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 16:04:07 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 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36 5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38 6 0.104 0.537 0.307- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.335 0.659 0.526- 76 1.58 78 1.62 43 1.64 74 1.66 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38 17 0.100 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39 18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38 24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36 26 0.355 0.541 0.435- 43 1.62 27 2.36 6 2.37 38 2.39 27 0.606 0.538 0.309- 52 1.68 26 2.36 30 2.37 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.36 27 2.37 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36 37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39 38 0.350 0.464 0.563- 23 2.38 40 2.38 20 2.39 26 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.601 0.661 0.740- 77 1.60 75 1.60 56 1.65 74 1.66 43 0.358 0.594 0.518- 26 1.62 11 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.130 0.599 0.754- 63 0.98 17 1.66 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.594 0.596 0.744- 37 1.63 42 1.65 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.033 0.623 0.732- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.622 0.521- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.438 0.744 0.653- 79 1.02 74 0.464 0.684 0.633- 11 1.66 42 1.66 75 0.803 0.675 0.721- 42 1.60 76 0.362 0.678 0.389- 11 1.58 77 0.556 0.680 0.876- 42 1.60 78 0.129 0.669 0.553- 11 1.62 79 0.418 0.783 0.676- 73 1.02 80 0.594 0.747 0.507- 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) 0.848316600 0.307122860 0.062953030 0.848700930 0.385122650 0.444552570 0.098271900 0.306999110 0.192984310 0.098457520 0.383136160 0.317909610 0.855473110 0.541287930 0.436821810 0.103901380 0.537471120 0.307424760 0.848941800 0.458337280 0.065315080 0.844938870 0.229302940 0.442201440 0.099421010 0.458338030 0.192867060 0.094820090 0.228552970 0.313911510 0.334526620 0.658739680 0.525606850 0.848717000 0.307663590 0.564518550 0.849070780 0.383593170 0.938961930 0.098648240 0.308086200 0.693828730 0.099417360 0.386202760 0.812637620 0.849134050 0.537338910 0.949016040 0.099671800 0.541719580 0.822947610 0.850014270 0.464020740 0.561872290 0.844980010 0.228505140 0.942732620 0.099046660 0.465281430 0.693329170 0.095025630 0.229366940 0.814835490 0.348335010 0.307087220 0.062994860 0.348974760 0.385010380 0.444134380 0.598364520 0.307111890 0.192929400 0.599193630 0.383126120 0.317966970 0.354649310 0.540914160 0.435437110 0.605616100 0.538446460 0.308591450 0.350467340 0.458289760 0.066446440 0.344934380 0.229066900 0.442052110 0.600517850 0.458808730 0.194560680 0.594959320 0.228677360 0.313865530 0.348404260 0.307474880 0.564356030 0.349506370 0.383701690 0.939494890 0.598508440 0.307867030 0.693499870 0.599227530 0.385846760 0.812312260 0.347998210 0.536765410 0.950925230 0.596383720 0.540550600 0.822177350 0.349503040 0.463942830 0.562534870 0.344954360 0.228474830 0.942823440 0.600059220 0.464377570 0.692651880 0.594933590 0.229240170 0.814799480 0.601081770 0.660578540 0.739606390 0.357693570 0.594327180 0.518396990 0.111699100 0.589516400 0.211533980 0.333897270 0.177852160 0.541200210 0.083610730 0.176924960 0.215919050 0.362483900 0.588647620 0.046585770 0.129688140 0.599258550 0.753547150 0.333714280 0.176966900 0.041124380 0.083912770 0.178601310 0.714468800 0.852795980 0.594106130 0.525875140 0.614165290 0.589745670 0.211147090 0.833757100 0.178141870 0.541488990 0.583919500 0.177060600 0.215845690 0.861821020 0.589355730 0.044614030 0.594353240 0.595500030 0.743699530 0.833871260 0.177011590 0.041065870 0.583786040 0.178380980 0.714677150 0.012019050 0.593556800 0.151224190 0.933054630 0.174735810 0.601582930 0.182682100 0.173316530 0.155866720 0.262374940 0.593649780 0.106025720 0.033380950 0.622921630 0.731981550 0.932861640 0.173418140 0.101213270 0.183387560 0.174988840 0.654591110 0.942963670 0.621669590 0.521295060 0.513336800 0.593875860 0.151652180 0.433090550 0.174413480 0.601343820 0.682901920 0.173449880 0.155709760 0.762231530 0.593996360 0.104964350 0.432778890 0.173392810 0.101198140 0.683188990 0.174896660 0.654685850 0.438028160 0.744321070 0.653027960 0.464412270 0.683646620 0.633233500 0.802934660 0.674721130 0.721067970 0.361818010 0.678183750 0.388519120 0.556213430 0.680181330 0.875827220 0.129412270 0.668551430 0.553402650 0.417596670 0.782825810 0.675884660 0.594136480 0.746774850 0.507375080 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) 0.84831660 0.30712286 0.06295303 0.84870093 0.38512265 0.44455257 0.09827190 0.30699911 0.19298431 0.09845752 0.38313616 0.31790961 0.85547311 0.54128793 0.43682181 0.10390138 0.53747112 0.30742476 0.84894180 0.45833728 0.06531508 0.84493887 0.22930294 0.44220144 0.09942101 0.45833803 0.19286706 0.09482009 0.22855297 0.31391151 0.33452662 0.65873968 0.52560685 0.84871700 0.30766359 0.56451855 0.84907078 0.38359317 0.93896193 0.09864824 0.30808620 0.69382873 0.09941736 0.38620276 0.81263762 0.84913405 0.53733891 0.94901604 0.09967180 0.54171958 0.82294761 0.85001427 0.46402074 0.56187229 0.84498001 0.22850514 0.94273262 0.09904666 0.46528143 0.69332917 0.09502563 0.22936694 0.81483549 0.34833501 0.30708722 0.06299486 