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 15:23:14 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 2.37 3 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.857 0.541 0.437- 51 1.68 6 2.35 27 2.35 18 2.38 6 0.103 0.538 0.307- 44 1.69 5 2.35 26 2.35 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 28 2.35 7 2.36 6 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.320 0.657 0.522- 76 1.57 43 1.60 78 1.61 74 1.75 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.35 15 2.35 1 2.36 14 0.099 0.309 0.694- 15 2.37 12 2.37 32 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.36 14 2.37 20 2.39 16 0.850 0.537 0.949- 55 1.69 17 2.34 37 2.35 7 2.36 17 0.100 0.542 0.825- 48 1.69 16 2.34 36 2.34 20 2.40 18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.100 0.466 0.692- 18 2.37 38 2.37 15 2.39 17 2.40 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.385 0.443- 25 2.35 4 2.35 32 2.36 38 2.38 24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.540 0.432- 43 1.66 27 2.34 6 2.35 38 2.39 27 0.607 0.539 0.310- 52 1.69 26 2.34 5 2.35 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.35 30 2.36 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.601 0.460 0.196- 25 2.34 7 2.35 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.386 0.813- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.951- 47 1.69 17 2.34 28 2.35 37 2.35 37 0.598 0.539 0.825- 56 1.68 36 2.35 16 2.35 40 2.38 38 0.350 0.464 0.563- 40 2.37 20 2.37 23 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 38 2.37 18 2.37 35 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 0.604 0.659 0.741- 77 1.59 75 1.59 56 1.60 74 1.79 43 0.357 0.595 0.517- 11 1.60 26 1.66 44 0.112 0.590 0.211- 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 0.364 0.589 0.046- 62 1.01 36 1.69 48 0.135 0.603 0.770- 63 0.95 17 1.69 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 0.858 0.593 0.533- 66 0.97 5 1.68 52 0.614 0.591 0.212- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.594 0.596 0.744- 42 1.60 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 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 0.105- 47 1.01 63 0.059 0.623 0.717- 48 0.95 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.945 0.621 0.524- 51 0.97 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.435 0.752 0.654- 79 0.95 74 0.470 0.687 0.622- 80 1.53 11 1.75 42 1.79 75 0.798 0.679 0.719- 42 1.59 76 0.313 0.677 0.384- 11 1.57 77 0.546 0.681 0.872- 42 1.59 78 0.127 0.669 0.572- 11 1.61 79 0.432 0.789 0.665- 73 0.95 80 0.585 0.705 0.515- 74 1.53 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) 0.848959700 0.307566140 0.063012530 0.849470570 0.385199490 0.444183130 0.098895240 0.307301240 0.192443750 0.098842560 0.383451880 0.317839840 0.856724420 0.541122280 0.436506050 0.103230840 0.537569590 0.307284990 0.848184420 0.458846820 0.066297170 0.845325710 0.229679740 0.442004400 0.099492060 0.458561490 0.191622770 0.095144160 0.228926040 0.313995440 0.320179560 0.656728540 0.521671530 0.849380870 0.307921650 0.565054340 0.849329510 0.384234260 0.938930150 0.099129170 0.308749760 0.693908480 0.099918960 0.387059670 0.813316310 0.850190980 0.537275210 0.948516320 0.100251090 0.541780620 0.825009130 0.850837080 0.464060560 0.561955990 0.845364770 0.228919440 0.942467640 0.099712990 0.465943540 0.691681190 0.095486130 0.229941030 0.815058190 0.349056330 0.307549530 0.063126720 0.349492030 0.385068340 0.443430500 0.599066510 0.307687450 0.192477410 0.600053850 0.383612230 0.318456310 0.354382860 0.539853700 0.432230790 0.606791410 0.539471480 0.310359130 0.352088000 0.458850140 0.067968660 0.345171440 0.229439850 0.441827430 0.601341710 0.459679710 0.195522240 0.595315150 0.229277880 0.314040030 0.348744800 0.307734520 0.564875520 0.350253410 0.384376420 0.939591340 0.598995260 0.308284890 0.693266920 0.599674180 0.386352620 0.812514080 0.348608130 0.536691220 0.950815290 0.597699700 0.539400810 0.824835480 0.350314040 0.463941960 0.563106750 0.345415460 0.228907060 0.942636890 0.601057720 0.464653200 0.691381660 0.595314290 0.229622090 0.814922280 0.603729860 0.658972610 0.741054660 0.357053820 0.594534090 0.516866380 0.111807370 0.589947680 0.210941600 0.334393170 0.177963130 0.540718620 0.084060320 0.177127780 0.216002720 0.364242070 0.589151120 0.046416720 0.134833470 0.603231600 0.770272740 0.334207490 0.177260250 0.041030680 0.084406580 0.179166540 0.714241750 0.858479180 0.593154020 0.532723910 0.613772600 0.591129850 0.212481940 0.834167330 0.178275420 0.541081150 0.584448550 0.177514780 0.215934520 0.861992540 0.589873620 0.043893510 0.594180000 0.595948730 0.743887470 0.834338020 0.177290960 0.040898870 0.584263530 0.178680440 0.714559890 0.012469800 0.593481390 0.150089990 0.933351160 0.175148360 0.601315460 0.183050480 0.173742160 0.155835120 0.263345700 0.593565970 0.105442300 0.059131650 0.622589550 0.717162590 0.933270150 0.173873780 0.101121220 0.183874210 0.175637920 0.654362100 0.944683380 0.620953410 0.523736860 0.513942090 0.594007020 0.151483360 0.433456400 