530 energy(sigma->0) = -444.37580623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.2229962E-01 (-0.1051046E-02) number of electron 325.9999952 magnetization augmentation part 9.1470129 magnetization Broyden mixing: rms(total) = 0.36126E-01 rms(broyden)= 0.36040E-01 rms(prec ) = 0.39200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0329 2.5394 1.5745 1.5745 1.0649 1.0649 0.7778 0.7778 0.5928 0.5928 0.4618 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36428.95737609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07331656 PAW double counting = 34802.57721124 -34132.93437942 entropy T*S EENTRO = -0.02472672 eigenvalues EBANDS = -2578.09978196 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40584631 eV energy without entropy = -444.38111959 energy(sigma->0) = -444.39760407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.5163297E-02 (-0.9125512E-03) number of electron 325.9999954 magnetization augmentation part 9.1621126 magnetization Broyden mixing: rms(total) = 0.42305E-01 rms(broyden)= 0.41798E-01 rms(prec ) = 0.45742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 2.5620 2.5620 1.3859 1.3859 0.9502 0.9502 0.7459 0.7459 0.5749 0.5749 0.4602 0.3419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36433.79280891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22375104 PAW double counting = 34897.27531462 -34227.67439041 entropy T*S EENTRO = -0.01877618 eigenvalues EBANDS = -2573.38398984 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41100961 eV energy without entropy = -444.39223342 energy(sigma->0) = -444.40475088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.7304045E-02 (-0.2905283E-03) number of electron 325.9999955 magnetization augmentation part 9.1806322 magnetization Broyden mixing: rms(total) = 0.85663E-01 rms(broyden)= 0.85415E-01 rms(prec ) = 0.94993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0809 2.6870 2.3511 1.2889 1.2889 1.1043 1.1043 0.7744 0.7744 0.7264 0.5747 0.5747 0.4615 0.3411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36436.62253964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25831340 PAW double counting = 34897.44876404 -34227.85401963 entropy T*S EENTRO = -0.02206023 eigenvalues EBANDS = -2570.58666167 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41831365 eV energy without entropy = -444.39625343 energy(sigma->0) = -444.41096024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.6523641E-02 (-0.1266281E-03) number of electron 325.9999954 magnetization augmentation part 9.1595090 magnetization Broyden mixing: rms(total) = 0.34581E-01 rms(broyden)= 0.34354E-01 rms(prec ) = 0.38653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0954 2.6245 2.6245 1.2177 1.2177 1.1372 1.1372 0.9931 0.9931 0.6933 0.6933 0.6009 0.6009 0.4610 0.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36437.06018491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29109194 PAW double counting = 34908.51993157 -34238.93484999 entropy T*S EENTRO = -0.01871355 eigenvalues EBANDS = -2570.16895515 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41179001 eV energy without entropy = -444.39307646 energy(sigma->0) = -444.40555216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2959910E-02 (-0.3411406E-04) number of electron 325.9999954 magnetization augmentation part 9.1611819 magnetization Broyden mixing: rms(total) = 0.37777E-01 rms(broyden)= 0.37775E-01 rms(prec ) = 0.42482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 2.6938 2.6938 1.5577 1.5577 1.5793 1.1294 1.1294 0.8529 0.8529 0.7485 0.7485 0.5882 0.5882 0.4612 0.3412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36437.58030630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29546451 PAW double counting = 34902.23311524 -34232.64804274 entropy T*S EENTRO = -0.01875792 eigenvalues EBANDS = -2569.65611280 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41474992 eV energy without entropy = -444.39599200 