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 17:39:00 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 26 2.35 9 2.35 5 2.36 7 0.850 0.459 0.064- 13 2.34 16 2.36 9 2.37 30 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38 11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 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 0.812- 14 2.36 33 2.36 13 2.36 20 2.38 16 0.851 0.537 0.949- 55 1.68 7 2.36 37 2.36 17 2.36 17 0.101 0.542 0.822- 48 1.61 36 2.36 16 2.36 20 2.40 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.37 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.37 38 2.37 15 2.38 17 2.40 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 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.538 0.432- 43 1.66 27 2.35 6 2.35 38 2.37 27 0.607 0.538 0.308- 52 1.68 26 2.35 30 2.35 5 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39 30 0.601 0.459 0.193- 25 2.34 27 2.35 28 2.37 7 2.37 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.940- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.694- 35 2.35 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.35 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.36 37 0.597 0.539 0.825- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.564- 23 2.37 40 2.37 26 2.37 20 2.37 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.599 0.464 0.692- 35 2.37 38 2.37 18 2.37 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.657 0.743- 77 1.60 75 1.60 56 1.62 74 1.68 43 0.358 0.592 0.520- 11 1.63 26 1.66 44 0.111 0.590 0.213- 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 0.046- 62 1.01 36 1.68 48 0.125 0.597 0.749- 63 1.04 17 1.61 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.522- 66 0.98 5 1.65 52 0.614 0.590 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.542- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.68 56 0.595 0.593 0.744- 42 1.62 37 1.64 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 0.593 0.152- 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 0.593 0.106- 47 1.01 63 0.019 0.622 0.739- 48 1.04 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.519- 51 0.98 67 0.513 0.593 0.152- 52 1.01 68 0.433 0.174 0.602- 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 0.454 0.724 0.641- 74 1.05 74 0.458 0.682 0.640- 73 1.05 11 1.68 42 1.68 75 0.800 0.674 0.721- 42 1.60 76 0.375 0.681 0.393- 11 1.60 77 0.562 0.681 0.877- 42 1.60 78 0.130 0.669 0.542- 11 1.62 79 0.441 0.792 0.654- 80 1.63 80 0.573 0.783 0.537- 79 1.63 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) 0.848295500 0.306932090 0.063180390 0.848619210 0.385158050 0.444987330 0.098128420 0.306878080 0.193053800 0.098368010 0.383198960 0.317741780 0.854651740 0.541101350 0.435941310 0.102982690 0.537431910 0.308068720 0.850448630 0.458742430 0.064403780 0.844734560 0.229128740 0.442089620 0.099626110 0.458530100 0.193253680 0.094681480 0.228397310 0.314089550 0.336018080 0.655993800 0.526410900 0.848561530 0.307552270 0.564444790 0.849097950 0.383498610 0.939184160 0.098695110 0.307920490 0.693573430 0.099396560 0.386117690 0.812065970 0.850680660 0.537441610 0.948626820 0.100895250 0.542101210 0.822127160 0.850153020 0.464083800 0.563119850 0.844804910 0.228349870 0.942665580 0.098865960 0.465017860 0.693346320 0.094897770 0.229157140 0.814955280 0.348102140 0.306918800 0.063209330 0.348356610 0.385316690 0.444986960 0.598158240 0.306840950 0.192883880 0.598664640 0.383107020 0.317696740 0.354963520 0.538437250 0.431712970 0.606541270 0.537610200 0.307673700 0.349576030 0.458260700 0.065991690 0.344781990 0.229022440 0.442014310 0.600774920 0.458655830 0.193127420 0.594764440 0.228457220 0.314056280 0.348510600 0.307561320 0.564171510 0.349093700 0.383484760 0.939544680 0.598470350 0.307781780 0.693523950 0.598928170 0.385698250 0.812107190 0.347659940 0.536581100 0.951253530 0.596826500 0.538557830 0.825498670 0.348779930 0.463702130 0.563781680 0.344824520 0.228324320 0.942754110 0.599479220 0.463794770 0.691892400 0.594814460 0.229133110 0.814876440 0.600145790 0.657304880 0.743241210 0.357504100 0.591976320 0.519677150 0.111411180 0.589739420 0.212503080 0.333933070 0.177755380 0.541267020 0.083663410 0.176713980 0.216025980 0.362006530 0.588679530 0.046345860 0.125377970 0.596719150 0.748884930 0.333775540 0.176726280 0.041016380 0.083948070 0.178234840 0.714757570 0.848410150 