0.174712050 0.600979020 0.683378450 0.174067360 0.155732000 0.762916220 0.593904240 0.104561200 0.433210010 0.173939290 0.101212900 0.683588400 0.175385420 0.654470880 0.435131950 0.751889780 0.653680740 0.469580130 0.686512610 0.622126220 0.797700100 0.679076250 0.719425130 0.312939960 0.676997310 0.384396880 0.545905770 0.681202170 0.871718280 0.126926490 0.668761550 0.571958300 0.432085420 0.789057540 0.664825830 0.584841810 0.705412470 0.515463060 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) 0.84895970 0.30756614 0.06301253 0.84947057 0.38519949 0.44418313 0.09889524 0.30730124 0.19244375 0.09884256 0.38345188 0.31783984 0.85672442 0.54112228 0.43650605 0.10323084 0.53756959 0.30728499 0.84818442 0.45884682 0.06629717 0.84532571 0.22967974 0.44200440 0.09949206 0.45856149 0.19162277 0.09514416 0.22892604 0.31399544 0.32017956 0.65672854 0.52167153 0.84938087 0.30792165 0.56505434 0.84932951 0.38423426 0.93893015 0.09912917 0.30874976 0.69390848 0.09991896 0.38705967 0.81331631 0.85019098 0.53727521 0.94851632 0.10025109 0.54178062 0.82500913 0.85083708 0.46406056 0.56195599 0.84536477 0.22891944 0.94246764 0.09971299 0.46594354 0.69168119 0.09548613 0.22994103 0.81505819 0.34905633 0.30754953 0.06312672 0.34949203 0.38506834 0.44343050 0.59906651 0.30768745 0.19247741 0.60005385 0.38361223 0.31845631 0.35438286 0.53985370 0.43223079 0.60679141 0.53947148 0.31035913 0.35208800 0.45885014 0.06796866 0.34517144 0.22943985 0.44182743 0.60134171 0.45967971 0.19552224 0.59531515 0.22927788 0.31404003 0.34874480 0.30773452 0.56487552 0.35025341 0.38437642 0.93959134 0.59899526 0.30828489 0.69326692 0.59967418 0.38635262 0.81251408 0.34860813 0.53669122 0.95081529 0.59769970 0.53940081 0.82483548 0.35031404 0.46394196 0.56310675 0.34541546 0.22890706 0.94263689 0.60105772 0.46465320 0.69138166 0.59531429 0.22962209 0.81492228 0.60372986 0.65897261 0.74105466 0.35705382 0.59453409 0.51686638 0.11180737 0.58994768 0.21094160 0.33439317 0.17796313 0.54071862 0.08406032 0.17712778 0.21600272 0.36424207 0.58915112 0.04641672 0.13483347 0.60323160 0.77027274 0.33420749 0.17726025 0.04103068 0.08440658 0.17916654 0.71424175 0.85847918 0.59315402 0.53272391 0.61377260 0.59112985 0.21248194 0.83416733 0.17827542 0.54108115 0.58444855 0.17751478 0.21593452 0.86199254 0.58987362 0.04389351 0.59418000 0.59594873 0.74388747 0.83433802 0.17729096 0.04089887 0.58426353 0.17868044 0.71455989 0.01246980 0.59348139 0.15008999 0.93335116 0.17514836 0.60131546 0.18305048 0.17374216 0.15583512 0.26334570 0.59356597 0.10544230 0.05913165 0.62258955 0.71716259 0.93327015 0.17387378 0.10112122 0.18387421 0.17563792 0.65436210 0.94468338 0.62095341 0.52373686 0.51394209 0.59400702 0.15148336 0.43345640 0.17471205 0.60097902 0.68337845 0.17406736 0.15573200 0.76291622 0.59390424 0.10456120 0.43321001 0.17393929 0.10121290 0.68358840 0.17538542 0.65447088 0.43513195 0.75188978 0.65368074 0.46958013 0.68651261 0.62212622 0.79770010 0.67907625 0.71942513 0.31293996 0.67699731 0.38439688 0.54590577 0.68120217 0.87171828 0.12692649 0.66876155 0.57195830 0.43208542 0.78905754 0.66482583 0.58484181 0.70541247 0.51546306 position of ions in cartesian coordinates (Angst): 6.50566308 7.78948157 0.68288317 6.50957792 9.75563932 4.81372807 0.75784411 7.78277266 2.08556295 0.75744042 9.71137900 3.44451298 6.56516490 13.70457109 4.73052956 0.79106825 13.61459495 3.33012733 6.49972203 11.62084633 0.71847967 6.47781545 5.81691503 4.79011660 0.76241760 11.61362001 2.07666578 0.72909921 5.79782667 3.40285022 2.45356799 16.63243835 5.65349001 6.50889054 7.79848529 6.12364080 6.50849697 9.73119372 10.17543016 0.75963674 7.81945817 7.52006661 0.76568898 9.80275061 8.81412031 6.51509850 13.60713942 10.27931797 0.76823413 13.72124434 8.94083844 6.52004963 11.75289055 6.09006317 6.47811477 5.79765952 10.21376686 0.76411061 11.80057928 7.49592889 0.73171976 5.82353251 8.83299752 2.67485356 7.78906091 0.68412068 2.67819238 9.75231779 4.80557162 4.59070657 7.79255390 2.08592774 4.59827266 9.71544006 3.45119383 2.71567129 13.67244278 4.68419745 4.64990325 13.66276260 3.36344259 2.69808555 11.62093042 0.73659404 2.64508326 5.81083953 4.78819873 4.60814166 11.64194027 2.11892535 4.56195953 5.80673744 3.40333346 2.67246628 7.79374600 6.12170288 2.68402691 9.73479409 10.18259565 4.59016058 7.80768478 7.51311386 4.59536321 9.78484372 8.80542634 2.67141896 13.59234918 10.30423251 4.58023257 13.66097279 8.93895655 2.68449152 11.74988687 6.10253426 2.64695321 5.79734598 10.21560106 4.60596541 11.76789987 7.49268281 4.56195294 5.81545498 8.83152463 4.62644229 16.68927212 8.03100202 2.73613913 15.05728927 5.60141535 0.85679106 14.94113293 2.28602896 2.56248830 4.50712982 5.85990827 0.64416264 4.48597358 2.34087764 2.79122341 14.92095910 0.50303006 1.03324236 15.27756415 8.34764595 2.56106542 4.48932854 0.44466015 0.64681606 4.53760763 7.74042355 6.57861180 15.02233734 5.77326752 4.70340081 14.97107281 2.30272203 6.39230767 4.51503894 5.86383710 4.47868768 4.49577482 2.34013854 6.60553503 14.93925727 0.47568538 