energy(sigma->0) = -444.40849728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3903138E-03 (-0.6044824E-04) number of electron 325.9999953 magnetization augmentation part 9.1483835 magnetization Broyden mixing: rms(total) = 0.88821E-02 rms(broyden)= 0.82802E-02 rms(prec ) = 0.95544E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1378 2.7987 2.4760 1.6441 1.6441 1.3382 1.3382 0.8977 0.8977 0.9316 0.8152 0.7225 0.7225 0.5878 0.5878 0.4612 0.3412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36438.22569470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31246394 PAW double counting = 34892.67664490 -34223.09052787 entropy T*S EENTRO = -0.02027600 eigenvalues EBANDS = -2569.02764059 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41514024 eV energy without entropy = -444.39486423 energy(sigma->0) = -444.40838157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1238634E-02 (-0.1516424E-04) number of electron 325.9999953 magnetization augmentation part 9.1468660 magnetization Broyden mixing: rms(total) = 0.59906E-02 rms(broyden)= 0.59199E-02 rms(prec ) = 0.68195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1621 3.0273 2.4874 1.8154 1.8154 1.2444 1.2444 0.9869 0.9869 1.1234 0.8006 0.8006 0.7229 0.7229 0.5871 0.5871 0.3412 0.4612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36438.25620355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31281212 PAW double counting = 34891.72860768 -34222.14115872 entropy T*S EENTRO = -0.02055339 eigenvalues EBANDS = -2568.99977309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41637887 eV energy without entropy = -444.39582548 energy(sigma->0) = -444.40952774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6358623E-03 (-0.1021251E-04) number of electron 325.9999953 magnetization augmentation part 9.1460997 magnetization Broyden mixing: rms(total) = 0.43539E-02 rms(broyden)= 0.43384E-02 rms(prec ) = 0.49947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1467 2.8242 2.4168 1.8652 1.8652 1.0921 1.0921 1.1551 1.1551 1.2174 0.8630 0.8630 0.7333 0.7333 0.7858 0.5880 0.5880 0.4612 0.3412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36438.46174712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31280705 PAW double counting = 34888.38141719 -34218.79362560 entropy T*S EENTRO = -0.02074927 eigenvalues EBANDS = -2568.79500706 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41701473 eV energy without entropy = -444.39626547 energy(sigma->0) = -444.41009831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.4590492E-03 (-0.5923348E-05) number of electron 325.9999952 magnetization augmentation part 9.1431341 magnetization Broyden mixing: rms(total) = 0.42209E-02 rms(broyden)= 0.41247E-02 rms(prec ) = 0.46325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2387 2.8182 2.8182 2.4143 1.8718 1.8718 1.1827 1.1827 1.0368 1.0368 1.1335 1.1335 0.7273 0.7273 0.8012 0.8012 0.5876 0.5876 0.4612 0.3412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36438.55312311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31120444 PAW double counting = 34885.46088471 -34215.87190883 entropy T*S EENTRO = -0.02159835 eigenvalues EBANDS = -2568.70282273 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41747378 eV energy without entropy = -444.39587543 energy(sigma->0) = -444.41027433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.6328597E-03 (-0.8831885E-05) number of electron 325.9999952 magnetization augmentation part 9.1439583 magnetization Broyden mixing: rms(total) = 0.22193E-02 rms(broyden)= 0.22190E-02 rms(prec ) = 0.24874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3216 4.8992 2.6983 2.2880 2.0110 2.0110 1.1820 1.1820 1.0642 1.0642 1.0125 1.0125 1.0018 0.3412 0.7266 0.7266 0.4612 0.5876 0.5876 0.7876 0.7876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36439.02676407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31312449 PAW double counting = 34885.62564271 -34216.03581132 entropy T*S EENTRO = -0.02150383 eigenvalues EBANDS = -2568.23268471 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41810664 eV energy without entropy = -444.39660281 energy(sigma->0) = -444.41093870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1555264E-03 (-0.3539085E-05) number of electron 325.9999952 magnetization augmentation part 9.1438129 magnetization Broyden mixing: rms(total) = 0.29876E-02 rms(broyden)= 0.29866E-02 rms(prec ) = 0.32849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 5.0842 2.6038 2.6038 2.0506 2.0506 1.2952 1.2952 1.0609 1.0609 1.0130 1.0130 0.3412 0.7253 0.7253 0.4612 0.5875 0.5875 0.9405 0.8320 0.8320 0.6922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36439.25232815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31634990 PAW double counting = 34887.09437399 -34217.50524460 entropy T*S EENTRO = -0.02154542 eigenvalues EBANDS = -2568.00975798 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41826217 eV energy without entropy = -444.39671675 energy(sigma->0) = -444.41108036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.3300352E-04 (-0.3854433E-06) number of electron 325.9999952 magnetization augmentation part 9.1442610 magnetization Broyden mixing: rms(total) = 0.18029E-02 rms(broyden)= 0.18001E-02 rms(prec ) = 0.19840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3971 6.3137 2.5702 2.5702 2.0827 2.0827 1.4332 1.4332 1.1195 1.1195 1.0679 1.0679 1.0970 0.3412 0.4612 0.7274 0.7274 0.5876 0.5876 0.8978 0.8978 0.7750 0.7750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36439.28902926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31614715 PAW double counting = 34887.16146758 -34217.57204134 entropy T*S EENTRO = -0.02143135 eigenvalues EBANDS = -2567.97329802 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41829517 eV energy without entropy = -444.39686383 energy(sigma->0) = -444.41115139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.4099017E-04 (-0.7291747E-06) number of electron 325.9999952 magnetization augmentation part 9.1449451 magnetization Broyden mixing: rms(total) = 0.37966E-03 rms(broyden)= 0.33800E-03 rms(prec ) = 0.37955E-03 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3803 6.3847 2.5878 2.5878 2.0466 2.0466 1.4929 1.2756 1.2756 1.0730 1.0730 1.1208 1.1208 0.3412 1.0028 0.4612 0.5876 0.5876 0.7272 0.7272 0.8516 0.8516 0.7615 0.7615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36439.34871592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31597849 PAW double counting = 34886.98932533 -34217.39964550 entropy T*S EENTRO = -0.02126420 eigenvalues EBANDS = -2567.91390445 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41833616 eV energy without entropy = -444.39707196 energy(sigma->0) = -444.41124809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1535473E-04 (-0.1930134E-06) number of electron 325.9999952 magnetization augmentation part 9.1448311 magnetization Broyden mixing: rms(total) = 0.41728E-03 rms(broyden)= 0.41697E-03 rms(prec ) = 0.45708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4233 6.8228 2.5485 2.5485 2.2199 2.2199 1.8651 1.4375 1.4375 1.1164 1.1164 1.0636 1.0636 1.0278 1.0278 0.3412 0.7271 0.7271 0.4612 0.5876 0.5876 0.8369 0.8369 0.7696 0.7696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36439.36373745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31618209 PAW double counting = 34887.46889394 -34217.87942674 entropy T*S EENTRO = -0.02127354 eigenvalues EBANDS = -2567.89887989 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41835152 eV energy without entropy = -444.39707797 energy(sigma->0) = -444.41126033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1712203E-04 (-0.2530118E-06) number of electron 325.9999952 magnetization augmentation part 9.1449385 magnetization Broyden mixing: rms(total) = 0.24055E-03 rms(broyden)= 0.23549E-03 rms(prec ) = 0.25553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 7.0058 2.8103 2.3975 2.3975 2.3362 1.4817 1.4817 1.2326 1.2326 1.1276 1.1276 1.0458 1.0458 