vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 09:40:56 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 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37 3 0.099 0.307 0.192- 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 0.859 0.542 0.438- 51 1.66 6 2.36 27 2.36 18 2.38 6 0.103 0.538 0.306- 44 1.69 9 2.35 26 2.35 5 2.36 7 0.847 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 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 0.342 0.656 0.522- 76 1.62 78 1.65 43 1.65 74 1.73 80 1.97 12 0.850 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 2.35 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 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.38 16 0.852 0.537 0.950- 55 1.68 7 2.35 17 2.36 37 2.39 17 0.102 0.541 0.823- 48 1.60 16 2.36 20 2.37 36 2.38 18 0.851 0.464 0.561- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 17 2.37 18 2.38 38 2.38 15 2.38 21 0.096 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 0.192- 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 0.539 0.434- 43 1.68 6 2.35 27 2.36 38 2.37 27 0.606 0.542 0.313- 52 1.69 26 2.36 5 2.36 30 2.38 28 0.353 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 0.602 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38 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 0.351 0.385 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 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.353 0.537 0.952- 47 1.68 28 2.35 37 2.37 17 2.38 37 0.600 0.541 0.821- 56 1.66 36 2.37 40 2.38 16 2.39 38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.38 35 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 0.600 0.661 0.744- 75 1.58 77 1.59 56 1.62 74 1.71 43 0.333 0.591 0.528- 11 1.65 26 1.68 44 0.113 0.590 0.209- 59 1.01 6 1.69 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 0.363 0.590 0.047- 62 1.01 36 1.68 48 0.113 0.601 0.776- 63 1.03 17 1.60 49 0.334 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.866 0.592 0.535- 66 0.98 5 1.66 52 0.617 0.591 0.209- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.68 56 0.594 0.597 0.742- 42 1.62 37 1.66 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 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 0.083 0.628 0.709- 48 1.03 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.951 0.621 0.532- 51 0.98 67 0.515 0.595 0.150- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.444 0.749 0.647- 79 0.98 74 0.456 0.687 0.639- 42 1.71 11 1.73 75 0.794 0.679 0.721- 42 1.58 76 0.299 0.682 0.388- 11 1.62 77 0.545 0.681 0.877- 42 1.59 78 0.142 0.665 0.575- 11 1.65 79 0.435 0.788 0.662- 73 0.98 80 0.560 0.694 0.481- 11 1.97 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) 0.849136120 0.307730510 0.062644230 0.849741560 0.385309330 0.444339000 0.099044900 0.307486450 0.192467000 0.099320410 0.383473360 0.317702640 0.859007310 0.542221780 0.437644190 0.102969000 0.537519510 0.305829430 0.847336480 0.458971590 0.066406180 0.845502150 0.229821140 0.442115960 0.099236870 0.458546840 0.192113510 0.095306110 0.229066980 0.313849160 0.341767430 0.656451830 0.522104230 0.849680120 0.308114560 0.564967520 0.849346760 0.384415650 0.938931010 0.099347010 0.309191530 0.694397210 0.100336860 0.387707000 0.812932050 0.852110180 0.537351270 0.949864220 0.102403980 0.540836490 0.822882930 0.851136520 0.464322890 0.560792970 0.845503270 0.229057920 0.942507550 0.100732060 0.466016670 0.690861280 0.095642470 0.230185290 0.815014060 0.349166710 0.307751940 0.062786120 0.349920620 0.384687040 0.443567250 0.599230200 0.307921190 0.192425810 0.600242180 0.384004750 0.317805080 0.350691060 0.538994040 0.433674160 0.606279750 0.541510240 0.312749130 0.353164060 0.458738600 0.068340700 0.345208670 0.229485810 0.441992750 0.601531340 0.461007120 0.198830440 0.595404160 0.229449670 0.314003480 0.348745030 0.307715690 0.564819140 0.350884970 0.384519200 0.939467040 0.599116490 0.308476320 0.693361440 0.600033090 0.386551330 0.812090040 0.352552390 0.536962370 0.952215270 0.600159430 0.540743550 0.820794440 0.350989140 0.463099600 0.561370180 0.345616690 0.229080800 0.942661860 0.601063790 0.464749530 0.690833800 0.595489290 0.229816510 0.814814410 0.599543300 0.660824940 0.743592790 0.332847600 0.591352530 0.527684470 0.112895600 0.589697350 0.209426460 0.334450990 0.177992170 0.540566240 0.084208430 0.177330980 0.215967730 0.363051900 0.589502570 0.046705890 0.112849640 0.600778750 0.775858000 0.334451420 0.177557570 0.041066850 0.084649550 0.179561490 0.714101830 0.865944980 0.592494610 0.535481370 0.616964590 0.590829830 0.208614680 0.834244790 0.178449200 0.541002010 0.584614730 0.177790680 0.215889530 0.862030910 0.590095030 0.043930280 0.593976210 0.596816210 0.742199130 0.834501940 0.177544360 0.040929980 