4.55326076 15.09311673 8.06170192 6.39361568 4.49010631 0.44323169 4.47726986 4.52529656 7.74387131 0.09555732 15.03062838 1.62656425 7.15236327 4.43584240 6.51661198 1.40273413 4.40022869 1.68882571 2.01804443 15.03277047 1.14270562 0.45313175 15.76782746 7.77207745 7.15174249 4.40356213 1.09587695 1.40904646 4.44824109 7.09149221 7.23920321 15.72639025 5.67587252 3.93838963 15.04394059 1.64166456 3.32161974 4.42479232 6.51296589 5.23679740 4.40846477 1.68770817 5.84630329 15.04133756 1.13315691 3.31973163 4.40522125 1.09687051 5.23840627 4.44184622 7.09267109 3.33445965 19.04251095 7.08410814 3.59843949 17.38675566 6.74214360 6.11285564 17.19842092 7.79659718 2.39809021 17.14576927 4.16580893 4.18333051 17.25226240 9.44703765 0.97265039 16.93718877 6.19846081 3.31111378 19.98382907 7.20489037 4.48170127 17.86541730 5.58620720 -------------------------------------------------------------------------------------------------------- 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 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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 2365 Maximum index for augmentation-charges 4212 (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) : 0.2096614E+04 (-0.1161314E+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 = 23431.83271048 -Hartree energ DENC = -37605.09779840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45247544 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01556106 eigenvalues EBANDS = -540.64491610 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2096.61426325 eV energy without entropy = 2096.62982431 energy(sigma->0) = 2096.61945027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2237291E+04 (-0.2151629E+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 = 23431.83271048 -Hartree energ DENC = -37605.09779840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45247544 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00339621 eigenvalues EBANDS = -2777.95452251 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.67638589 eV energy without entropy = -140.67978210 energy(sigma->0) = -140.67751796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3215411E+03 (-0.3183585E+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 = 23431.83271048 -Hartree energ DENC = -37605.09779840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45247544 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00320868 eigenvalues EBANDS = -3099.49543179 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.21748270 eV energy without entropy = -462.22069139 energy(sigma->0) = -462.21855226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.1254719E+02 (-0.1248408E+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 = 23431.83271048 -Hartree energ DENC = -37605.09779840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45247544 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00341448 eigenvalues EBANDS = -3112.04282324 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.76466835 eV energy without entropy = -474.76808283 energy(sigma->0) = -474.76580651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.4312883E+00 (-0.4309491E+00) number of electron 325.9999854 magnetization augmentation part 11.8328303 magnetization Broyden mixing: rms(total) = 0.42249E+01 rms(broyden)= 0.42207E+01 rms(prec ) = 0.43790E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -37605.09779840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.45247544 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00342336 eigenvalues EBANDS = -3112.47412039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.19595662 eV energy without entropy = -475.19937998 energy(sigma->0) = -475.19709774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.2944926E+02 (-0.1257123E+02) number of electron 325.9999861 magnetization augmentation part 9.5107165 magnetization Broyden mixing: rms(total) = 0.24868E+01 rms(broyden)= 0.24859E+01 rms(prec ) = 0.25135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -37998.45377821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.31463946 PAW double counting = 19911.76851973 -19242.31421391 entropy T*S EENTRO = 0.00376658 eigenvalues EBANDS = -2708.78021223 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74669388 eV energy without entropy = -445.75046046 energy(sigma->0) = -445.74794941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1639972E+00 (-0.1610719E+01) number of electron 325.9999860 magnetization augmentation part 8.9355013 magnetization Broyden mixing: rms(total) = 0.10498E+01 rms(broyden)= 0.10496E+01 rms(prec ) = 0.10749E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1969 1.1969 1.1969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38068.40228503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.25087342 PAW double counting = 28318.76081370 -27649.41272238 entropy T*S EENTRO = 0.00325868 eigenvalues EBANDS = -2644.82521417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.91069109 eV energy without entropy = -445.91394977 