1.0722 0.3412 0.9081 0.9081 0.4612 0.7269 0.7269 0.5876 0.5876 0.8777 0.7716 0.7716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36439.39727347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31647104 PAW double counting = 34888.06416890 -34218.47488840 entropy T*S EENTRO = -0.02122317 eigenvalues EBANDS = -2567.86551364 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41836864 eV energy without entropy = -444.39714547 energy(sigma->0) = -444.41129425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.6475610E-05 (-0.8807274E-07) number of electron 325.9999952 magnetization augmentation part 9.1449385 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21721.07801587 -Hartree energ DENC = -36439.40137466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31616076 PAW double counting = 34887.91888884 -34218.32949970 entropy T*S EENTRO = -0.02120735 eigenvalues EBANDS = -2567.86123309 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.41837511 eV energy without entropy = -444.39716777 energy(sigma->0) = -444.41130600 -------------------------------------------------------------------------------------------------------- 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 -89.5724 2 -89.6226 3 -89.5735 4 -89.5860 5 -89.7124 6 -89.7361 7 -89.4491 8 -89.9182 9 -89.4542 10 -89.9105 11 -90.5421 12 -89.5473 13 -89.5872 14 -89.5492 15 -89.6275 16 -89.7157 17 -89.7204 18 -89.5611 19 -89.9089 20 -89.5673 21 -89.9186 22 -89.5712 23 -89.6305 24 -89.5720 25 -89.5853 26 -89.8644 27 -89.6884 28 -89.4286 29 -89.9202 30 -89.4332 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----------------------------------------------------------------------------------- 6.49704 7.76657 0.68750 0.001666 0.000537 -0.001528 6.49865 9.75144 4.81978 0.002107 0.002482 0.006484 0.74863 7.76722 2.09364 0.001122 0.002407 0.003544 0.75079 9.69801 3.44726 0.000477 0.008074 -0.002226 6.53992 13.69298 4.71227 0.005917 0.021744 0.020980 0.79242 13.60473 3.34781 -0.021380 -0.005375 -0.022678 6.50856 11.59994 0.70345 0.006113 0.012773 -0.008379 6.46966 5.79606 4.78955 0.000318 -0.001772 0.004582 0.75981 11.60417 2.09277 -0.003567 0.005773 0.003761 0.72255 5.77964 3.40556 0.001120 -0.001929 -0.003744 2.64760 16.64620 5.64702 0.023569 -0.008714 0.057150 6.49631 7.78298 6.11499 0.000336 0.002300 -0.002675 6.50648 9.70058 10.17579 0.000037 0.008367 0.006624 0.74973 7.78486 7.51108 0.002716 0.005711 0.003305 0.75816 9.75801 8.80092 0.000927 0.005269 -0.008066 6.50956 13.59599 10.28096 0.007068 0.000949 0.025406 0.75423 13.69047 8.91489 0.005670 0.168802 -0.097434 6.51168 11.74868 6.10187 -0.000849 -0.002494 0.007906 6.46925 5.77715 10.21647 0.000368 -0.001923 0.003847 0.75594 11.75436 7.51373 0.000135 -0.018898 -0.018320 0.72204 5.79637 8.83248 0.000635 -0.001180 -0.005293 2.66395 7.76536 0.68769 0.002150 0.001039 0.001912 2.66952 9.74786 4.81644 -0.005114 0.006335 0.010301 4.58053 7.76387 2.09139 -0.000692 0.002179 0.004014 4.58591 9.69402 3.44388 -0.001982 0.010622 -0.004985 2.72521 13.65198 4.69353 -0.008465 0.035708 0.026480 4.63752 13.59808 3.33087 0.022351 -0.009042 -0.027663 2.67231 11.59616 0.71048 -0.005358 -0.001107 0.004517 2.63930 5.79383 4.78906 0.000627 0.001590 0.005852 4.59489 11.59777 2.08543 0.009730 0.004015 -0.009420 4.55459 5.77685 3.40336 -0.000081 -0.003123 -0.002917 2.66612 7.78057 6.11499 0.002244 0.008031 -0.006280 2.67029 9.70041 10.17861 0.000434 0.000832 0.004438 4.58131 7.78524 7.51319 0.002107 0.003996 0.004307 4.58823 9.75624 8.80665 -0.000766 -0.005816 -0.004842 2.66036 13.58847 10.29486 0.018281 -0.000732 0.025722 4.57185 13.64865 8.93626 0.015725 0.021774 -0.011564 2.67505 11.73785 6.11034 -0.000251 -0.024775 0.008468 2.63661 5.77592 10.21741 0.000770 -0.001828 0.003420 4.59473 11.74253 7.50719 -0.003713 -0.019129 -0.008034 4.55285 5.79619 8.83391 0.001797 -0.000606 -0.006653 4.63097 16.66525 8.03037 -0.059428 0.015734 -0.030070 2.78918 15.02787 5.61372 -0.040375 -0.091512 -0.024337 0.85394 14.93074 