0.594561760 0.522335690 0.613673040 0.589665100 0.211607890 0.833772980 0.177945320 0.541528130 0.583857140 0.176782340 0.216010770 0.861283290 0.589597650 0.044398010 0.594623540 0.593213380 0.744191350 0.833886860 0.176773470 0.040972750 0.583836510 0.178143620 0.714904000 0.011843220 0.593071730 0.152072680 0.933032570 0.174706260 0.601723420 0.182635780 0.173303270 0.155815890 0.262314290 0.593373420 0.105931470 0.019382980 0.622200480 0.738652330 0.932806010 0.173389500 0.101254150 0.183295250 0.174851380 0.654661630 0.941769490 0.621238130 0.518914500 0.512884910 0.593307390 0.152214240 0.433112220 0.174482310 0.601505530 0.682777440 0.173385170 0.155770030 0.761906240 0.593761170 0.104914680 0.432706140 0.173341490 0.101270040 0.683152330 0.174829100 0.654771810 0.453887880 0.723513160 0.640655780 0.458226450 0.682158350 0.639789660 0.799560540 0.673994270 0.721465520 0.374537000 0.680597920 0.392956310 0.561632500 0.680676450 0.877168770 0.129927730 0.669030470 0.542088420 0.441439490 0.792087990 0.653523410 0.573428650 0.782622590 0.537375710 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) 0.84829550 0.30693209 0.06318039 0.84861921 0.38515805 0.44498733 0.09812842 0.30687808 0.19305380 0.09836801 0.38319896 0.31774178 0.85465174 0.54110135 0.43594131 0.10298269 0.53743191 0.30806872 0.85044863 0.45874243 0.06440378 0.84473456 0.22912874 0.44208962 0.09962611 0.45853010 0.19325368 0.09468148 0.22839731 0.31408955 0.33601808 0.65599380 0.52641090 0.84856153 0.30755227 0.56444479 0.84909795 0.38349861 0.93918416 0.09869511 0.30792049 0.69357343 0.09939656 0.38611769 0.81206597 0.85068066 0.53744161 0.94862682 0.10089525 0.54210121 0.82212716 0.85015302 0.46408380 0.56311985 0.84480491 0.22834987 0.94266558 0.09886596 0.46501786 0.69334632 0.09489777 0.22915714 0.81495528 0.34810214 0.30691880 0.06320933 0.34835661 0.38531669 0.44498696 0.59815824 0.30684095 0.19288388 0.59866464 0.38310702 0.31769674 0.35496352 0.53843725 0.43171297 0.60654127 0.53761020 0.30767370 0.34957603 0.45826070 0.06599169 0.34478199 0.22902244 0.44201431 0.60077492 0.45865583 0.19312742 0.59476444 0.22845722 0.31405628 0.34851060 0.30756132 0.56417151 0.34909370 0.38348476 0.93954468 0.59847035 0.30778178 0.69352395 0.59892817 0.38569825 0.81210719 0.34765994 0.53658110 0.95125353 0.59682650 0.53855783 0.82549867 0.34877993 0.46370213 0.56378168 0.34482452 0.22832432 0.94275411 0.59947922 0.46379477 0.69189240 0.59481446 0.22913311 0.81487644 0.60014579 0.65730488 0.74324121 0.35750410 0.59197632 0.51967715 0.11141118 0.58973942 0.21250308 0.33393307 0.17775538 0.54126702 0.08366341 0.17671398 0.21602598 0.36200653 0.58867953 0.04634586 0.12537797 0.59671915 0.74888493 0.33377554 0.17672628 0.04101638 0.08394807 0.17823484 0.71475757 0.84841015 0.59456176 0.52233569 0.61367304 0.58966510 0.21160789 0.83377298 0.17794532 0.54152813 0.58385714 0.17678234 0.21601077 0.86128329 0.58959765 0.04439801 0.59462354 0.59321338 0.74419135 0.83388686 0.17677347 0.04097275 0.58383651 0.17814362 0.71490400 0.01184322 0.59307173 0.15207268 0.93303257 0.17470626 0.60172342 0.18263578 0.17330327 0.15581589 0.26231429 0.59337342 0.10593147 0.01938298 0.62220048 0.73865233 0.93280601 0.17338950 0.10125415 0.18329525 0.17485138 0.65466163 0.94176949 0.62123813 0.51891450 0.51288491 0.59330739 0.15221424 0.43311222 0.17448231 0.60150553 0.68277744 0.17338517 0.15577003 0.76190624 0.59376117 0.10491468 0.43270614 0.17334149 0.10127004 0.68315233 0.17482910 0.65477181 0.45388788 0.72351316 0.64065578 0.45822645 0.68215835 0.63978966 0.79956054 0.67399427 0.72146552 0.37453700 0.68059792 0.39295631 0.56163250 0.68067645 0.87716877 0.12992773 0.66903047 0.54208842 0.44143949 0.79208799 0.65352341 0.57342865 0.78262259 0.53737571 position of ions in cartesian coordinates (Angst): 6.50057325 7.77342350 0.68470231 6.50305387 9.75458981 4.82244339 0.75196790 7.77205563 2.09217422 0.75380390 9.70497350 3.44345028 6.54928175 13.70404101 4.72440932 0.78916665 13.61110804 3.33862082 6.51707290 11.61820253 0.69796051 6.47328541 5.80296029 4.79104016 0.76344484 11.61282502 2.09434038 0.72555365 5.78443595 3.40387012 2.57494015 16.61383018 5.70485179 6.50261186 7.78913030 6.11703494 6.50672250 9.71256250 10.17818293 0.75631050 7.79845591 7.51643559 0.76168578 9.77889384 8.80057005 6.51885097 13.61135370 10.28051549 0.77317039 13.72936366 