0.584380110 0.178993240 0.714452280 0.012767280 0.594093980 0.149533510 0.933433580 0.175177980 0.601195010 0.183191810 0.173799010 0.155827190 0.262819910 0.593941150 0.106842070 0.082966440 0.628329110 0.708675960 0.933449940 0.173976690 0.101117590 0.184104300 0.175817370 0.654252600 0.950921500 0.621468480 0.532113260 0.514570310 0.595064100 0.150363050 0.433454830 0.174666230 0.600857820 0.683587910 0.174200720 0.155743040 0.763112380 0.594012700 0.105359360 0.433477430 0.174059830 0.101193490 0.683702930 0.175520940 0.654392560 0.443864060 0.749313380 0.646953480 0.456248450 0.687397360 0.639095020 0.794171400 0.678824240 0.721305960 0.299425800 0.681530840 0.387769850 0.544702360 0.680520640 0.876909760 0.141975740 0.664765850 0.575136420 0.434713100 0.787569380 0.661906150 0.559677910 0.693708960 0.481269830 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) 0.84913612 0.30773051 0.06264423 0.84974156 0.38530933 0.44433900 0.09904490 0.30748645 0.19246700 0.09932041 0.38347336 0.31770264 0.85900731 0.54222178 0.43764419 0.10296900 0.53751951 0.30582943 0.84733648 0.45897159 0.06640618 0.84550215 0.22982114 0.44211596 0.09923687 0.45854684 0.19211351 0.09530611 0.22906698 0.31384916 0.34176743 0.65645183 0.52210423 0.84968012 0.30811456 0.56496752 0.84934676 0.38441565 0.93893101 0.09934701 0.30919153 0.69439721 0.10033686 0.38770700 0.81293205 0.85211018 0.53735127 0.94986422 0.10240398 0.54083649 0.82288293 0.85113652 0.46432289 0.56079297 0.84550327 0.22905792 0.94250755 0.10073206 0.46601667 0.69086128 0.09564247 0.23018529 0.81501406 0.34916671 0.30775194 0.06278612 0.34992062 0.38468704 0.44356725 0.59923020 0.30792119 0.19242581 0.60024218 0.38400475 0.31780508 0.35069106 0.53899404 0.43367416 0.60627975 0.54151024 0.31274913 0.35316406 0.45873860 0.06834070 0.34520867 0.22948581 0.44199275 0.60153134 0.46100712 0.19883044 0.59540416 0.22944967 0.31400348 0.34874503 0.30771569 0.56481914 0.35088497 0.38451920 0.93946704 0.59911649 0.30847632 0.69336144 0.60003309 0.38655133 0.81209004 0.35255239 0.53696237 0.95221527 0.60015943 0.54074355 0.82079444 0.35098914 0.46309960 0.56137018 0.34561669 0.22908080 0.94266186 0.60106379 0.46474953 0.69083380 0.59548929 0.22981651 0.81481441 0.59954330 0.66082494 0.74359279 0.33284760 0.59135253 0.52768447 0.11289560 0.58969735 0.20942646 0.33445099 0.17799217 0.54056624 0.08420843 0.17733098 0.21596773 0.36305190 0.58950257 0.04670589 0.11284964 0.60077875 0.77585800 0.33445142 0.17755757 0.04106685 0.08464955 0.17956149 0.71410183 0.86594498 0.59249461 0.53548137 0.61696459 0.59082983 0.20861468 0.83424479 0.17844920 0.54100201 0.58461473 0.17779068 0.21588953 0.86203091 0.59009503 0.04393028 0.59397621 0.59681621 0.74219913 0.83450194 0.17754436 0.04092998 0.58438011 0.17899324 0.71445228 0.01276728 0.59409398 0.14953351 0.93343358 0.17517798 0.60119501 0.18319181 0.17379901 0.15582719 0.26281991 0.59394115 0.10684207 0.08296644 0.62832911 0.70867596 0.93344994 0.17397669 0.10111759 0.18410430 0.17581737 0.65425260 0.95092150 0.62146848 0.53211326 0.51457031 0.59506410 0.15036305 0.43345483 0.17466623 0.60085782 0.68358791 0.17420072 0.15574304 0.76311238 0.59401270 0.10535936 0.43347743 0.17405983 0.10119349 0.68370293 0.17552094 0.65439256 0.44386406 0.74931338 0.64695348 0.45624845 0.68739736 0.63909502 0.79417140 0.67882424 0.72130596 0.29942580 0.68153084 0.38776985 0.54470236 0.68052064 0.87690976 0.14197574 0.66476585 0.57513642 0.43471310 0.78756938 0.66190615 0.55967791 0.69370896 0.48126983 position of ions in cartesian coordinates (Angst): 6.50701500 7.79364444 0.67889181 6.51165455 9.75842115 4.81541727 0.75899097 7.78746333 2.08581492 0.76110223 9.71192301 3.44302611 6.58265892 13.73241724 4.74286387 0.78906174 13.61332661 3.31435305 6.49322418 11.62400628 0.71966104 6.47916753 5.82049616 4.79132561 0.76046206 11.61324898 2.08198406 0.73034025 5.80139615 3.40126495 2.61899799 16.62543034 5.65817929 6.51118373 7.80337097 6.12269991 6.50862916 9.73578764 10.17543948 0.76130607 7.83064653 7.52536311 0.76889139 9.81914502 8.80995599 6.52980552 13.60906573 10.29392552 0.78473194 13.69733311 8.91779626 6.52234427 11.75953438 6.07745922 6.47917611 5.80116669 10.21419937 0.77191985 11.80243139 7.48704332 0.73291781 5.82971869 8.83251927 2.67569942 7.79418718 0.68042951 2.68147670 9.74266091 4.80705362 4.59196095 7.79847364 2.08536853 4.59971585 9.72538110 3.44413628 2.68738066 13.65067086 4.69983963 4.64598235 13.71439664 3.38934364 2.70633151 11.61810553 0.74062593 2.64536856 5.81200352 4.78999035 4.60959481 11.67555852 2.15477717 4.56264162 5.81108823 3.40293735 2.67246804 7.79326911 6.12109187 2.68886661 9.73841016 10.18124857 4.59108957 7.81253298 7.51413820 4.59811357 9.78987629 8.80083091 2.70164422 13.59921638 