0.34897476 0.38501038 0.44413438 0.59836452 0.30711189 0.19292940 0.59919363 0.38312612 0.31796697 0.35464931 0.54091416 0.43543711 0.60561610 0.53844646 0.30859145 0.35046734 0.45828976 0.06644644 0.34493438 0.22906690 0.44205211 0.60051785 0.45880873 0.19456068 0.59495932 0.22867736 0.31386553 0.34840426 0.30747488 0.56435603 0.34950637 0.38370169 0.93949489 0.59850844 0.30786703 0.69349987 0.59922753 0.38584676 0.81231226 0.34799821 0.53676541 0.95092523 0.59638372 0.54055060 0.82217735 0.34950304 0.46394283 0.56253487 0.34495436 0.22847483 0.94282344 0.60005922 0.46437757 0.69265188 0.59493359 0.22924017 0.81479948 0.60108177 0.66057854 0.73960639 0.35769357 0.59432718 0.51839699 0.11169910 0.58951640 0.21153398 0.33389727 0.17785216 0.54120021 0.08361073 0.17692496 0.21591905 0.36248390 0.58864762 0.04658577 0.12968814 0.59925855 0.75354715 0.33371428 0.17696690 0.04112438 0.08391277 0.17860131 0.71446880 0.85279598 0.59410613 0.52587514 0.61416529 0.58974567 0.21114709 0.83375710 0.17814187 0.54148899 0.58391950 0.17706060 0.21584569 0.86182102 0.58935573 0.04461403 0.59435324 0.59550003 0.74369953 0.83387126 0.17701159 0.04106587 0.58378604 0.17838098 0.71467715 0.01201905 0.59355680 0.15122419 0.93305463 0.17473581 0.60158293 0.18268210 0.17331653 0.15586672 0.26237494 0.59364978 0.10602572 0.03338095 0.62292163 0.73198155 0.93286164 0.17341814 0.10121327 0.18338756 0.17498884 0.65459111 0.94296367 0.62166959 0.52129506 0.51333680 0.59387586 0.15165218 0.43309055 0.17441348 0.60134382 0.68290192 0.17344988 0.15570976 0.76223153 0.59399636 0.10496435 0.43277889 0.17339281 0.10119814 0.68318899 0.17489666 0.65468585 0.43802816 0.74432107 0.65302796 0.46441227 0.68364662 0.63323350 0.80293466 0.67472113 0.72106797 0.36181801 0.67818375 0.38851912 0.55621343 0.68018133 0.87582722 0.12941227 0.66855143 0.55340265 0.41759667 0.78282581 0.67588466 0.59413648 0.74677485 0.50737508 position of ions in cartesian coordinates (Angst): 6.50073494 7.77825498 0.68223835 6.50368010 9.75369326 4.81773178 0.75306740 7.77512086 2.09142114 0.75448982 9.70338302 3.44526910 6.55557599 13.70876637 4.73395153 0.79620667 13.61210108 3.33164205 6.50552591 11.60794162 0.70783650 6.47485105 5.80737212 4.79225198 0.76187314 11.60796062 2.09015047 0.72661583 5.78837823 3.40194065 2.56351094 16.68337288 5.69613809 6.50380324 7.79194961 6.11783430 6.50651429 9.71495734 10.17577457 0.75595133 7.80265272 7.51920234 0.76184517 9.78104834 8.80676517 6.50699914 13.60875270 10.28473357 0.76379497 13.71969843 8.91849722 6.51374435 11.75188207 6.08915609 6.47516631 5.78716688 10.21663851 0.75900446 11.78381055 7.51378848 0.72819091 5.80899300 8.83058406 2.66932602 7.77735235 0.68269168 2.67422848 9.75084989 4.81319975 4.58532715 7.77797715 2.09082607 4.59168071 9.70312874 3.44589073 2.71771313 13.69930020 4.71894517 4.64089674 13.63680274 3.34428578 2.68566627 11.60673812 0.72009735 2.64326665 5.80139412 4.79063365 4.60182834 11.61988166 2.10850467 4.55923277 5.79152855 3.40144235 2.66985668 7.78717031 6.11607303 2.67830226 9.71770574 10.18155039 4.58643003 7.79710198 7.51563840 4.59194049 9.77203221 8.80323916 2.66674508 13.59422813 10.30542396 4.57014808 13.69009261 8.91014971 2.67827675 11.74990890 6.09633665 2.64341976 5.78639924 10.21762275 4.59831381 11.76091921 7.50644851 4.55903559 5.80578239 8.83019381 4.60614971 16.72994422 8.01530675 2.74104160 15.05204903 5.61800296 0.85596137 14.93021025 2.29244874 2.55868817 4.50431937 5.86512739 0.64071739 4.48083692 2.33997088 2.77775037 14.90820735 0.50486210 0.99381319 15.17694189 8.16638639 2.55728590 4.48189910 0.44567560 0.64303195 4.52329250 7.74288415 6.53506087 15.04645067 5.69904562 4.70641003 14.93601679 2.28825591 6.38916403 4.51165663 5.86825697 4.47463352 4.48427217 2.33917586 6.60422066 14.92614109 0.48349384 4.55458831 15.08175286 8.05966517 6.39003885 4.48303093 0.44504151 4.47361080 4.51771238 7.74514209 0.09210318 15.03253823 1.63885587 7.15009094 4.42539407 6.51951062 1.39991120 4.38944910 1.68916817 2.01060540 15.03489306 1.14902829 0.25580156 15.77623779 7.93267437 7.14861203 4.39202250 1.09687452 1.40531721 4.43180236 7.09397405 7.22602490 15.74452837 5.64941010 3.93375123 15.04061881 1.64349410 3.31881619 4.41723068 6.51691933 5.23314570 4.39282635 1.68746715 5.84105644 15.04367061 1.13752595 3.31642791 4.39138098 1.09671055 5.23534555 4.42946779 7.09500077 3.35665359 18.85082428 7.07703379 3.55883767 17.31417103 6.86251608 6.15296859 17.08812228 7.81440107 2.77264759 17.17581729 4.21048272 4.26231914 17.22640840 9.49156730 0.99169917 16.93186723 5.99736840 3.20008504 19.82600303 7.32473779 4.55292726 18.91296921 5.49855566 -------------------------------------------------------------------------------------------------------- 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 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. 