8.90960579 6.51480761 11.75347914 6.10267623 6.47382451 5.78323448 10.21591198 0.75761974 11.77713533 7.51397434 0.72721110 5.80367956 8.83188226 2.66754151 7.77308691 0.68501594 2.66949154 9.75860755 4.82243938 4.58374641 7.77111527 2.09033276 4.58762700 9.70264501 3.44296217 2.72012095 13.63656948 4.67858570 4.64798641 13.61562345 3.33433988 2.67883608 11.60600214 0.71516910 2.64209887 5.80026812 4.79022400 4.60379829 11.61600928 2.09297206 4.55773938 5.78595325 3.40350956 2.67067158 7.78935950 6.11407334 2.67513993 9.71221173 10.18208998 4.58613814 7.79494292 7.51589936 4.58964646 9.76827102 8.80101677 2.66415289 13.58956025 10.30898183 4.57354115 13.63962331 8.94614372 2.67273548 11.74381288 6.10984865 2.64242478 5.78258739 10.21687141 4.59386921 11.74615910 7.49821783 4.55812269 5.80307097 8.83102785 4.59897720 16.64703485 8.05469824 2.73958967 14.99251068 5.63187639 0.85375501 14.93585850 2.30295113 2.55896251 4.50186830 5.86585143 0.64112108 4.47549360 2.34112971 2.77409224 14.90901551 0.50226213 0.96078392 15.11262854 8.11586070 2.55775534 4.47580511 0.44450517 0.64330246 4.51401120 7.74601362 6.50145182 15.05799005 5.66068768 4.70263787 14.93397626 2.29324972 6.38928572 4.50667876 5.86868114 4.47415565 4.47722490 2.34096488 6.60009998 14.93226800 0.48115278 4.55665965 15.02384070 8.06499515 6.39015840 4.47700026 0.44403234 4.47399756 4.51170095 7.74760052 0.09075578 15.02025325 1.64805117 7.14992189 4.42464568 6.52103315 1.39955625 4.38911328 1.68861731 2.01014064 15.02789391 1.14800688 0.14853371 15.75797380 8.00496735 7.14818574 4.39129715 1.09731755 1.40460983 4.42832102 7.09473830 7.21687378 15.73360113 5.62361135 3.93028835 15.02622162 1.64958529 3.31898225 4.41897388 6.51867182 5.23219180 4.39118749 1.68812032 5.83856371 15.03771414 1.13698766 3.31587042 4.39008124 1.09748975 5.23506462 4.42775675 7.09593235 3.47818821 18.32383899 6.94295326 3.51143511 17.27647880 6.93356689 6.12711237 17.06971368 7.81870942 2.87011448 17.23695904 4.25856970 4.30384601 17.23894791 9.50610602 0.99564919 16.94399949 5.87475315 3.38279496 20.06057885 7.08240311 4.39424109 19.82085624 5.82368029 -------------------------------------------------------------------------------------------------------- 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 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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 2345 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 : 1696 total energy-change (2. order) : 0.2097745E+04 (-0.1159981E+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 = 22073.98416620 -Hartree energ DENC = -36256.03943806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82646225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.02664241 eigenvalues EBANDS = -530.14009895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.74508674 eV energy without entropy = 2097.71844433 energy(sigma->0) = 2097.73620594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.2236660E+04 (-0.2149033E+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 = 22073.98416620 -Hartree energ DENC = -36256.03943806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82646225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00579427 eigenvalues EBANDS = -2766.77922183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.91488428 eV energy without entropy = -138.92067855 energy(sigma->0) = -138.91681571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3227819E+03 (-0.3191756E+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 = 22073.98416620 -Hartree energ DENC = -36256.03943806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82646225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00820068 eigenvalues EBANDS = -3089.56355843 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.69681448 eV energy without entropy = -461.70501516 energy(sigma->0) = -461.69954804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1354819E+02 (-0.1326644E+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 = 22073.98416620 -Hartree energ DENC = -36256.03943806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82646225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01975151 eigenvalues EBANDS = -3103.08379819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.24500642 eV energy without entropy = -475.22525492 