energy(sigma->0) = -445.91177732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) : 0.5067156E+00 (-0.1860289E+00) number of electron 325.9999860 magnetization augmentation part 9.1634703 magnetization Broyden mixing: rms(total) = 0.45002E+00 rms(broyden)= 0.44998E+00 rms(prec ) = 0.46359E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4772 1.0411 1.0411 2.3494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38082.74020236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.09639682 PAW double counting = 31618.93762062 -30949.30757227 entropy T*S EENTRO = 0.00314292 eigenvalues EBANDS = -2632.10794589 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40397547 eV energy without entropy = -445.40711840 energy(sigma->0) = -445.40502311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.5390145E-01 (-0.5334916E-01) number of electron 325.9999861 magnetization augmentation part 9.2220072 magnetization Broyden mixing: rms(total) = 0.85225E-01 rms(broyden)= 0.85179E-01 rms(prec ) = 0.90559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4287 2.4945 1.0903 1.0903 1.0394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38131.35022213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30074515 PAW double counting = 34693.13121954 -34023.72899891 entropy T*S EENTRO = 0.00488466 eigenvalues EBANDS = -2587.42228703 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35007403 eV energy without entropy = -445.35495869 energy(sigma->0) = -445.35170225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.7016545E-03 (-0.1284542E-01) number of electron 325.9999860 magnetization augmentation part 9.1804079 magnetization Broyden mixing: rms(total) = 0.50477E-01 rms(broyden)= 0.50439E-01 rms(prec ) = 0.54027E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 2.4256 1.6536 0.9834 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38142.23500770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02132097 PAW double counting = 35046.97315102 -34377.53544792 entropy T*S EENTRO = 0.01335539 eigenvalues EBANDS = -2577.30132882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.34937237 eV energy without entropy = -445.36272776 energy(sigma->0) = -445.35382417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.4618754E-02 (-0.2264491E-02) number of electron 325.9999860 magnetization augmentation part 9.1918392 magnetization Broyden mixing: rms(total) = 0.21558E-01 rms(broyden)= 0.21539E-01 rms(prec ) = 0.24834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4238 2.5328 1.8646 1.0366 1.0366 1.0361 1.0361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38142.09760466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.92841793 PAW double counting = 34925.77059975 -34256.21891167 entropy T*S EENTRO = 0.01356879 eigenvalues EBANDS = -2577.46464594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35399113 eV energy without entropy = -445.36755992 energy(sigma->0) = -445.35851406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2301360E-02 (-0.5083529E-03) number of electron 325.9999860 magnetization augmentation part 9.1948062 magnetization Broyden mixing: rms(total) = 0.11715E-01 rms(broyden)= 0.11708E-01 rms(prec ) = 0.14781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 2.7610 2.4911 0.9658 1.1078 1.1078 1.0352 1.0352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38145.00272827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08599428 PAW double counting = 34920.42577251 -34250.87466560 entropy T*S EENTRO = 0.01385108 eigenvalues EBANDS = -2574.71910116 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35629249 eV energy without entropy = -445.37014356 energy(sigma->0) = -445.36090951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.2752843E-02 (-0.3268764E-03) number of electron 325.9999860 magnetization augmentation part 9.1902621 magnetization Broyden mixing: rms(total) = 0.66495E-02 rms(broyden)= 0.66436E-02 rms(prec ) = 0.88120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 2.7033 2.3443 1.0179 1.0179 1.0608 1.0608 1.0065 1.0065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38147.26235404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17671375 PAW double counting = 34888.29453138 -34218.73278724 entropy T*S EENTRO = 0.01439248 eigenvalues EBANDS = -2572.56412634 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35904533 eV energy without entropy = -445.37343781 energy(sigma->0) = -445.36384282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7404257E-03 (-0.7657749E-04) number of electron 325.9999860 magnetization augmentation part 9.1935707 magnetization Broyden mixing: rms(total) = 0.50217E-02 rms(broyden)= 0.50184E-02 rms(prec ) = 0.72416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3666 2.7857 2.3204 1.3618 0.9948 0.9948 1.0902 1.0902 0.9798 0.6818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38147.27684436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17361511 PAW double counting = 34887.08648790 -34217.52512787 entropy T*S EENTRO = 0.01457051 