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 2347 Maximum index for augmentation-charges 4219 (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) : 0.2090044E+04 (-0.1161227E+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 = 22711.26209583 -Hartree energ DENC = -36889.39633962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66270883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00228917 eigenvalues EBANDS = -541.56924636 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.04428240 eV energy without entropy = 2090.04657157 energy(sigma->0) = 2090.04504546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2231818E+04 (-0.2140919E+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 = 22711.26209583 -Hartree energ DENC = -36889.39633962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66270883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01327331 eigenvalues EBANDS = -2773.37605011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.77350548 eV energy without entropy = -141.76023217 energy(sigma->0) = -141.76908104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3246195E+03 (-0.3212381E+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 = 22711.26209583 -Hartree energ DENC = -36889.39633962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66270883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02771281 eigenvalues EBANDS = -3097.98107466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.39296954 eV energy without entropy = -466.36525672 energy(sigma->0) = -466.38373193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1217308E+02 (-0.1212222E+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 = 22711.26209583 -Hartree energ DENC = -36889.39633962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66270883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02966581 eigenvalues EBANDS = -3110.15220113 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.56604901 eV energy without entropy = -478.53638319 energy(sigma->0) = -478.55616040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.4412156E+00 (-0.4409876E+00) number of electron 326.0000045 magnetization augmentation part 12.2534882 magnetization Broyden mixing: rms(total) = 0.43162E+01 rms(broyden)= 0.43130E+01 rms(prec ) = 0.45110E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -36889.39633962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66270883 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02968118 eigenvalues EBANDS = -3110.59340139 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.00726463 eV energy without entropy = -478.97758345 energy(sigma->0) = -478.99737090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.3171278E+02 (-0.1457999E+02) number of electron 326.0000031 magnetization augmentation part 8.4928024 magnetization Broyden mixing: rms(total) = 0.37698E+01 rms(broyden)= 0.37673E+01 rms(prec ) = 0.40416E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6015 0.6015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37286.10796287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34264362 PAW double counting = 19980.14025880 -19311.37989711 entropy T*S EENTRO = -0.02782024 eigenvalues EBANDS = -2702.40568009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.29448785 eV energy without entropy = -447.26666761 energy(sigma->0) = -447.28521443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7106168E+01 (-0.2929035E+02) number of electron 326.0000053 magnetization augmentation part 9.4281016 magnetization Broyden mixing: rms(total) = 0.20804E+01 rms(broyden)= 0.20773E+01 rms(prec ) = 0.21941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7843 1.1607 0.4078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37319.01968510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.35639559 PAW double counting = 24172.91249406 -23502.90068147 entropy T*S EENTRO = -0.03193068 eigenvalues EBANDS = -2677.86121863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.40065618 eV energy without entropy = -454.36872551 energy(sigma->0) = -454.39001262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6083872E+01 (-0.8296198E+00) number of electron 326.0000055 magnetization augmentation part 9.5012677 magnetization Broyden mixing: rms(total) = 0.12669E+01 rms(broyden)= 0.12666E+01 rms(prec ) = 0.13728E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1603 0.4643 0.9588 2.0578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37360.64882410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.63669215 PAW double counting = 29390.73942259 -28721.32515725 entropy T*S EENTRO = -0.00201512 eigenvalues EBANDS = -2633.86087297 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.31678466 eV energy without entropy = -448.31476954 energy(sigma->0) = -448.31611295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2416374E+01 (-0.1814350E+01) number of electron 326.0000051 magnetization augmentation part 8.9393759 magnetization Broyden mixing: rms(total) = 0.99034E+00 rms(broyden)= 0.98467E+00 rms(prec ) = 0.10549E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9417 2.0429 0.9918 0.4373 0.2946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37388.39466625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71956253 PAW double counting = 35247.79710513 -34579.45765203 entropy T*S EENTRO = 0.01834864 eigenvalues EBANDS = -2608.72707839 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.90041034 eV energy without entropy = -445.91875898 energy(sigma->0) = -445.90652655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) : 0.7927913E+00 (-0.3669203E+00) number of electron 326.0000050 magnetization augmentation part 8.8956425 magnetization Broyden mixing: rms(total) = 0.10518E+01 rms(broyden)= 0.10511E+01 rms(prec ) = 0.11154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8412 1.9906 0.9842 