10.31940446 4.59908173 13.69497930 8.89516275 2.68966488 11.72855309 6.08371460 2.64849526 5.80174616 10.21587167 4.60601193 11.77033955 7.48674551 4.56329398 5.82037890 8.83035561 4.59436026 16.73618460 8.05850840 2.55064444 14.97671245 5.71865380 0.86513027 14.93479303 2.26960900 2.56293138 4.50786530 5.85825689 0.64529762 4.49111987 2.34049844 2.78210301 14.92985999 0.50616387 0.86477808 15.21544278 8.40817487 2.56293468 4.49685853 0.44505213 0.64867797 4.54761021 7.73890720 6.63582298 15.00563699 5.80315083 4.72786135 14.96347444 2.26081153 6.39290125 4.51944013 5.86297944 4.47996114 4.50276232 2.33965097 6.60582907 14.94486475 0.47608387 4.55169909 15.11508670 8.04340494 6.39487182 4.49652397 0.44356884 4.47816322 4.53321859 7.74270512 0.09783694 15.04614296 1.62053353 7.15299487 4.43659256 6.51530663 1.40381716 4.40166849 1.68873977 2.01401525 15.04227235 1.15787529 0.63578013 15.91318871 7.68010563 7.15312024 4.40616845 1.09583761 1.41080966 4.45278588 7.09030553 7.28700655 15.73943502 5.76664975 3.94320374 15.07071241 1.62952347 3.32160771 4.42363187 6.51165242 5.23840251 4.41184227 1.68782782 5.84780648 15.04408444 1.14180678 3.32178089 4.40827407 1.09666016 5.23928392 4.44527843 7.09182231 3.40137468 18.97726052 7.01120307 3.49627750 17.40916302 6.92603890 6.08581486 17.19203847 7.81698023 2.29452985 17.26058636 4.20236268 4.17410865 17.23500183 9.50329907 1.08797429 16.83599287 6.23290292 3.33124996 19.94613963 7.17324904 4.28886779 17.56901186 5.21564628 -------------------------------------------------------------------------------------------------------- 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 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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 2360 Maximum index for augmentation-charges 4215 (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) : 0.2104012E+04 (-0.1160177E+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 = 23691.68062523 -Hartree energ DENC = -37869.50159191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24165499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01729925 eigenvalues EBANDS = -528.51338365 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2104.01195679 eV energy without entropy = 2103.99465754 energy(sigma->0) = 2104.00619037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2241626E+04 (-0.2153312E+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 = 23691.68062523 -Hartree energ DENC = -37869.50159191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24165499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02154535 eigenvalues EBANDS = -2770.14344903 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.61386249 eV energy without entropy = -137.63540784 energy(sigma->0) = -137.62104427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3261438E+03 (-0.3213211E+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 = 23691.68062523 -Hartree energ DENC = -37869.50159191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24165499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02341314 eigenvalues EBANDS = -3096.24227558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.75764752 eV energy without entropy = -463.73423439 energy(sigma->0) = -463.74984314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1280744E+02 (-0.1275481E+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 = 23691.68062523 -Hartree energ DENC = -37869.50159191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24165499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02370323 eigenvalues EBANDS = -3109.04942906 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.56509109 eV energy without entropy = -476.54138787 energy(sigma->0) = -476.55719002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.5128256E+00 (-0.5125260E+00) number of electron 325.9999961 magnetization augmentation part 12.2404649 magnetization Broyden mixing: rms(total) = 0.42912E+01 rms(broyden)= 0.42878E+01 rms(prec ) = 0.44846E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -37869.50159191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.24165499 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02370493 eigenvalues EBANDS = -3109.56225293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.07791667 eV energy without entropy = -477.05421174 energy(sigma->0) = -477.07001503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.2915312E+02 (-0.1478705E+02) number of electron 325.9999944 magnetization augmentation part 9.3591523 magnetization Broyden mixing: rms(total) = 0.27221E+01 rms(broyden)= 0.27194E+01 rms(prec ) = 0.27740E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8953 0.8953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38275.72685850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.72566891 