energy(sigma->0) = -475.23842259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2096 total energy-change (2. order) :-0.5228812E+00 (-0.5225219E+00) number of electron 325.9999696 magnetization augmentation part 12.3447745 magnetization Broyden mixing: rms(total) = 0.43514E+01 rms(broyden)= 0.43484E+01 rms(prec ) = 0.45564E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36256.03943806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.82646225 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02312936 eigenvalues EBANDS = -3103.60330150 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.76788758 eV energy without entropy = -475.74475823 energy(sigma->0) = -475.76017780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.1861478E+02 (-0.1981057E+02) number of electron 325.9999712 magnetization augmentation part 7.8683544 magnetization Broyden mixing: rms(total) = 0.41121E+01 rms(broyden)= 0.41102E+01 rms(prec ) = 0.45119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5411 0.5411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36642.45822618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.14953122 PAW double counting = 19995.99617456 -19327.64273946 entropy T*S EENTRO = 0.01968075 eigenvalues EBANDS = -2719.08356501 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -457.15310372 eV energy without entropy = -457.17278447 energy(sigma->0) = -457.15966397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.5232941E+01 (-0.4214897E+01) number of electron 325.9999740 magnetization augmentation part 9.6059404 magnetization Broyden mixing: rms(total) = 0.22020E+01 rms(broyden)= 0.21995E+01 rms(prec ) = 0.23427E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7649 1.1664 0.3634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36681.41800203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.54058046 PAW double counting = 23642.21170910 -22971.80604439 entropy T*S EENTRO = -0.02252512 eigenvalues EBANDS = -2675.29192123 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.92016279 eV energy without entropy = -451.89763767 energy(sigma->0) = -451.91265442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6765435E+01 (-0.9683137E+00) number of electron 325.9999737 magnetization augmentation part 9.2401475 magnetization Broyden mixing: rms(total) = 0.10479E+01 rms(broyden)= 0.10428E+01 rms(prec ) = 0.10809E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9436 1.5249 0.9351 0.3709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36726.85257097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.41551643 PAW double counting = 29205.13324729 -28535.69146069 entropy T*S EENTRO = -0.05713010 eigenvalues EBANDS = -2626.96836983 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.15472745 eV energy without entropy = -445.09759735 energy(sigma->0) = -445.13568408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.4330978E+00 (-0.5058166E+00) number of electron 325.9999715 magnetization augmentation part 8.9751533 magnetization Broyden mixing: rms(total) = 0.86847E+00 rms(broyden)= 0.86359E+00 rms(prec ) = 0.89844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9102 1.5947 0.3857 0.8517 0.8088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36755.26970422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.11483396 PAW double counting = 33034.18289217 -32365.10885079 entropy T*S EENTRO = 0.01866857 eigenvalues EBANDS = -2601.52550974 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.72162964 eV energy without entropy = -444.74029820 energy(sigma->0) = -444.72785249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.4999256E+00 (-0.2510750E+00) number of electron 325.9999731 magnetization augmentation part 9.2203593 magnetization Broyden mixing: rms(total) = 0.27824E+00 rms(broyden)= 0.27369E+00 rms(prec ) = 0.29607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0448 2.1913 1.0361 1.0361 0.3890 0.5714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36768.62416554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.11679453 PAW double counting = 33881.55620642 -33212.30357377 entropy T*S EENTRO = -0.04199723 eigenvalues EBANDS = -2588.79100882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22170400 eV energy without entropy = -444.17970677 energy(sigma->0) = -444.20770493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1501005E-01 (-0.4247086E-01) number