0.4542 0.3886 0.3886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37388.99311585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.74805713 PAW double counting = 35356.46806087 -34687.92718652 entropy T*S EENTRO = 0.05228465 eigenvalues EBANDS = -2607.59968934 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10761901 eV energy without entropy = -445.15990367 energy(sigma->0) = -445.12504723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.7012984E+00 (-0.7033970E-01) number of electron 326.0000051 magnetization augmentation part 9.0801243 magnetization Broyden mixing: rms(total) = 0.57817E+00 rms(broyden)= 0.57698E+00 rms(prec ) = 0.61975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8829 1.8221 0.8448 0.8448 0.9095 0.5030 0.3733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37387.53140807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.42480781 PAW double counting = 34960.91045202 -34292.14057712 entropy T*S EENTRO = 0.00535755 eigenvalues EBANDS = -2608.21892284 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40632061 eV energy without entropy = -444.41167816 energy(sigma->0) = -444.40810646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2192 total energy-change (2. order) :-0.2943015E+00 (-0.9864021E+00) number of electron 326.0000047 magnetization augmentation part 9.3285962 magnetization Broyden mixing: rms(total) = 0.67784E+00 rms(broyden)= 0.67125E+00 rms(prec ) = 0.74534E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8460 1.9745 0.7020 0.7020 0.8881 0.8881 0.4684 0.2985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37385.87723445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23344789 PAW double counting = 34357.94196495 -33688.78251933 entropy T*S EENTRO = -0.04936866 eigenvalues EBANDS = -2610.31088256 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.70062212 eV energy without entropy = -444.65125346 energy(sigma->0) = -444.68416590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.5742101E+00 (-0.1227272E+00) number of electron 326.0000049 magnetization augmentation part 9.1016204 magnetization Broyden mixing: rms(total) = 0.35366E+00 rms(broyden)= 0.34973E+00 rms(prec ) = 0.37081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8541 1.9617 1.0236 1.0236 0.9517 0.5471 0.5471 0.4477 0.3301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37387.47000899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.76182776 PAW double counting = 34911.02786487 -34241.81470518 entropy T*S EENTRO = -0.05049039 eigenvalues EBANDS = -2608.72487009 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12641198 eV energy without entropy = -444.07592158 energy(sigma->0) = -444.10958185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9445195E-01 (-0.1672892E+00) number of electron 326.0000052 magnetization augmentation part 9.3903091 magnetization Broyden mixing: rms(total) = 0.45989E+00 rms(broyden)= 0.45790E+00 rms(prec ) = 0.53623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 2.1443 1.0837 1.0837 0.7946 0.7946 0.4848 0.4848 0.4417 0.3124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37388.50892274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86598668 PAW double counting = 34855.01380139 -34185.69298384 entropy T*S EENTRO = -0.02550689 eigenvalues EBANDS = -2608.01720856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22086393 eV energy without entropy = -444.19535704 energy(sigma->0) = -444.21236163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) : 0.3190513E-01 (-0.2863737E+00) number of electron 326.0000040 magnetization augmentation part 8.9928949 magnetization Broyden mixing: rms(total) = 0.49559E+00 rms(broyden)= 0.49281E+00 rms(prec ) = 0.53402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8295 1.7453 1.7453 0.9118 0.9118 0.8590 0.5945 0.5945 0.4300 0.3276 0.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37386.21304742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22364317 PAW double counting = 35028.86223739 -34359.57344778 entropy T*S EENTRO = -0.10308026 eigenvalues EBANDS = -2610.52923395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18895880 eV energy without entropy = -444.08587855 energy(sigma->0) = -444.15459872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.8948220E-01 (-0.6355120E-01) number of electron 326.0000051 magnetization augmentation part 9.1822788 magnetization Broyden mixing: rms(total) = 0.20848E+00 rms(broyden)= 0.20142E+00 rms(prec ) = 0.21900E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 2.2715 1.9438 1.0451 0.7981 0.7981 0.7249 0.5095 0.5095 0.4613 0.2877 0.2124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37385.06015572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06950342 PAW double counting = 34912.18748944 -34242.78881646 entropy T*S EENTRO = -0.03336120 eigenvalues EBANDS = -2611.61810612 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09947661 eV energy without entropy = -444.06611540 energy(sigma->0) = -444.08835620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1776126E-01 (-0.2984246E-01) number of electron 326.0000047 magnetization augmentation part 9.2255666 magnetization Broyden mixing: rms(total) = 0.23278E+00 rms(broyden)= 0.23053E+00 rms(prec ) = 0.24809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8614 2.4388 1.4270 1.4270 0.8579 0.8579 0.6879 0.6879 