PAW double counting = 19906.72369197 -19237.90024457 entropy T*S EENTRO = 0.03396190 eigenvalues EBANDS = -2694.34351142 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.92479227 eV energy without entropy = -447.95875418 energy(sigma->0) = -447.93611291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.2732012E+01 (-0.2424049E+01) number of electron 325.9999956 magnetization augmentation part 8.8664052 magnetization Broyden mixing: rms(total) = 0.12559E+01 rms(broyden)= 0.12556E+01 rms(prec ) = 0.12863E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0945 1.0945 1.0945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38316.25251813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.37113458 PAW double counting = 26831.65931376 -26162.61633879 entropy T*S EENTRO = -0.03402411 eigenvalues EBANDS = -2654.88284712 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.19278037 eV energy without entropy = -445.15875626 energy(sigma->0) = -445.18143900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1855605E+00 (-0.9420395E+00) number of electron 325.9999976 magnetization augmentation part 9.4597920 magnetization Broyden mixing: rms(total) = 0.96839E+00 rms(broyden)= 0.96377E+00 rms(prec ) = 0.10810E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0569 1.6004 0.7851 0.7851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38323.24480419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.03404038 PAW double counting = 30736.56216468 -30066.91140313 entropy T*S EENTRO = -0.00364566 eigenvalues EBANDS = -2650.37719240 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.37834088 eV energy without entropy = -445.37469522 energy(sigma->0) = -445.37712566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) :-0.6217907E+00 (-0.7983019E+00) number of electron 325.9999946 magnetization augmentation part 9.0620117 magnetization Broyden mixing: rms(total) = 0.69457E+00 rms(broyden)= 0.68745E+00 rms(prec ) = 0.74915E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 2.1795 0.8955 0.8955 0.3933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38351.38937993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.98373884 PAW double counting = 32663.71516131 -31994.48287030 entropy T*S EENTRO = 0.00409466 eigenvalues EBANDS = -2625.39337563 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.00013163 eV energy without entropy = -446.00422628 energy(sigma->0) = -446.00149651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3728845E+00 (-0.1204461E+00) number of electron 325.9999948 magnetization augmentation part 9.0241531 magnetization Broyden mixing: rms(total) = 0.57100E+00 rms(broyden)= 0.57078E+00 rms(prec ) = 0.63756E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 2.3036 1.0392 1.0392 0.5857 0.5857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38375.76507979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26496799 PAW double counting = 34619.23592598 -33950.05224640 entropy T*S EENTRO = 0.00403387 eigenvalues EBANDS = -2602.87734822 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.62724713 eV energy without entropy = -445.63128100 energy(sigma->0) = -445.62859176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2280 total energy-change (2. order) : 0.7701914E+00 (-0.7192661E-01) number of electron 325.9999947 magnetization augmentation part 9.0319188 magnetization Broyden mixing: rms(total) = 0.42629E+00 rms(broyden)= 0.42615E+00 rms(prec ) = 0.48456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0846 2.4157 1.1288 1.1288 0.6977 0.6977 0.4391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38377.81964711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42777085 PAW double counting = 34668.32803786 -33998.91263529 entropy T*S EENTRO = 0.02141762 eigenvalues EBANDS = -2600.46449911 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.85705575 eV energy without entropy = -444.87847336 energy(sigma->0) = -444.86419495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2311163E+00 (-0.1253776E+00) number of electron 325.9999957 magnetization augmentation part 9.1995945 magnetization Broyden mixing: rms(total) = 0.84636E-01 rms(broyden)= 0.75815E-01 rms(prec ) = 0.84220E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0285 2.4584 1.1199 1.1199 0.6594 0.6594 0.7091 0.4732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38379.11717830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43553799 PAW double counting = 34659.57896674 -33990.01382394 entropy T*S EENTRO = -0.04371123 eigenvalues EBANDS = -2599.02823012 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.62593942 eV energy without entropy = -444.58222819 