of electron 325.9999728 magnetization augmentation part 9.0735136 magnetization Broyden mixing: rms(total) = 0.24446E+00 rms(broyden)= 0.24319E+00 rms(prec ) = 0.25797E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0957 2.3800 1.5934 0.9427 0.3911 0.6335 0.6335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36783.84989557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.00962887 PAW double counting = 35243.50797361 -34574.19852256 entropy T*S EENTRO = -0.02602577 eigenvalues EBANDS = -2575.54591304 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23671405 eV energy without entropy = -444.21068828 energy(sigma->0) = -444.22803879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.5398337E-01 (-0.8550306E-01) number of electron 325.9999732 magnetization augmentation part 9.3628536 magnetization Broyden mixing: rms(total) = 0.51917E+00 rms(broyden)= 0.51470E+00 rms(prec ) = 0.57299E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0023 2.3711 1.5597 0.8994 0.8994 0.6146 0.3851 0.2869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36788.64649148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.24149433 PAW double counting = 35276.39919766 -34606.89437101 entropy T*S EENTRO = -0.07074500 eigenvalues EBANDS = -2571.18582233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29069742 eV energy without entropy = -444.21995242 energy(sigma->0) = -444.26711576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.1192817E+00 (-0.2963704E-01) number of electron 325.9999728 magnetization augmentation part 9.1149670 magnetization Broyden mixing: rms(total) = 0.82569E-01 rms(broyden)= 0.67809E-01 rms(prec ) = 0.72218E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 2.1801 2.1801 0.9271 0.9271 0.6699 0.6699 0.3856 0.2661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36786.87069882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37681406 PAW double counting = 35298.56885781 -34629.09515868 entropy T*S EENTRO = -0.02330560 eigenvalues EBANDS = -2572.99396489 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17141571 eV energy without entropy = -444.14811011 energy(sigma->0) = -444.16364718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.4379390E-01 (-0.1438676E-02) number of electron 325.9999728 magnetization augmentation part 9.1356962 magnetization Broyden mixing: rms(total) = 0.26202E-01 rms(broyden)= 0.25546E-01 rms(prec ) = 0.28395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1165 2.4448 2.4448 0.9969 0.9969 1.0673 0.7789 0.6679 0.3859 0.2649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36786.42710399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31207168 PAW double counting = 35160.64917900 -34491.11535032 entropy T*S EENTRO = -0.01883588 eigenvalues EBANDS = -2573.48121051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21520961 eV energy without entropy = -444.19637374 energy(sigma->0) = -444.20893099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.5946684E-02 (-0.9953983E-03) number of electron 325.9999728 magnetization augmentation part 9.1594517 magnetization Broyden mixing: rms(total) = 0.38739E-01 rms(broyden)= 0.38657E-01 rms(prec ) = 0.43036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1472 2.5061 2.5061 1.6158 0.9419 0.9419 0.8279 0.8160 0.6654 0.3858 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36787.29354527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34809877 PAW double counting = 35055.63385601 -34386.06294941 entropy T*S EENTRO = -0.01926622 eigenvalues EBANDS = -2572.69339060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22115630 eV energy without entropy = -444.20189008 energy(sigma->0) = -444.21473422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1171909E-02 (-0.1608099E-03) number of electron 325.9999728 magnetization augmentation part 9.1467954 magnetization Broyden mixing: rms(total) = 0.13463E-01 rms(broyden)= 0.13313E-01 rms(prec ) = 0.15740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 2.9349 2.4818 1.6850 1.0302 1.0302 0.9692 0.8380 0.8380 0.6505 0.3858 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36788.09906181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39952912 PAW double counting = 35058.55782903 -34389.00275885 entropy T*S EENTRO = -0.01843641 eigenvalues EBANDS = -2571.92546970 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22232821 