2.30788 0.004953 0.000137 0.010837 2.55502 4.49886 5.86931 0.001907 0.002290 -0.003062 0.63778 4.47145 2.34106 0.001385 0.000298 0.002368 2.76598 14.90650 0.49954 -0.001574 -0.004418 -0.010025 0.86151 15.10621 8.04178 0.180385 -0.354672 0.110878 2.55321 4.46844 0.44536 0.001149 0.000068 -0.002878 0.63925 4.50458 7.74827 0.001638 -0.000059 0.002816 6.45816 15.08836 5.60716 -0.025260 -0.039205 -0.014905 4.70196 14.91237 2.28143 0.003253 0.002038 0.013698 6.38620 4.50256 5.87145 0.001178 -0.000612 -0.003057 4.47064 4.46778 2.33987 0.000567 0.000770 0.003148 6.60520 14.92123 0.48128 -0.001145 0.005549 -0.010854 4.53297 15.04427 8.04907 0.007876 -0.084041 0.026386 6.38662 4.47025 0.44511 0.000798 -0.000245 -0.003254 4.47027 4.50514 7.74895 0.001578 0.000022 0.003085 0.08959 15.01985 1.65403 -0.004837 -0.002973 0.003261 7.14708 4.41989 6.52364 0.002307 -0.000185 -0.000922 1.39653 4.38384 1.68899 0.002267 0.000437 -0.001375 2.00247 15.02195 1.14917 -0.003990 0.004827 0.008359 0.12303 15.73844 8.02142 -0.234456 0.176639 0.009327 7.14459 4.38545 1.09872 0.002411 0.000509 -0.000413 1.40053 4.42027 7.09703 0.002440 -0.000234 -0.000676 7.20224 15.72374 5.61709 0.015805 0.020243 -0.011216 3.92688 15.01411 1.64091 -0.005410 0.001654 0.003607 3.31531 4.41602 6.52193 0.002924 0.001645 -0.000334 5.22877 4.38154 1.68681 0.002134 0.001522 0.000454 5.83901 15.02348 1.13485 -0.002336 -0.000717 -0.002456 3.31212 4.38180 1.09749 0.002300 0.000958 0.000620 5.23165 4.42215 7.09748 0.002520 -0.000318 -0.000112 3.51115 18.35780 6.93666 -0.015319 0.095434 0.016090 3.59673 17.32534 6.86795 -0.001961 -0.111490 0.011131 6.19065 17.02483 7.81946 0.004064 -0.000169 -0.013495 2.99832 17.22344 4.20144 0.001778 0.040704 -0.031551 4.30703 17.25030 9.48032 0.003988 0.002704 0.022976 1.07554 16.98612 5.82271 0.025186 -0.016522 -0.047838 3.24239 20.09403 7.22378 -0.026794 0.022560 0.021332 4.42950 20.14601 6.12589 0.061799 0.077766 -0.047865 ----------------------------------------------------------------------------------- total drift: -0.034766 -0.036422 -0.024433 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.4183751139 eV energy without entropy= -444.3971677672 energy(sigma->0) = -444.41130600 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.723 0.924 0.061 1.708 3 0.724 0.926 0.057 1.707 4 0.723 0.931 0.062 1.717 5 0.705 0.925 0.162 1.792 6 0.709 0.928 0.150 1.787 7 0.725 0.939 0.059 1.723 8 0.706 0.916 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.772 11 0.628 0.955 0.485 2.068 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.923 0.060 1.707 16 0.709 0.928 0.151 1.788 17 0.705 0.922 0.159 1.786 18 0.725 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.725 0.919 0.055 1.699 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.931 0.062 1.717 26 0.704 0.918 0.164 1.786 27 0.709 0.930 0.152 1.791 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.707 36 0.709 0.930 0.152 1.792 37 0.704 0.919 0.165 1.788 38 0.724 0.921 0.056 1.701 39 0.706 0.918 0.148 1.772 40 0.724 0.921 0.056 1.701 41 0.706 0.916 0.148 1.770 42 0.628 0.956 0.486 2.070 43 1.236 2.975 0.005 4.216 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.935 0.009 4.192 48 1.245 2.940 0.010 4.195 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.977 0.005 4.218 57 1.247 2.931 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.149 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.004 0.000 0.150 74 0.959 2.265 0.008 3.232 75 1.472 3.754 0.005 5.231 76 1.474 3.750 0.006 5.230 77 1.474 3.751 0.006 5.230 78 1.472 3.754 0.005 5.231 79 1.504 3.556 0.004 5.064 80 1.505 3.545 0.004 5.054 -------------------------------------------------- tot 61.82 110.39 5.00 177.22 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 805.046 User time (sec): 802.811 System time (sec): 2.236 Elapsed time (sec): 805.199 Maximum memory used (kb): 1584004. Average memory used (kb): N/A Minor page faults: 171461 Major page faults: 0 Voluntary context switches: 8658