energy(sigma->0) = -444.61136901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3095225E-01 (-0.9453603E-02) number of electron 325.9999955 magnetization augmentation part 9.1847482 magnetization Broyden mixing: rms(total) = 0.82817E-01 rms(broyden)= 0.82789E-01 rms(prec ) = 0.93174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 2.4598 1.1164 1.1164 0.6394 0.6394 0.5824 0.5824 0.2639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38380.06561458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.57891953 PAW double counting = 34708.58199347 -34039.04189169 entropy T*S EENTRO = -0.03148899 eigenvalues EBANDS = -2598.24130884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65689166 eV energy without entropy = -444.62540267 energy(sigma->0) = -444.64639533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.3487267E-02 (-0.9048444E-03) number of electron 325.9999956 magnetization augmentation part 9.1908057 magnetization Broyden mixing: rms(total) = 0.55916E-01 rms(broyden)= 0.55814E-01 rms(prec ) = 0.61637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1009 2.4436 2.1074 1.0124 1.0124 0.8588 0.8588 0.5970 0.5970 0.4209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38380.84862530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62367202 PAW double counting = 34731.70841762 -34062.17851738 entropy T*S EENTRO = -0.03761040 eigenvalues EBANDS = -2597.48324038 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.65340439 eV energy without entropy = -444.61579399 energy(sigma->0) = -444.64086759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.9689459E-02 (-0.3091975E-02) number of electron 325.9999959 magnetization augmentation part 9.2207764 magnetization Broyden mixing: rms(total) = 0.98229E-01 rms(broyden)= 0.97315E-01 rms(prec ) = 0.11096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0871 2.6492 2.1704 1.0359 1.0359 0.8865 0.8865 0.6195 0.6195 0.4349 0.5327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38383.33578575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82606463 PAW double counting = 34783.76620498 -34114.25060803 entropy T*S EENTRO = -0.05242164 eigenvalues EBANDS = -2595.17904747 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66309385 eV energy without entropy = -444.61067221 energy(sigma->0) = -444.64561997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2408 total energy-change (2. order) : 0.5604363E-03 (-0.3178045E-02) number of electron 325.9999955 magnetization augmentation part 9.1625511 magnetization Broyden mixing: rms(total) = 0.77725E-01 rms(broyden)= 0.76570E-01 rms(prec ) = 0.87762E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0513 2.6578 2.4081 1.0759 1.0759 0.7940 0.7940 0.6556 0.6556 0.4630 0.4924 0.4924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38384.34210268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.93189820 PAW double counting = 34823.09461712 -34153.59282932 entropy T*S EENTRO = -0.03131364 eigenvalues EBANDS = -2594.28530253 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66253342 eV energy without entropy = -444.63121977 energy(sigma->0) = -444.65209554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.2040250E-02 (-0.4990096E-03) number of electron 325.9999956 magnetization augmentation part 9.1726404 magnetization Broyden mixing: rms(total) = 0.45118E-01 rms(broyden)= 0.45103E-01 rms(prec ) = 0.50476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0602 2.4701 2.4453 1.0428 1.0428 0.9999 0.9999 0.8001 0.8001 0.6379 0.4437 0.5198 0.5198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38384.45538569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92198259 PAW double counting = 34795.57479192 -34126.05997127 entropy T*S EENTRO = -0.03703331 eigenvalues EBANDS = -2594.16737684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66049317 eV energy without entropy = -444.62345986 energy(sigma->0) = -444.64814873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3183872E-03 (-0.7497011E-03) number of electron 325.9999957 magnetization augmentation part 9.2011044 magnetization Broyden mixing: rms(total) = 0.26087E-01 rms(broyden)= 0.25371E-01 rms(prec ) = 0.29707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0161 2.4838 2.2452 1.1041 1.1041 1.1904 0.7962 0.7962 0.7294 0.7294 0.5476 0.5476 0.4850 0.4504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38384.08512078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87326215 PAW double counting = 34740.00802237 -34070.46416177 entropy T*S EENTRO = -0.04512229 eigenvalues EBANDS = -2594.51019067 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66081155 eV energy without entropy = -444.61568927 energy(sigma->0) = -444.64577079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.5459134E-03 (-0.1348292E-03) number of electron 