eV energy without entropy = -444.20389179 energy(sigma->0) = -444.21618273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) :-0.2475559E-02 (-0.1049378E-03) number of electron 325.9999728 magnetization augmentation part 9.1361717 magnetization Broyden mixing: rms(total) = 0.14989E-01 rms(broyden)= 0.14718E-01 rms(prec ) = 0.16432E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2001 3.0521 2.4970 1.8554 1.0796 1.0796 0.9353 0.9353 0.8295 0.8295 0.6560 0.3858 0.2655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36788.39329628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41850155 PAW double counting = 35050.48358366 -34380.92756707 entropy T*S EENTRO = -0.01977672 eigenvalues EBANDS = -2571.65228932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22480376 eV energy without entropy = -444.20502704 energy(sigma->0) = -444.21821152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.1447642E-02 (-0.3215761E-04) number of electron 325.9999728 magnetization augmentation part 9.1389089 magnetization Broyden mixing: rms(total) = 0.90882E-02 rms(broyden)= 0.90868E-02 rms(prec ) = 0.10165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2546 3.1060 2.4399 2.4399 1.2103 1.2103 1.0415 1.0415 0.8310 0.8310 0.8510 0.6553 0.3858 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36788.73032976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42208115 PAW double counting = 35047.34571520 -34377.79139392 entropy T*S EENTRO = -0.01935613 eigenvalues EBANDS = -2571.31900836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22625141 eV energy without entropy = -444.20689528 energy(sigma->0) = -444.21979936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1914319E-02 (-0.3126088E-04) number of electron 325.9999728 magnetization augmentation part 9.1409901 magnetization Broyden mixing: rms(total) = 0.33662E-02 rms(broyden)= 0.33323E-02 rms(prec ) = 0.40295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2665 3.3994 2.4375 2.4375 1.3541 1.1511 1.1511 0.9917 0.9917 0.8951 0.8082 0.8082 0.6546 0.3858 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36789.22772114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43375127 PAW double counting = 35057.11051917 -34387.55883347 entropy T*S EENTRO = -0.01895686 eigenvalues EBANDS = -2570.83296511 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22816573 eV energy without entropy = -444.20920887 energy(sigma->0) = -444.22184677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1121160E-02 (-0.1439638E-04) number of electron 325.9999728 magnetization augmentation part 9.1426105 magnetization Broyden mixing: rms(total) = 0.19859E-02 rms(broyden)= 0.19616E-02 rms(prec ) = 0.24821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3055 3.1605 2.8019 2.6423 1.2463 1.2463 1.4542 1.1860 1.0096 1.0096 0.8339 0.8339 0.8515 0.6556 0.3858 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36789.30879932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42758595 PAW double counting = 35053.06710231 -34383.51219617 entropy T*S EENTRO = -0.01883104 eigenvalues EBANDS = -2570.75018902 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.22928689 eV energy without entropy = -444.21045584 energy(sigma->0) = -444.22300987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.7877036E-03 (-0.1311171E-04) number of electron 325.9999728 magnetization augmentation part 9.1425899 magnetization Broyden mixing: rms(total) = 0.16770E-02 rms(broyden)= 0.16732E-02 rms(prec ) = 0.19143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 4.6816 2.6661 2.6661 1.5827 1.1791 1.1791 1.0644 1.0644 1.1205 1.1205 0.8312 0.8312 0.8462 0.6555 0.3858 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36789.44532880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42622789 PAW double counting = 35058.40694561 -34388.85301376 entropy T*S EENTRO = -0.01894058 eigenvalues EBANDS = -2570.61200535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23007459 eV energy without entropy = -444.21113401 energy(sigma->0) = -444.22376106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1576 total energy-change (2. order) :-0.3960157E-03 (-0.4597088E-05) number of electron 325.9999728 magnetization augmentation part 9.1429042 magnetization Broyden mixing: rms(total) = 0.12334E-02 rms(broyden)= 0.12293E-02 rms(prec ) = 