eigenvalues EBANDS = -2572.54707173 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.35978576 eV energy without entropy = -445.37435627 energy(sigma->0) = -445.36464259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1590532E-02 (-0.4453404E-04) number of electron 325.9999860 magnetization augmentation part 9.1929421 magnetization Broyden mixing: rms(total) = 0.31857E-02 rms(broyden)= 0.31833E-02 rms(prec ) = 0.50310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 3.2000 2.3762 2.3762 0.9954 0.9954 1.0455 1.0455 1.0560 0.8185 0.8185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38147.96020845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.19967485 PAW double counting = 34882.18778148 -34212.63517668 entropy T*S EENTRO = 0.01475220 eigenvalues EBANDS = -2571.88278438 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36137629 eV energy without entropy = -445.37612849 energy(sigma->0) = -445.36629369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2598414E-02 (-0.4650982E-04) number of electron 325.9999860 magnetization augmentation part 9.1934689 magnetization Broyden mixing: rms(total) = 0.36033E-02 rms(broyden)= 0.36010E-02 rms(prec ) = 0.42116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 3.8730 2.4653 2.4087 0.9785 0.9785 1.0348 1.0348 0.9748 0.9748 0.9410 0.9410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.55605053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21109981 PAW double counting = 34873.97480875 -34204.42537223 entropy T*S EENTRO = 0.01514290 eigenvalues EBANDS = -2571.29818809 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36397470 eV energy without entropy = -445.37911760 energy(sigma->0) = -445.36902234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.9667006E-03 (-0.3111199E-04) number of electron 325.9999860 magnetization augmentation part 9.1944355 magnetization Broyden mixing: rms(total) = 0.22032E-02 rms(broyden)= 0.22007E-02 rms(prec ) = 0.25820E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4739 3.9845 2.5178 2.5178 1.0652 1.0652 1.0466 1.0466 1.0242 1.0242 0.9892 0.7030 0.7030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.74282027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21624894 PAW double counting = 34875.85202065 -34206.30141091 entropy T*S EENTRO = 0.01529742 eigenvalues EBANDS = -2571.11886192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36494140 eV energy without entropy = -445.38023883 energy(sigma->0) = -445.37004054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.4428705E-03 (-0.1642003E-04) number of electron 325.9999860 magnetization augmentation part 9.1949760 magnetization Broyden mixing: rms(total) = 0.20761E-02 rms(broyden)= 0.20743E-02 rms(prec ) = 0.23345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 4.4803 2.6907 2.3699 1.2680 1.2680 0.9677 0.9677 0.9922 0.9922 1.0161 1.0161 0.8328 0.8328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.68598713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21409912 PAW double counting = 34881.02656207 -34211.47603522 entropy T*S EENTRO = 0.01524378 eigenvalues EBANDS = -2571.17385159 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36538427 eV energy without entropy = -445.38062806 energy(sigma->0) = -445.37046553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.3465385E-03 (-0.4620637E-05) number of electron 325.9999860 magnetization augmentation part 9.1946638 magnetization Broyden mixing: rms(total) = 0.16642E-02 rms(broyden)= 0.16637E-02 rms(prec ) = 0.18493E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5634 5.1623 2.7269 2.2322 2.2322 1.0420 1.0420 0.9915 0.9915 1.0309 1.0309 0.9613 0.8231 0.8231 0.7978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.64380266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21299128 PAW double counting = 34883.78012080 -34214.23040640 entropy T*S EENTRO = 0.01510632 eigenvalues EBANDS = -2571.21432484 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36573081 eV energy without entropy = -445.38083714 energy(sigma->0) = -445.37076625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1480 total energy-change (2. order) :-0.2025543E-03 (-0.2681085E-05) number of electron 325.9999860 magnetization augmentation part 9.1947548 magnetization Broyden mixing: rms(total) = 0.86586E-03 rms(broyden)= 0.86542E-03 rms(prec ) = 0.10117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6170 5.8286 3.0267 2.3322 2.3322 1.0591 1.0591 1.0033 1.0033 1.0557 1.0557 0.9785 0.9785 0.8978 0.8978 0.7458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.56214224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21118026 PAW double counting = 34886.35198696 -34216.80124873 entropy T*S EENTRO = 0.01499535 eigenvalues EBANDS = -2571.29528966 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36593337 eV energy without entropy = -445.38092872 energy(sigma->0) = -445.37093182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1146986E-03 (-0.2422671E-05) number of electron 325.9999860 magnetization augmentation part 9.1946322 