325.9999957 magnetization augmentation part 9.2000617 magnetization Broyden mixing: rms(total) = 0.17166E-01 rms(broyden)= 0.17164E-01 rms(prec ) = 0.20061E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0727 2.7305 2.3120 1.2136 1.2136 0.9646 0.9646 0.9315 0.9315 0.8246 0.8246 0.5346 0.5346 0.5933 0.4440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38384.12027316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87057476 PAW double counting = 34729.94131626 -34060.39934589 entropy T*S EENTRO = -0.04348638 eigenvalues EBANDS = -2594.47264248 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66135747 eV energy without entropy = -444.61787109 energy(sigma->0) = -444.64686201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1617136E-02 (-0.1102474E-03) number of electron 325.9999957 magnetization augmentation part 9.2005701 magnetization Broyden mixing: rms(total) = 0.19759E-01 rms(broyden)= 0.19751E-01 rms(prec ) = 0.23161E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1187 2.9498 2.3419 1.8290 1.0218 1.0218 1.1133 1.1133 0.8603 0.8603 0.7668 0.7668 0.6218 0.4436 0.5353 0.5353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38384.36738537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89261805 PAW double counting = 34738.89579917 -34069.36012918 entropy T*S EENTRO = -0.04391640 eigenvalues EBANDS = -2594.24246032 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66297460 eV energy without entropy = -444.61905821 energy(sigma->0) = -444.64833581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2497844E-02 (-0.1685724E-03) number of electron 325.9999956 magnetization augmentation part 9.1852427 magnetization Broyden mixing: rms(total) = 0.25555E-01 rms(broyden)= 0.25199E-01 rms(prec ) = 0.28812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 3.1938 2.4579 1.8179 1.3425 1.3425 0.9259 0.9259 0.8122 0.8122 0.8743 0.8743 0.8555 0.6183 0.4432 0.5293 0.5293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38384.49258008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92039235 PAW double counting = 34741.43455460 -34071.91070009 entropy T*S EENTRO = -0.03730272 eigenvalues EBANDS = -2594.14233594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66547245 eV energy without entropy = -444.62816972 energy(sigma->0) = -444.65303821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5938307E-03 (-0.5155476E-04) number of electron 325.9999956 magnetization augmentation part 9.1884708 magnetization Broyden mixing: rms(total) = 0.13785E-01 rms(broyden)= 0.13780E-01 rms(prec ) = 0.15569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1550 3.4430 2.4657 1.7120 1.3748 1.3748 1.0363 1.0363 0.8088 0.8088 0.9995 0.8115 0.8115 0.8229 0.6258 0.4432 0.5304 0.5304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38384.37394986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91864827 PAW double counting = 34733.54399536 -34064.01935229 entropy T*S EENTRO = -0.03939442 eigenvalues EBANDS = -2594.25851277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66606628 eV energy without entropy = -444.62667186 energy(sigma->0) = -444.65293480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.1038333E-02 (-0.1426691E-03) number of electron 325.9999957 magnetization augmentation part 9.2013084 magnetization Broyden mixing: rms(total) = 0.20835E-01 rms(broyden)= 0.20592E-01 rms(prec ) = 0.23607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2078 3.6019 2.5544 1.9606 1.4778 1.4778 1.0409 1.0409 1.2474 0.8121 0.8121 0.9225 0.9225 0.8711 0.8711 0.6242 0.4433 0.5302 0.5302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38384.05402938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89851178 PAW double counting = 34716.74508752 -34047.20833264 entropy T*S EENTRO = -0.04402788 eigenvalues EBANDS = -2594.56681344 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66710461 eV energy without entropy = -444.62307673 energy(sigma->0) = -444.65242865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.2781142E-03 (-0.5534405E-04) number of electron 325.9999957 magnetization augmentation part 9.1947873 magnetization Broyden mixing: rms(total) = 0.34594E-02 rms(broyden)= 0.31442E-02 rms(prec ) = 0.33195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2926 4.6495 3.0200 2.4407 1.5993 1.3486 1.3486 1.0334 1.0334 1.0752 0.8373 0.8373 0.8231 0.8231 0.7827 0.7827 0.6205 0.4433 0.5300 0.5300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38383.88174971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90246865 PAW double counting = 34726.19113554 -34056.65638645 entropy T*S EENTRO = -0.04109359 eigenvalues EBANDS = -2594.74425660 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66738273 eV energy without entropy = -444.62628914 