0.13759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4758 5.6214 3.0840 2.5799 2.0564 1.1287 1.1287 1.3269 1.3269 1.0356 1.0356 0.8910 0.8910 0.8381 0.8381 0.6553 0.3858 0.2656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36789.64933831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43060874 PAW double counting = 35060.21094277 -34390.65721598 entropy T*S EENTRO = -0.01886286 eigenvalues EBANDS = -2570.41264538 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23047061 eV energy without entropy = -444.21160774 energy(sigma->0) = -444.22418298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) :-0.1816227E-03 (-0.5261961E-05) number of electron 325.9999728 magnetization augmentation part 9.1428436 magnetization Broyden mixing: rms(total) = 0.19093E-02 rms(broyden)= 0.19065E-02 rms(prec ) = 0.20924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 6.2333 2.9946 2.4983 2.0574 1.0741 1.0741 1.2247 1.2247 0.2656 0.3858 1.0096 1.0096 0.9594 0.9594 0.6557 0.8090 0.8090 0.7760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36789.73495830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.43051125 PAW double counting = 35060.79183281 -34391.23782612 entropy T*S EENTRO = -0.01880907 eigenvalues EBANDS = -2570.32744322 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23065223 eV energy without entropy = -444.21184316 energy(sigma->0) = -444.22438254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.7720872E-05 (-0.5777298E-06) number of electron 325.9999728 magnetization augmentation part 9.1428436 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.98416620 -Hartree energ DENC = -36789.72108034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.42946229 PAW double counting = 35059.73353256 -34390.17925159 entropy T*S EENTRO = -0.01881100 eigenvalues EBANDS = -2570.34055227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.23065995 eV energy without entropy = -444.21184895 energy(sigma->0) = -444.22438961 -------------------------------------------------------------------------------------------------------- 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 -89.5783 2 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----------------------------------------------------------------------------------------------- -.688E+02 0.114E+02 0.438E+01 0.284E-13 -.136E-11 -.227E-12 0.688E+02 -.112E+02 -.440E+01 0.437E-02 -.214E+00 0.105E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50057 7.77342 0.68470 -0.002862 0.013092 0.011751 6.50305 9.75459 4.82244 -0.012598 0.026493 -0.034206 0.75197 7.77206 2.09217 0.008582 0.012257 -0.002355 0.75380 9.70497 3.44345 -0.006351 -0.003633 0.046445 6.54928 13.70404 4.72441 0.006730 -0.288577 -0.174513 0.78917 13.61111 3.33862 -0.019646 -0.078401 0.045299 6.51707 11.61820 0.69796 0.002211 -0.065187 0.050608 6.47329 5.80296 4.79104 0.004139 0.009226 -0.019133 0.76344 11.61283 2.09434 -0.028384 -0.039475 -0.049051 0.72555 5.78444 3.40387 0.001591 0.011244 0.026953 2.57494 16.61383 5.70485 -0.023242 -0.107199 -0.347675 6.50261 7.78913 6.11703 0.004349 0.000172 0.022359 6.50672 9.71256 10.17818 0.018084 0.027809 -0.035583 0.75631 7.79846 7.51644 0.002170 0.004986 -0.011768 0.76169 9.77889 8.80057 -0.013821 -0.025941 0.028284 6.51885 13.61135 10.28052 0.017991 -0.056202 -0.093872 0.77317 13.72936 8.90961 -0.115297 -1.557681 0.916920 6.51481 11.75348 6.10268 0.003096 -0.019562 -0.048908 6.47382 5.78323 10.21591 0.002877 0.011228 -0.025023 0.75762 11.77714 7.51397 -0.010053 0.001465 0.035772 0.72721 5.80368 8.83188 0.001756 0.019701 0.013057 2.66754 7.77309 0.68502 0.000816 -0.006577 0.011006 2.66949 9.75861 4.82244 0.016189 -0.051890 -0.066452 4.58375 7.77112 2.09033 -0.000234 0.020539 -0.001190 4.58763 9.70265 3.44296 0.005038 0.031708 0.031652 2.72012 13.63657 4.67859 -0.014538 0.111106 0.074406 4.64799 13.61562 3.33434 -0.001379 -0.021396 0.074522 2.67884 11.60600 0.71517 0.017416 -0.053009 0.077775 2.64210 5.80027 4.79022 0.002470 0.013897 -0.017088 4.60380 11.61601 2.09297 0.032982 -0.046383 -0.072311 4.55774 5.78595 3.40351 -0.005072 0.010027 0.026514 2.67067 7.78936 6.11407 -0.000765 -0.011967 0.021279 2.67514 9.71221 10.18209 -0.007331 0.005581 -0.036691 4.58614 7.79494 7.51590 -0.004995 -0.018926 -0.026982 4.58965 9.76827 8.80102 0.011468 -0.037269 0.049765 2.66415 13.58956 10.30898 0.008923 -0.105543 -0.121162 4.57354 