magnetization Broyden mixing: rms(total) = 0.43194E-03 rms(broyden)= 0.43096E-03 rms(prec ) = 0.54312E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6166 6.1662 3.0563 2.4016 2.4016 1.0984 1.0984 1.2215 1.2215 1.0214 1.0214 0.8747 0.8747 0.9529 0.9529 0.7510 0.7510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.47640225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21090360 PAW double counting = 34888.11919827 -34218.56886480 entropy T*S EENTRO = 0.01490494 eigenvalues EBANDS = -2571.38037250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36604806 eV energy without entropy = -445.38095300 energy(sigma->0) = -445.37101638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.4057953E-04 (-0.6339551E-06) number of electron 325.9999860 magnetization augmentation part 9.1944425 magnetization Broyden mixing: rms(total) = 0.33649E-03 rms(broyden)= 0.33625E-03 rms(prec ) = 0.42433E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6201 6.3244 3.1257 2.4201 2.4201 1.0969 1.0969 1.3790 1.3790 0.9863 0.9863 0.9078 0.9078 0.9887 0.9887 0.9193 0.8073 0.8073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.42645686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21122541 PAW double counting = 34888.08685036 -34218.53651278 entropy T*S EENTRO = 0.01485892 eigenvalues EBANDS = -2571.43063838 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36608864 eV energy without entropy = -445.38094756 energy(sigma->0) = -445.37104162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.2901472E-04 (-0.2420155E-06) number of electron 325.9999860 magnetization augmentation part 9.1944548 magnetization Broyden mixing: rms(total) = 0.25249E-03 rms(broyden)= 0.25234E-03 rms(prec ) = 0.32152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7182 7.0165 3.8405 2.5765 2.5063 2.3065 1.0904 1.0904 1.0180 1.0180 1.1255 1.1255 0.8762 0.8762 0.9971 0.9971 0.8836 0.7914 0.7914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.36060535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21089266 PAW double counting = 34886.95593144 -34217.40563359 entropy T*S EENTRO = 0.01480516 eigenvalues EBANDS = -2571.49609267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36611766 eV energy without entropy = -445.38092282 energy(sigma->0) = -445.37105271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1208 total energy-change (2. order) :-0.2902926E-04 (-0.4234400E-06) number of electron 325.9999860 magnetization augmentation part 9.1945007 magnetization Broyden mixing: rms(total) = 0.18080E-03 rms(broyden)= 0.18048E-03 rms(prec ) = 0.21270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7222 7.1938 4.2771 2.7915 2.3721 2.3721 1.1084 1.1084 1.1020 1.1020 1.0794 1.0794 0.9920 0.9920 0.8889 0.8889 0.9310 0.8951 0.7740 0.7740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.25518213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21030215 PAW double counting = 34885.71619543 -34216.16618538 entropy T*S EENTRO = 0.01470732 eigenvalues EBANDS = -2571.60056876 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36614669 eV energy without entropy = -445.38085401 energy(sigma->0) = -445.37104913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1032 total energy-change (2. order) :-0.6422462E-05 (-0.5197705E-06) number of electron 325.9999860 magnetization augmentation part 9.1945007 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23431.83271048 -Hartree energ DENC = -38148.22018167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.21040181 PAW double counting = 34886.00605952 -34216.45624319 entropy T*S EENTRO = 0.01466299 eigenvalues EBANDS = -2571.63543726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36615311 eV energy without entropy = -445.38081610 energy(sigma->0) = -445.37104078 -------------------------------------------------------------------------------------------------------- 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 -89.2366 2 -89.2746 3 -89.2336 4 -89.2486 5 -89.5955 6 -89.5443 7 -89.1538 8 -89.6020 9 -89.1556 10 -89.5948 11 -91.6930 12 -89.2063 13 -89.2529 14 -89.2266 15 -89.3291 16 -89.5025 17 -89.5678 18 -89.2682 19 -89.5902 20 -89.3123 21 -89.6040 22 -89.2342 23 -89.3031 24 -89.2374 25 -89.2458 26 -89.7664 27 -89.5342 28 -89.1143 29 -89.6077 30 -89.1585 31 -89.5961 32 -89.2155 33 -89.2549 34 -89.2161 35 -89.3049 36 -89.4463 37 -89.7592 38 -89.3179 39 -89.5906 40 -89.3195 41 -89.6014 42 -91.4980 43 -77.0233 44 -76.4241 45 -76.4232 46 -76.4213 47 -76.3494 48 -76.3235 49 -76.4229 50 -76.4278 51 -76.4396 52 -76.4056 53 -76.4148 54 -76.4199 55 -76.4196 56 -76.9043 57 -76.4227 58 -76.4181 59 -39.6296 60 -39.7345 61 -39.7638 62 -39.5826 63 -40.6531 64 -39.7615 65 -39.7406 66 -40.6305 67 -39.5572 68 -39.7445 69 -39.7610 70 -39.6424 71 -39.7637 72 -39.7318 73 -39.6311 74 -71.4069 75 -81.6119 76 -81.6008 77 -81.3906 78 -82.1762 79 -79.2017 80 -82.1112 E-fermi : 0.2354 XC(G=0): -5.5294 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.5155 2.00000 2 -26.1296 2.00000 3 -25.9453 2.00000 4 -25.6960 2.00000 5 -25.4229 