energy(sigma->0) = -444.65368486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.3890574E-03 (-0.1333829E-04) number of electron 325.9999957 magnetization augmentation part 9.1947366 magnetization Broyden mixing: rms(total) = 0.24887E-02 rms(broyden)= 0.24859E-02 rms(prec ) = 0.26646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3094 5.3798 2.9596 2.4811 1.4784 1.4784 1.0333 1.0333 1.1689 1.1689 0.9165 0.9165 0.8050 0.8050 0.8309 0.8309 0.7752 0.6237 0.4433 0.5300 0.5300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38383.72356729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90153310 PAW double counting = 34730.74848914 -34061.21423399 entropy T*S EENTRO = -0.04146249 eigenvalues EBANDS = -2594.90102969 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66777178 eV energy without entropy = -444.62630929 energy(sigma->0) = -444.65395095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1456 total energy-change (2. order) :-0.7468029E-04 (-0.3774938E-05) number of electron 325.9999957 magnetization augmentation part 9.1966795 magnetization Broyden mixing: rms(total) = 0.69520E-02 rms(broyden)= 0.69344E-02 rms(prec ) = 0.78338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 6.1309 2.7599 2.3241 1.5608 1.4313 1.4313 1.1252 1.1252 1.0008 1.0008 0.8225 0.8225 0.9263 0.9263 0.7898 0.7898 0.8028 0.5301 0.5301 0.6217 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38383.68454977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89857921 PAW double counting = 34728.79889967 -34059.26349565 entropy T*S EENTRO = -0.04215479 eigenvalues EBANDS = -2594.93762457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66784646 eV energy without entropy = -444.62569168 energy(sigma->0) = -444.65379487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1304 total energy-change (2. order) : 0.2667777E-05 (-0.2321641E-05) number of electron 325.9999957 magnetization augmentation part 9.1966795 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23691.68062523 -Hartree energ DENC = -38383.67697691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90131218 PAW double counting = 34731.32258774 -34061.78829395 entropy T*S EENTRO = -0.04167783 eigenvalues EBANDS = -2594.94729446 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.66784380 eV energy without entropy = -444.62616597 energy(sigma->0) = -444.65395119 -------------------------------------------------------------------------------------------------------- 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 -89.7164 2 -89.7471 3 -89.7129 4 -89.7277 5 -89.8895 6 -89.8523 7 -89.5848 8 -90.0606 9 -89.5961 10 -90.0533 11 -90.7168 12 -89.6861 13 -89.7397 14 -89.7097 15 -89.8123 16 -89.8850 17 -89.9009 18 -89.7220 19 -90.0467 20 -89.7440 21 -90.0595 22 -89.7141 23 -89.7617 24 -89.7170 25 -89.7126 26 -90.0074 27 -89.9428 28 -89.5805 29 -90.0640 30 -89.6213 31 -90.0576 32 -89.6902 33 -89.7425 34 -89.6984 35 -89.7873 36 -89.8813 37 -90.1167 38 -89.7600 39 -90.0464 40 -89.7822 41 -90.0598 42 -90.5992 43 -76.6471 44 -76.6611 45 -76.8480 46 -76.8470 47 -76.5975 48 -76.2905 49 -76.8484 50 -76.8521 51 -76.3911 52 -76.7077 53 -76.8422 54 -76.8485 55 -76.6217 56 -76.7199 57 -76.8500 58 -76.8446 59 -39.8437 60 -40.1578 61 -40.1853 62 -39.7448 63 -39.6840 64 -40.1827 65 -40.1590 66 -40.2338 67 -39.8265 68 -40.1672 69 -40.1832 70 -39.7711 71 -40.1845 72 -40.1529 73 -37.8253 74 -69.3577 75 -80.9423 76 -80.0438 77 -80.7853 78 -80.8463 79 -77.9524 80 -80.0095 E-fermi : -0.7065 XC(G=0): -5.5244 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3673 2.00000 2 -25.1295 2.00000 3 -24.8163 2.00000 4 -24.2260 2.00000 5 -23.2798 2.00000 6 -22.2145 2.00000 7 -21.5862 2.00000 8 -21.5428 2.00000 9 -21.4737 2.00000 10 -21.0567 2.00000 11 -21.0549 2.00000 12 -21.0532 2.00000 13 -21.0487 2.00000 14 -20.9003 2.00000 15 -20.8262 2.00000 16 -20.7896 2.00000 17 -20.6366 2.00000 18 -20.6166 2.00000 19 -20.6034 2.00000 20 -20.5564 2.00000 21 -20.3338 2.00000 22 -20.2565 2.00000 23 -15.8825 2.00000 24 -12.2466 2.00000 25 -11.5743 2.00000 26 -11.2581 2.00000 27 -11.1707 2.00000 28 -10.8722 2.00000 29 -10.8305 2.00000 30 -10.6202 2.00000 31 -10.5313 2.00000 32 -10.3852 2.00000 33 -10.3431 2.00000 34 -10.2191 2.00000 35 -10.1954 2.00000 36 -10.1175 2.00000 37 -10.0934 2.00000 38 -9.9862 2.00000 39 -9.9266 2.00000 40 -9.9182 2.00000 41 -9.6403 2.00000 42 -9.5921 2.00000 43 -9.5139 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-0.000251 0.005000 2.67247 7.79327 6.12109 0.001521 0.007743 0.009185 2.68887 9.73841 10.18125 -0.003103 0.007610 0.022031 4.59109 7.81253 7.51414 0.006024 0.000865 -0.004977 4.59811 9.78988 8.80083 -0.003843 0.004935 0.002023 2.70164 13.59922 10.31940 0.007914 0.027480 0.006213 4.59908 13.69498 8.89516 0.002694 0.118242 