0.5177 0.5177 0.4294 0.2840 0.2032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37384.35535051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19414775 PAW double counting = 34888.51840383 -34219.03182128 entropy T*S EENTRO = -0.08583218 eigenvalues EBANDS = -2612.50075551 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11723787 eV energy without entropy = -444.03140568 energy(sigma->0) = -444.08862714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.2072926E-01 (-0.1889991E-01) number of electron 326.0000047 magnetization augmentation part 9.1431957 magnetization Broyden mixing: rms(total) = 0.11353E+00 rms(broyden)= 0.11229E+00 rms(prec ) = 0.12444E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9361 2.5411 1.9525 1.9525 0.8050 0.8050 0.8457 0.8457 0.5328 0.5328 0.4749 0.3952 0.2775 0.2082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37384.64082728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30940934 PAW double counting = 34977.01587789 -34307.55466313 entropy T*S EENTRO = -0.07136930 eigenvalues EBANDS = -2612.29890617 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09650860 eV energy without entropy = -444.02513930 energy(sigma->0) = -444.07271884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1410725E-01 (-0.1865222E-02) number of electron 326.0000049 magnetization augmentation part 9.1567568 magnetization Broyden mixing: rms(total) = 0.87328E-01 rms(broyden)= 0.86193E-01 rms(prec ) = 0.95100E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 2.5255 1.8272 1.8272 1.1315 0.8290 0.8290 0.5657 0.5657 0.7300 0.6074 0.6074 0.4176 0.2797 0.2076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37385.03934188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36735433 PAW double counting = 35023.17221826 -34353.72732703 entropy T*S EENTRO = -0.05738378 eigenvalues EBANDS = -2611.97010578 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11061585 eV energy without entropy = -444.05323208 energy(sigma->0) = -444.09148793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1501074E-02 (-0.1059758E-02) number of electron 326.0000049 magnetization augmentation part 9.1845794 magnetization Broyden mixing: rms(total) = 0.21302E-01 rms(broyden)= 0.20917E-01 rms(prec ) = 0.23574E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9762 2.6493 2.0749 2.0749 1.0433 1.0433 0.8393 0.8393 0.7854 0.7854 0.5522 0.5522 0.5030 0.4132 0.2794 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37384.26090455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33410860 PAW double counting = 34967.18173793 -34297.71427930 entropy T*S EENTRO = -0.06457014 eigenvalues EBANDS = -2612.73217950 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11211693 eV energy without entropy = -444.04754679 energy(sigma->0) = -444.09059355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4896149E-02 (-0.4105816E-03) number of electron 326.0000049 magnetization augmentation part 9.1725497 magnetization Broyden mixing: rms(total) = 0.47811E-01 rms(broyden)= 0.47774E-01 rms(prec ) = 0.53254E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 3.0844 2.2735 2.2735 0.8234 0.8234 1.0703 1.0703 0.8567 0.8567 0.5535 0.5535 0.5548 0.5548 0.4163 0.2796 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37383.93257469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35053622 PAW double counting = 34977.99254628 -34308.53349268 entropy T*S EENTRO = -0.06279745 eigenvalues EBANDS = -2613.07520080 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11701308 eV energy without entropy = -444.05421563 energy(sigma->0) = -444.09608060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.1468366E-02 (-0.3597496E-03) number of electron 326.0000049 magnetization augmentation part 9.1871044 magnetization Broyden mixing: rms(total) = 0.76411E-02 rms(broyden)= 0.70099E-02 rms(prec ) = 0.82719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0282 3.1284 2.3315 2.0966 1.1482 1.1482 1.1315 0.8243 0.8243 0.8333 0.8333 0.5565 0.5565 0.6323 0.5321 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37383.76862617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36553635 PAW double counting = 34974.32663819 -34304.86766621 entropy T*S EENTRO = -0.06671910 eigenvalues EBANDS = -2613.25161453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11848144 eV energy without entropy = -444.05176234 energy(sigma->0) = -444.09624174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.2417729E-02 (-0.1929836E-03) number of electron 326.0000049 magnetization augmentation part 9.1991379 magnetization Broyden mixing: rms(total) = 0.23659E-01 rms(broyden)= 0.23538E-01 rms(prec ) = 0.27158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0469 3.3871 2.5755 1.6983 1.6983 1.0993 1.0993 0.8236 0.8236 0.8561 0.8003 0.8003 0.5568 0.5568 0.6341 0.5324 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37383.46501785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35208696 PAW double counting = 34964.96324315 -34295.49887755 entropy T*S EENTRO = -0.06783455 eigenvalues EBANDS = -2613.54846937 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12089917 eV energy without entropy = -444.05306462 energy(sigma->0) = -444.09828766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1453878E-02 (-0.3456780E-04) number of electron 326.0000049 magnetization augmentation part 