2.00000 6 -23.6343 2.00000 7 -21.2158 2.00000 8 -21.1680 2.00000 9 -21.1582 2.00000 10 -21.1145 2.00000 11 -20.9636 2.00000 12 -20.7481 2.00000 13 -20.6267 2.00000 14 -20.6249 2.00000 15 -20.6238 2.00000 16 -20.6234 2.00000 17 -20.6212 2.00000 18 -20.6147 2.00000 19 -20.6056 2.00000 20 -20.1859 2.00000 21 -20.1261 2.00000 22 -20.0559 2.00000 23 -16.9447 2.00000 24 -11.8125 2.00000 25 -11.2326 2.00000 26 -11.1739 2.00000 27 -10.7590 2.00000 28 -10.7475 2.00000 29 -10.6050 2.00000 30 -10.3774 2.00000 31 -10.3431 2.00000 32 -10.1705 2.00000 33 -10.0553 2.00000 34 -9.8412 2.00000 35 -9.8197 2.00000 36 -9.7197 2.00000 37 -9.6954 2.00000 38 -9.6597 2.00000 39 -9.5890 2.00000 40 -9.5639 2.00000 41 -9.5076 2.00000 42 -9.3263 2.00000 43 -9.1901 2.00000 44 -9.1243 2.00000 45 -9.1019 2.00000 46 -9.0678 2.00000 47 -8.9303 2.00000 48 -8.9054 2.00000 49 -8.8850 2.00000 50 -8.6989 2.00000 51 -8.5969 2.00000 52 -8.5549 2.00000 53 -8.3260 2.00000 54 -8.2774 2.00000 55 -8.2405 2.00000 56 -8.1181 2.00000 57 -8.0795 2.00000 58 -8.0429 2.00000 59 -7.9246 2.00000 60 -7.8575 2.00000 61 -7.7343 2.00000 62 -7.5858 2.00000 63 -7.4797 2.00000 64 -7.3612 2.00000 65 -7.2875 2.00000 66 -7.2845 2.00000 67 -7.1192 2.00000 68 -7.1155 2.00000 69 -7.0578 2.00000 70 -6.9029 2.00000 71 -6.8234 2.00000 72 -6.7175 2.00000 73 -6.5796 2.00000 74 -6.5709 2.00000 75 -6.5077 2.00000 76 -6.4553 2.00000 77 -6.3677 2.00000 78 -6.3429 2.00000 79 -6.2986 2.00000 80 -6.2814 2.00000 81 -6.2789 2.00000 82 -6.2036 2.00000 83 -6.1473 2.00000 84 -6.0727 2.00000 85 -6.0563 2.00000 86 -5.9185 2.00000 87 -5.8424 2.00000 88 -5.7716 2.00000 89 -5.7118 2.00000 90 -5.6493 2.00000 91 -5.4313 2.00000 92 -5.3234 2.00000 93 -5.2917 2.00000 94 -5.2079 2.00000 95 -5.1664 2.00000 96 -5.1245 2.00000 97 -5.0451 2.00000 98 -5.0154 2.00000 99 -4.9278 2.00000 100 -4.8444 2.00000 101 -4.7712 2.00000 102 -4.7251 2.00000 103 -4.6585 2.00000 104 -4.5426 2.00000 105 -4.4507 2.00000 106 -4.4421 2.00000 107 -4.4214 2.00000 108 -4.3840 2.00000 109 -4.2861 2.00000 110 -4.2142 2.00000 111 -4.1692 2.00000 112 -4.1474 2.00000 113 -4.1189 2.00000 114 -4.1085 2.00000 115 -4.0885 2.00000 116 -4.0244 2.00000 117 -3.9935 2.00000 118 -3.9284 2.00000 119 -3.9181 2.00000 120 -3.8307 2.00000 121 -3.7989 2.00000 122 -3.6658 2.00000 123 -3.6306 2.00000 124 -3.5314 2.00000 125 -3.5210 2.00000 126 -3.3710 2.00000 127 -3.3583 2.00000 128 -3.3400 2.00000 129 -3.2586 2.00000 130 -3.1963 2.00000 131 -3.1927 2.00000 132 -3.1530 2.00000 133 -3.0818 2.00000 134 -3.0623 2.00000 135 -3.0032 2.00000 136 -2.9571 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-.149E+02 0.498E-04 -.186E-02 -.232E-04 0.409E+02 -.848E+03 -.625E+02 -.421E+02 0.900E+03 0.692E+02 0.121E+01 -.514E+02 -.656E+01 -.108E-03 0.195E-03 0.328E-03 -.223E+03 -.845E+03 0.301E+03 0.246E+03 0.860E+03 -.327E+03 -.226E+02 -.154E+02 0.269E+02 0.571E-03 -.155E-02 -.602E-03 ----------------------------------------------------------------------------------------------- -.678E+02 0.320E+02 0.302E+02 -.171E-12 -.148E-11 0.341E-12 0.679E+02 -.320E+02 -.302E+02 0.544E-04 -.237E-01 0.125E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50566 7.78948 0.68288 0.005072 0.003403 0.056030 6.50958 9.75564 4.81373 0.022131 -0.007439 -0.046982 0.75784 7.78277 2.08556 0.002717 0.016721 -0.047403 0.75744 9.71138 3.44451 0.012677 0.012501 0.053902 6.56516 13.70457 4.73053 0.019699 0.023093 0.039930 0.79107 13.61459 3.33013 0.001720 -0.009896 0.015937 6.49972 11.62085 0.71848 0.059179 0.010486 0.024891 6.47782 5.81692 4.79012 -0.001884 0.002676 -0.022098 0.76242 11.61362 2.07667 0.017541 0.016202 -0.009043 0.72910 5.79783 3.40285 -0.000209 0.002415 0.023647 2.45357 16.63244 5.65349 -0.156457 -0.662238 0.028436 6.50889 7.79849 6.12364 -0.004122 0.007645 0.055683 6.50850 9.73119 10.17543 -0.001950 -0.014494 -0.070373 0.75964 7.81946 7.52007 0.006912 0.025128 -0.060839 0.76569 9.80275 8.81412 0.008318 0.052369 0.038123 6.51510 13.60714 10.27932 -0.064514 0.046671 -0.036059 0.76823 13.72124 8.94084 0.189502 0.412223 -0.077006 6.52005 11.75289 6.09006 0.005476 -0.022996 0.135124 6.47811 5.79766 10.21377 -0.004666 0.001952 -0.022247 0.76411 11.80058 7.49593 0.004189 -0.001900 -0.083014 0.73172 5.82353 8.83300 -0.001096 -0.000643 0.029766 2.67485 7.78906 0.68412 0.001782 0.012464 0.055815 2.67819 9.75232 4.80557 -0.024753 0.057662 -0.026915 4.59071 7.79255 2.08593 -0.000641 -0.006506 -0.053150 4.59827 9.71544 3.45119 -0.010529 0.037294 0.041998 2.71567 13.67244 4.68420 -0.036680 -0.583467 -0.320810 4.64990 13.66276 3.36344 0.022474 -0.088197 -0.037987 2.69809 11.62093 0.73659 -0.022793 -0.052585 0.071357 2.64508 5.81084 4.78820 0.001677 0.011481 -0.024281 4.60814 11.64194 2.11893 -0.000117 0.008833 -0.072440 4.56196 5.80674 3.40333 -0.000629 -0.005250 0.026710 2.67247 7.79375 6.12170 0.003913 0.037712 0.046764 2.68403 9.73479 10.18260 -0.000142 -0.005902 -0.067532 4.59016 7.80768 7.51311 0.000203 0.007007 -0.058142 4.59536 9.78484 8.80543 -0.006265 -0.016609 0.088434 2.67142 13.59235 10.30423 0.083629 -0.010678 