0.051306 2.68966 11.72855 6.08371 0.008639 0.007601 0.058030 2.64850 5.80175 10.21587 0.002783 -0.003083 -0.002002 4.60601 11.77034 7.48675 0.007783 0.017718 -0.003333 4.56329 5.82038 8.83036 0.002829 0.000158 0.001555 4.59436 16.73618 8.05851 -0.160672 0.000789 -0.052552 2.55064 14.97671 5.71865 0.901705 -0.037906 -0.699833 0.86513 14.93479 2.26961 -0.004942 -0.070493 0.079276 2.56293 4.50787 5.85826 0.001146 0.004216 -0.002346 0.64530 4.49112 2.34050 -0.001849 -0.003652 0.000619 2.78210 14.92986 0.50616 0.031904 -0.078802 -0.077651 0.86478 15.21544 8.40817 -0.209320 2.049203 -1.452309 2.56293 4.49686 0.44505 -0.002583 -0.007671 -0.000215 0.64868 4.54761 7.73891 -0.003999 -0.006104 -0.002320 6.63582 15.00564 5.80315 -0.075775 -0.103025 -0.054921 4.72786 14.96347 2.26081 -0.093545 0.003768 0.242819 6.39290 4.51944 5.86298 -0.000525 -0.003585 -0.003369 4.47996 4.50276 2.33965 -0.000574 -0.001457 0.001004 6.60583 14.94486 0.47608 0.066867 -0.072403 -0.112758 4.55170 15.11509 8.04340 0.006611 -0.627001 0.149455 6.39487 4.49652 0.44357 -0.001699 -0.005852 0.000350 4.47816 4.53322 7.74271 -0.001300 -0.006348 -0.000799 0.09784 15.04614 1.62053 0.000464 -0.023206 0.011159 7.15299 4.43659 6.51531 0.003060 0.004578 -0.000087 1.40382 4.40167 1.68874 0.003002 0.003353 -0.000327 2.01402 15.04227 1.15788 -0.007288 -0.011028 -0.017053 0.63578 15.91319 7.68011 0.464660 -1.653402 1.336035 7.15312 4.40617 1.09584 0.002834 0.001552 -0.001195 1.41081 4.45279 7.09031 0.002956 0.002386 -0.000416 7.28701 15.73944 5.76665 -0.065811 -0.062293 -0.207663 3.94320 15.07071 1.62952 -0.004988 -0.036497 0.013862 3.32161 4.42363 6.51165 0.005217 0.004256 -0.001340 5.23840 4.41184 1.68783 0.001993 0.003757 -0.000084 5.84781 15.04408 1.14181 -0.028743 -0.003361 -0.000036 3.32178 4.40827 1.09666 0.001391 0.004028 0.001010 5.23928 4.44528 7.09182 0.003596 0.000549 -0.000903 3.40137 18.97726 7.01120 -0.173209 0.532060 0.197468 3.49628 17.40916 6.92604 -0.253245 -0.418479 0.425062 6.08581 17.19204 7.81698 0.444152 0.229309 -0.139776 2.29453 17.26059 4.20236 -0.554317 -0.799513 0.012038 4.17411 17.23500 9.50330 -0.103101 0.114809 0.280887 1.08797 16.83599 6.23290 -0.851228 0.209129 0.472585 3.33125 19.94614 7.17325 0.043929 -0.092693 -0.062546 4.28887 17.56901 5.21565 0.705458 -0.922872 0.037891 ----------------------------------------------------------------------------------- total drift: 0.061466 0.006740 0.088146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.6678437954 eV energy without entropy= -444.6261659691 energy(sigma->0) = -444.65395119 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.713 3 0.724 0.926 0.057 1.707 4 0.723 0.933 0.062 1.718 5 0.703 0.921 0.164 1.788 6 0.708 0.930 0.151 1.790 7 0.726 0.939 0.059 1.724 8 0.706 0.915 0.148 1.769 9 0.726 0.939 0.060 1.725 10 0.706 0.916 0.148 1.771 11 0.608 0.903 0.458 1.970 12 0.725 0.927 0.057 1.709 13 0.723 0.931 0.062 1.716 14 0.725 0.922 0.057 1.704 15 0.723 0.918 0.060 1.701 16 0.713 0.916 0.150 1.780 17 0.705 0.922 0.194 1.820 18 0.726 0.920 0.056 1.702 19 0.706 0.918 0.149 1.773 20 0.726 0.919 0.055 1.700 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 1.714 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.706 0.914 0.156 1.776 27 0.709 0.916 0.149 1.775 28 0.726 0.939 0.059 1.724 29 0.706 0.915 0.148 1.769 30 0.727 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 0.713 0.917 0.151 1.780 37 0.705 0.902 0.161 1.768 38 0.725 0.924 0.057 1.705 39 0.706 0.918 0.149 1.773 40 0.724 0.918 0.055 1.698 41 0.706 0.915 0.149 1.770 42 0.632 0.975 0.508 2.114 43 1.243 2.946 0.006 4.195 44 1.247 2.935 0.009 4.191 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 4.191 48 1.231 2.958 0.007 4.195 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.242 2.945 0.009 4.196 52 1.246 2.937 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.934 0.009 4.190 56 1.237 2.973 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.136 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 0.126 0.005 0.000 0.131 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.131 0.007 0.000 0.139 74 1.029 2.034 0.008 3.071 75 1.474 3.758 0.006 5.237 76 1.475 3.746 0.006 5.227 77 1.475 3.751 0.006 5.232 78 1.470 3.764 0.004 5.239 79 1.471 3.743 0.007 5.220 80 1.495 3.630 0.003 5.129 -------------------------------------------------- tot 61.80 110.33 5.02 177.15 total amount of memory used by VASP MPI-rank0 810222. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9207. 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): 813.599 User time (sec): 811.848 System time (sec): 1.752 Elapsed time (sec): 813.721 Maximum memory used (kb): 1588888. Average memory used (kb): N/A Minor page faults: 168680 Major page faults: 0 Voluntary context switches: 8835