9.1960947 magnetization Broyden mixing: rms(total) = 0.17637E-01 rms(broyden)= 0.17631E-01 rms(prec ) = 0.19984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1496 4.6794 2.6398 1.9688 1.9688 1.0905 1.0905 0.8237 0.8237 0.9484 0.9484 0.8457 0.8457 0.5564 0.5564 0.6197 0.5334 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37383.01091637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34846177 PAW double counting = 34965.90236273 -34296.43852082 entropy T*S EENTRO = -0.06808257 eigenvalues EBANDS = -2613.99962784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12235305 eV energy without entropy = -444.05427048 energy(sigma->0) = -444.09965886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.9068099E-03 (-0.5957485E-04) number of electron 326.0000049 magnetization augmentation part 9.1892461 magnetization Broyden mixing: rms(total) = 0.29360E-02 rms(broyden)= 0.27226E-02 rms(prec ) = 0.30366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1870 5.2572 2.7146 2.0493 2.0493 1.2053 1.2053 0.8237 0.8237 1.0304 0.8935 0.8935 0.8113 0.8113 0.5565 0.5565 0.6216 0.5335 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.69195855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35103851 PAW double counting = 34972.23380463 -34302.77344431 entropy T*S EENTRO = -0.06743803 eigenvalues EBANDS = -2614.31923215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12325986 eV energy without entropy = -444.05582183 energy(sigma->0) = -444.10078052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.4412742E-03 (-0.1660111E-04) number of electron 326.0000049 magnetization augmentation part 9.1861983 magnetization Broyden mixing: rms(total) = 0.57034E-02 rms(broyden)= 0.56563E-02 rms(prec ) = 0.63931E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 5.4575 2.7483 2.2811 1.6817 1.2971 1.2244 1.2244 1.0418 1.0418 0.8244 0.8244 0.8058 0.8058 0.7740 0.5564 0.5564 0.6242 0.5332 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.55566314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34927682 PAW double counting = 34973.66178620 -34304.20229838 entropy T*S EENTRO = -0.06716947 eigenvalues EBANDS = -2614.45360321 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12370114 eV energy without entropy = -444.05653167 energy(sigma->0) = -444.10131131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1224 total energy-change (2. order) :-0.1357337E-03 (-0.3880823E-05) number of electron 326.0000049 magnetization augmentation part 9.1878310 magnetization Broyden mixing: rms(total) = 0.24275E-02 rms(broyden)= 0.24228E-02 rms(prec ) = 0.26714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2870 6.5479 3.0228 2.3987 1.6621 1.6621 1.2949 1.2949 1.1151 1.1151 0.8241 0.8241 0.8794 0.8794 0.8110 0.8110 0.5565 0.5565 0.6222 0.5333 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.51877307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34838847 PAW double counting = 34972.90627879 -34303.44589387 entropy T*S EENTRO = -0.06740270 eigenvalues EBANDS = -2614.49040452 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12383687 eV energy without entropy = -444.05643417 energy(sigma->0) = -444.10136930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.1692955E-03 (-0.4596042E-05) number of electron 326.0000049 magnetization augmentation part 9.1889252 magnetization Broyden mixing: rms(total) = 0.22033E-02 rms(broyden)= 0.21916E-02 rms(prec ) = 0.23653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2955 6.8098 3.1672 2.4412 1.6676 1.6676 1.3881 1.3881 1.0352 1.0352 0.8244 0.8244 0.9842 0.9842 0.8101 0.8101 0.7844 0.5565 0.5565 0.6245 0.5332 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.45999877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34732670 PAW double counting = 34971.78332505 -34302.32247530 entropy T*S EENTRO = -0.06757731 eigenvalues EBANDS = -2614.54857657 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12400616 eV energy without entropy = -444.05642885 energy(sigma->0) = -444.10148039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.3651228E-04 (-0.4252568E-06) number of electron 326.0000049 magnetization augmentation part 9.1891764 magnetization Broyden mixing: rms(total) = 0.20978E-02 rms(broyden)= 0.20964E-02 rms(prec ) = 0.22934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3196 7.1671 3.2357 2.5296 1.9011 1.9011 1.2177 1.2177 1.2231 1.2231 0.8243 0.8243 0.9782 0.9782 0.8300 0.8300 0.8078 0.8078 0.5565 0.5565 0.6233 0.5333 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.44047962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34698258 PAW double counting = 34971.29360013 -34301.83306301 entropy T*S EENTRO = -0.06755184 eigenvalues EBANDS = -2614.56750095 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12404268 eV energy without entropy = -444.05649084 energy(sigma->0) = -444.10152540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2470304E-04 (-0.1832282E-05) number of electron 326.0000049 magnetization augmentation part 9.1886508 magnetization Broyden mixing: rms(total) = 0.10066E-02 rms(broyden)= 0.95648E-03 rms(prec ) = 0.10115E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 7.2563 3.2709 2.5287 1.9775 1.9775 1.2102 1.2102 1.1446 1.1446 0.8244 0.8244 1.1000 0.8270 0.8270 0.8352 0.8352 0.8568 0.8568 0.5565 0.5565 0.6242 0.5332 