0.017236 4.58023 13.66097 8.93896 -0.011454 -0.095444 0.087786 2.68449 11.74989 6.10253 -0.010748 0.024450 0.084489 2.64695 5.79735 10.21560 0.003476 0.001089 -0.024396 4.60597 11.76790 7.49268 -0.029637 -0.018256 -0.125408 4.56195 5.81545 8.83152 -0.000796 0.002730 0.023494 4.62644 16.68927 8.03100 0.232330 -0.134909 0.129788 2.73614 15.05729 5.60142 -0.132054 0.149545 0.429212 0.85679 14.94113 2.28603 -0.009251 0.037012 0.027667 2.56249 4.50713 5.85991 -0.002284 0.001488 -0.006387 0.64416 4.48597 2.34088 -0.002136 -0.007111 0.008690 2.79122 14.92096 0.50303 -0.018908 0.007313 -0.012696 1.03324 15.27756 8.34765 0.764993 -1.009290 0.644739 2.56107 4.48933 0.44466 -0.002549 -0.004112 -0.007691 0.64682 4.53761 7.74042 -0.001909 -0.005980 0.010001 6.57861 15.02234 5.77327 -0.224339 -0.283510 -0.002231 4.70340 14.97107 2.30272 0.012337 0.061787 -0.013708 6.39231 4.51504 5.86384 -0.002632 -0.007239 -0.008059 4.47869 4.49577 2.34014 -0.003046 -0.005741 0.007516 6.60554 14.93926 0.47569 -0.026907 0.068617 0.024976 4.55326 15.09312 8.06170 -0.098019 -0.092528 -0.148968 6.39362 4.49011 0.44323 -0.002265 -0.005091 -0.009069 4.47727 4.52530 7.74387 -0.001574 -0.005659 0.009171 0.09556 15.03063 1.62656 -0.009715 -0.035228 0.009237 7.15236 4.43584 6.51661 0.007593 0.009108 0.006833 1.40273 4.40023 1.68883 0.007138 0.008906 -0.007600 2.01804 15.03277 1.14271 0.013571 0.007047 0.012884 0.45313 15.76783 7.77208 -0.884764 0.350067 -0.467356 7.15174 4.40356 1.09588 0.007726 0.008566 0.006678 1.40905 4.44824 7.09149 0.008456 0.008223 -0.008562 7.23920 15.72639 5.67587 0.052362 0.169386 -0.175741 3.93839 15.04394 1.64166 -0.008306 -0.037417 0.030803 3.32162 4.42479 6.51297 0.009943 0.013146 0.007065 5.23680 4.40846 1.68771 0.007133 0.010556 -0.007191 5.84630 15.04134 1.13316 -0.020857 -0.006448 0.015734 3.31973 4.40522 1.09687 0.007078 0.008270 0.008238 5.23841 4.44185 7.09267 0.008928 0.006633 -0.007888 3.33446 19.04251 7.08411 -0.094021 -0.300383 0.052731 3.59844 17.38676 6.74214 0.638893 0.498033 -0.864308 6.11286 17.19842 7.79660 -0.011240 0.109782 -0.184889 2.39809 17.14577 4.16581 0.148140 0.558053 -0.255311 4.18333 17.25226 9.44704 -0.277708 0.223220 -0.189573 0.97265 16.93719 6.19846 -0.078324 0.122771 0.106122 3.31111 19.98383 7.20489 -0.065358 0.638308 0.112706 4.48170 17.86542 5.58621 -0.030658 -0.366901 0.957009 ----------------------------------------------------------------------------------- total drift: 0.048606 0.033290 0.041014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.3661531106 eV energy without entropy= -445.3808161042 energy(sigma->0) = -445.37104078 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.723 0.926 0.057 1.707 2 0.722 0.930 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.718 5 0.704 0.921 0.154 1.779 6 0.707 0.930 0.150 1.787 7 0.724 0.943 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.942 0.060 1.726 10 0.706 0.917 0.148 1.771 11 0.630 0.961 0.498 2.088 12 0.724 0.929 0.057 1.710 13 0.722 0.933 0.062 1.718 14 0.724 0.925 0.057 1.706 15 0.722 0.919 0.060 1.702 16 0.709 0.931 0.150 1.790 17 0.705 0.914 0.152 1.770 18 0.723 0.926 0.057 1.706 19 0.706 0.918 0.148 1.772 20 0.723 0.916 0.055 1.694 21 0.706 0.916 0.148 1.769 22 0.723 0.926 0.057 1.707 23 0.722 0.926 0.061 1.709 24 0.723 0.927 0.057 1.707 25 0.722 0.936 0.063 1.720 26 0.707 0.922 0.159 1.788 27 0.708 0.928 0.151 1.788 28 0.723 0.947 0.060 1.730 29 0.706 0.915 0.147 1.769 30 0.723 0.941 0.059 1.723 31 0.706 0.916 0.148 1.770 32 0.724 0.927 0.057 1.709 33 0.722 0.931 0.062 1.715 34 0.724 0.927 0.057 1.708 35 0.722 0.925 0.061 1.708 36 0.709 0.934 0.150 1.793 37 0.706 0.911 0.152 1.769 38 0.722 0.921 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.722 0.923 0.056 1.701 41 0.706 0.916 0.148 1.769 42 0.625 0.953 0.491 2.069 43 1.237 2.983 0.006 4.226 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.244 2.947 0.010 4.201 49 1.247 2.931 0.009 4.187 50 1.246 2.932 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.934 0.009 4.190 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.934 0.009 4.191 56 1.236 2.976 0.005 4.217 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.157 0.006 0.000 0.164 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.152 0.006 0.000 0.158 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 0.137 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.142 0.008 0.001 0.151 74 1.005 2.026 0.015 3.046 75 1.474 3.752 0.006 5.232 76 1.476 3.753 0.006 5.235 77 1.476 3.747 0.006 5.228 78 1.473 3.758 0.005 5.236 79 1.471 3.753 0.008 5.232 80 1.497 3.613 0.007 5.118 -------------------------------------------------- tot 61.81 110.47 5.00 177.29 total amount of memory used by VASP MPI-rank0 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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): 715.861 User time (sec): 714.289 System time (sec): 1.572 Elapsed time (sec): 715.902 Maximum memory used (kb): 1588652. Average memory used (kb): N/A Minor page faults: 163449 Major page faults: 0 Voluntary context switches: 7514