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.43340356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34740458 PAW double counting = 34972.11574427 -34302.65594289 entropy T*S EENTRO = -0.06716108 eigenvalues EBANDS = -2614.57467874 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12406738 eV energy without entropy = -444.05690630 energy(sigma->0) = -444.10168035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1124666E-04 (-0.2821307E-06) number of electron 326.0000049 magnetization augmentation part 9.1885088 magnetization Broyden mixing: rms(total) = 0.11458E-02 rms(broyden)= 0.11432E-02 rms(prec ) = 0.12315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 7.3510 3.3009 2.6140 2.0384 2.0384 1.2525 1.2525 1.0811 1.0811 1.1577 1.1577 0.8243 0.8243 1.1296 0.8661 0.8661 0.8302 0.8302 0.7926 0.5565 0.5565 0.6239 0.5332 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.43277340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34748718 PAW double counting = 34972.26807530 -34302.80812428 entropy T*S EENTRO = -0.06714123 eigenvalues EBANDS = -2614.57557224 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12407863 eV energy without entropy = -444.05693739 energy(sigma->0) = -444.10169822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1458623E-04 (-0.4478879E-06) number of electron 326.0000049 magnetization augmentation part 9.1888362 magnetization Broyden mixing: rms(total) = 0.32821E-03 rms(broyden)= 0.30176E-03 rms(prec ) = 0.35000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 7.4304 3.6393 2.4938 2.4938 1.5230 1.5230 1.4662 1.4662 1.0509 1.0509 1.0912 1.0912 0.8243 0.8243 0.9425 0.9425 0.8253 0.8253 0.8065 0.8065 0.5565 0.5565 0.6236 0.5332 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.43053496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34771172 PAW double counting = 34972.18469189 -34302.72446042 entropy T*S EENTRO = -0.06731954 eigenvalues EBANDS = -2614.57815194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12409321 eV energy without entropy = -444.05677367 energy(sigma->0) = -444.10165337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1143129E-04 (-0.1134398E-06) number of electron 326.0000049 magnetization augmentation part 9.1889278 magnetization Broyden mixing: rms(total) = 0.47054E-03 rms(broyden)= 0.46972E-03 rms(prec ) = 0.53070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 7.5385 3.9389 2.9444 2.2560 1.7390 1.7390 1.3707 1.3707 1.0357 1.0357 1.1352 1.1352 0.8243 0.8243 1.0194 1.0194 0.8360 0.8360 0.8619 0.8619 0.5565 0.5565 0.7774 0.6238 0.5332 0.4158 0.2795 0.2077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.42093062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34769096 PAW double counting = 34972.17907038 -34302.71882466 entropy T*S EENTRO = -0.06729427 eigenvalues EBANDS = -2614.58778647 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12410464 eV energy without entropy = -444.05681037 energy(sigma->0) = -444.10167322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.4102130E-05 (-0.6748433E-07) number of electron 326.0000049 magnetization augmentation part 9.1889278 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22711.26209583 -Hartree energ DENC = -37382.41285376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34783622 PAW double counting = 34972.34591985 -34302.88575663 entropy T*S EENTRO = -0.06727205 eigenvalues EBANDS = -2614.59595242 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.12410875 eV energy without entropy = -444.05683669 energy(sigma->0) = -444.10168473 -------------------------------------------------------------------------------------------------------- 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 -89.9348 2 -89.9677 3 -89.9345 4 -89.9352 5 -90.0853 6 -90.1035 7 -89.8170 8 -90.2752 9 -89.8101 10 -90.2677 11 -90.3029 12 -89.9096 13 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0.713E+02 -.514E+02 -.209E+02 0.176E-03 0.476E-02 0.766E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50073 7.77825 0.68224 0.001227 -0.007059 0.000208 6.50368 9.75369 4.81773 0.012566 -0.003043 0.017141 0.75307 7.77512 2.09142 0.001296 0.002300 0.004732 0.75449 9.70338 3.44527 0.006663 0.002819 -0.007709 6.55558 13.70877 4.73395 0.030083 0.005805 -0.003477 0.79621 13.61210 3.33164 0.002388 -0.005833 0.000076 6.50553 11.60794 0.70784 0.020072 0.060813 -0.048235 6.47485 5.80737 4.79225 0.001374 -0.001827 -0.001171 0.76187 11.60796 2.09015 0.008490 0.014822 0.023115 0.72662 5.78838 3.40194 0.001756 0.000291 -0.000405 2.56351 16.68337 5.69614 0.179601 -0.014408 -0.135192 6.50380 7.79195 6.11783 -0.000487 0.003479 -0.005563 6.50651 9.71496 10.17577 -0.000435 -0.003141 0.007481 0.75595 7.80265 7.51920 0.004230 0.015777 0.002351 0.76185 9.78105 8.80677 0.004834 0.044878 -0.035922 6.50700 13.60875 10.28473 -0.008172 0.019406 -0.012225 0.76379 13.71970 8.91850 0.064373 0.128004 -0.030830 6.51374 11.75188 6.08916 0.004687 -0.004051 0.052645 6.47517 5.78717 10.21664 -0.002366 -0.003248 0.000609 0.75900 11.78381 7.51379 0.009383 -0.053959 -0.028822 0.72819 5.80899 8.83058 0.000705 -0.001281 0.003412 2.66933 7.77735 0.68269 -0.000751 -0.000904 0.000409 2.67423 9.75085 4.81320 -0.013296 0.038870 0.033897 4.58533 7.77798 2.09083 -0.002117 -0.014692 0.000773 4.59168 9.70313 3.44589 -0.012130 0.014919 -0.011885 2.71771 13.69930 4.71895 -0.039464 -0.306528 -0.184592 4.64090 13.63680 3.34429 0.001092 -0.026084 -0.009597 2.68567 11.60674 0.72010 -0.008038 -0.005120 -0.010657 2.64327 5.80139 4.79063 0.001613 0.004374 -0.003546 4.60183 11.61988 2.10850 -0.000114 0.019395 -0.006359 4.55923 5.79153 3.40144 0.003384 -0.005942 0.003727 2.66986 7.78717 6.11607 0.003398 0.025523 -0.011861 2.67830 9.71771 10.18155 -0.002527 -0.010615 -0.001801 4.58643 7.79710 7.51564 -0.000683 0.008601 0.006717 4.59194 9.77203 8.80324 -0.009059 0.002219 -0.006973 2.66675 13.59423 10.30542 0.090246 -0.014922 0.038051 4.57015 13.69009 8.91015 0.018038 -0.098972 0.097233 2.67828 11.74991 6.09634 -0.007371 0.023312 0.015519 2.64342 5.78640 10.21762 0.002985 -0.002774 -0.002542 4.59831 11.76092 7.50645 -0.026367 0.011270 -0.022642 4.55904 5.80578 8.83019 0.002457 -0.000889 0.000994 4.60615 16.72994 8.01531 0.161474 -0.150275 0.091038 2.74104 15.05205 5.61800 -0.173479 -0.201257 0.194423 0.85596 14.93021 2.29245 -0.015543 0.007641 -0.003767 2.55869 4.50432 5.86513 0.002203 0.005668 -0.000203 0.64072 4.48084 2.33997 0.001615 -0.001245 0.001699 2.77775 14.90821 0.50486 -0.025720 -0.002177 0.018117 0.99381 15.17694 8.16639 -0.176759 -0.168042 0.048344 2.55729 4.48190 0.44568 0.002342 -0.001331 -0.000349 0.64303 4.52329 7.74288 0.002475 -0.003243 0.000856 6.53506 15.04645 5.69905 0.085711 0.000029 0.024972 4.70641 14.93602 2.28826 0.002538 0.014721 -0.026573 6.38916 4.51166 5.86826 0.001033 -0.000332 -0.000856 4.47463 4.48427 2.33918 0.001487 -0.001776 0.001256 6.60422 14.92614 0.48349 -0.008838 0.027910 0.022473 4.55459 15.08175 8.05967 0.018911 -0.074800 -0.028484 6.39004 4.48303 0.44504 0.000835 -0.002932 -0.001024 4.47361 4.51771 7.74514 0.002879 -0.000919 0.001025 0.09210 15.03254 1.63886 -0.003917 -0.005895 0.008366 7.15009 4.42539 6.51951 0.001399 -0.004863 -0.000586 1.39991 4.38945 1.68917 0.000399 -0.004887 -0.000342 2.01061 15.03489 1.14903 0.009396 0.022902 0.007970 0.25580 15.77624 7.93267 -0.007620 -0.010334 0.071808 7.14861 4.39202 1.09687 0.000919 -0.004657 -0.000750 1.40532 4.43180 7.09397 0.001490 -0.007116 -0.001428 7.22602 15.74453 5.64941 -0.113576 0.017212 -0.049943 3.93375 15.04062 1.64349 0.002385 0.009356 0.021333 3.31882 4.41723 6.51692 0.002365 -0.003005 -0.000185 5.23315 4.39283 1.68747 0.000766 -0.003747 0.000817 5.84106 15.04367 1.13753 -0.000318 0.008084 -0.008003 3.31643 4.39138 1.09671 0.001190 -0.004720 0.000666 5.23535 4.42947 7.09500 0.001848 -0.006459 -0.000818 3.35665 18.85082 7.07703 -0.185982 1.322456 0.259279 3.55884 17.31417 6.86252 0.137571 0.582970 -0.139677 6.15297 17.08812 7.81440 0.178115 0.040000 -0.053777 2.77265 17.17582 4.21048 -0.064297 0.197346 -0.406839 4.26232 17.22641 9.49157 -0.044274 0.047300 0.044996 0.99170 16.93187 5.99737 -0.043465 0.004181 -0.081401 3.20009 19.82600 7.32474 -0.140663 -0.757241 0.136184 4.55293 18.91297 5.49856 0.039534 -0.748108 0.122297 ----------------------------------------------------------------------------------- total drift: 0.019581 0.013332 0.004185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1241087465 eV energy without entropy= -444.0568366943 energy(sigma->0) = -444.10168473 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.723 0.927 0.061 1.711 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.706 0.921 0.166 1.793 6 0.711 0.921 0.152 1.784 7 0.726 0.936 0.059 1.721 8 0.706 0.915 0.149 1.770 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.149 1.771 11 0.629 0.965 0.496 2.090 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.924 0.057 1.706 15 0.724 0.920 0.060 1.704 16 0.712 0.919 0.152 1.783 17 0.706 0.919 0.164 1.788 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.912 0.054 1.693 21 0.706 0.915 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.725 0.925 0.057 1.707 25 0.723 0.933 0.062 1.719 26 0.704 0.922 0.179 1.805 27 0.712 0.919 0.153 1.784 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.769 30 0.726 0.937 0.059 1.721 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.712 0.926 0.153 1.791 37 0.704 0.919 0.175 1.798 38 0.726 0.915 0.055 1.695 39 0.706 0.917 0.149 1.772 40 0.726 0.916 0.055 1.696 41 0.706 0.915 0.149 1.770 42 0.627 0.961 0.493 2.081 43 1.238 2.979 0.005 4.222 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.193 48 1.246 2.938 0.010 4.194 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.010 4.196 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.935 0.009 4.192 56 1.237 2.972 0.005 4.214 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 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 0.147 0.006 0.000 0.153 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.144 0.006 0.000 0.150 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 0.122 0.006 0.000 0.129 74 0.993 2.134 0.006 3.133 75 1.472 3.755 0.005 5.233 76 1.475 3.755 0.006 5.236 77 1.474 3.750 0.006 5.230 78 1.472 3.756 0.005 5.232 79 1.474 3.717 0.006 5.197 80 1.495 3.570 0.000 5.066 -------------------------------------------------- tot 61.82 110.41 5.05 177.29 total amount of memory used by VASP MPI-rank0 810211. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9196. 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): 814.449 User time (sec): 812.397 System time (sec): 2.052 Elapsed time (sec): 814.552 Maximum memory used (kb): 1589196. Average memory used (kb): N/A Minor page faults: 196872 Major page faults: 0 Voluntary context switches: 9081