13.63962 8.94614 0.062411 -0.291664 0.153482 2.67274 11.74381 6.10985 -0.008699 -0.074780 -0.022285 2.64242 5.78259 10.21687 0.000515 0.011222 -0.024617 4.59387 11.74616 7.49822 0.011778 0.022985 0.060937 4.55812 5.80307 8.83103 -0.005030 0.005861 0.022611 4.59898 16.64703 8.05470 -0.249884 0.034458 0.071155 2.73959 14.99251 5.63188 -0.041972 0.198061 0.006032 0.85376 14.93586 2.30295 0.011932 0.035467 -0.029872 2.55896 4.50187 5.86585 0.003845 0.001284 0.011604 0.64112 4.47549 2.34113 0.003062 -0.003921 -0.009744 2.77409 14.90902 0.50226 0.035135 0.094014 0.064435 0.96078 15.11263 8.11586 -1.950192 2.964625 -1.032975 2.55776 4.47581 0.44451 0.003369 -0.007580 0.012362 0.64330 4.51401 7.74601 0.005803 -0.004073 -0.010640 6.50145 15.05799 5.66069 0.139955 0.394139 0.174644 4.70264 14.93398 2.29325 0.032341 0.025082 -0.012460 6.38929 4.50668 5.86868 0.003083 -0.007308 0.010237 4.47416 4.47722 2.34096 0.001168 -0.013429 -0.012073 6.60010 14.93227 0.48115 0.048050 0.081236 0.029612 4.55666 15.02384 8.06500 -0.040769 0.286815 -0.151142 6.39016 4.47700 0.44403 0.000407 -0.007436 0.011708 4.47400 4.51170 7.74760 0.004585 -0.007547 -0.010930 0.09076 15.02025 1.64805 -0.026201 0.031773 -0.017850 7.14992 4.42465 6.52103 0.001061 -0.001703 0.000439 1.39956 4.38911 1.68862 0.001675 -0.002710 -0.000914 2.01014 15.02789 1.14801 -0.041027 0.026750 0.044265 0.14853 15.75797 8.00497 1.884514 -1.394862 0.192159 7.14819 4.39130 1.09732 0.000435 -0.002953 0.000839 1.40461 4.42832 7.09474 -0.001982 -0.000772 0.003110 7.21687 15.73360 5.62361 -0.165939 -0.109690 -0.023260 3.93029 15.02622 1.64959 -0.023263 0.019436 -0.015978 3.31898 4.41897 6.51867 -0.001148 0.001724 -0.000841 5.23219 4.39119 1.68812 0.003223 -0.003992 -0.003055 5.83856 15.03771 1.13699 -0.035765 0.001888 0.009738 3.31587 4.39008 1.09749 0.002334 -0.002646 0.001914 5.23506 4.42776 7.09593 0.000672 -0.001928 -0.000325 3.47819 18.32384 6.94295 -0.012637 -0.156813 0.065048 3.51144 17.27648 6.93357 -0.017398 0.236210 -0.117577 6.12711 17.06971 7.81871 0.379966 -0.013242 -0.138436 2.87011 17.23696 4.25857 0.097185 -0.097169 0.170310 4.30385 17.23895 9.50611 -0.072419 -0.071189 0.145897 0.99565 16.94400 5.87475 -0.002590 -0.106363 0.062781 3.38279 20.06058 7.08240 -0.045789 0.043299 0.052021 4.39424 19.82086 5.82368 0.101891 0.131723 -0.122773 ----------------------------------------------------------------------------------- total drift: 0.020712 -0.007602 -0.013594 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2306599492 eV energy without entropy= -444.2118489455 energy(sigma->0) = -444.22438961 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.724 0.923 0.060 1.707 3 0.724 0.925 0.057 1.706 4 0.723 0.930 0.062 1.715 5 0.704 0.930 0.168 1.802 6 0.709 0.932 0.152 1.793 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.940 0.059 1.725 10 0.706 0.917 0.148 1.771 11 0.628 0.951 0.479 2.057 12 0.725 0.926 0.057 1.708 13 0.723 0.929 0.062 1.714 14 0.725 0.924 0.057 1.706 15 0.724 0.920 0.060 1.704 16 0.710 0.929 0.152 1.791 17 0.707 0.948 0.187 1.842 18 0.725 0.920 0.056 1.701 19 0.706 0.918 0.149 1.772 20 0.726 0.918 0.055 1.699 21 0.706 0.915 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.060 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.928 0.061 1.713 26 0.705 0.920 0.164 1.789 27 0.709 0.930 0.153 1.792 28 0.725 0.943 0.060 1.728 29 0.706 0.915 0.148 1.769 30 0.725 0.938 0.059 1.722 31 0.706 0.917 0.148 1.772 32 0.725 0.926 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.936 0.154 1.801 37 0.705 0.925 0.171 1.801 38 0.724 0.925 0.057 1.706 39 0.706 0.918 0.149 1.772 40 0.724 0.922 0.056 1.703 41 0.706 0.916 0.148 1.770 42 0.629 0.965 0.495 2.089 43 1.236 2.972 0.005 4.213 44 1.247 2.935 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.188 47 1.247 2.938 0.009 4.195 48 1.248 2.926 0.009 4.184 49 1.247 2.932 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.244 2.944 0.010 4.198 52 1.247 2.936 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.235 2.983 0.005 4.224 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.138 0.006 0.000 0.144 63 0.130 0.004 0.000 0.134 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.137 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.143 0.004 0.000 0.148 74 0.960 2.266 0.008 3.234 75 1.472 3.757 0.005 5.234 76 1.474 3.748 0.006 5.228 77 1.474 3.752 0.006 5.232 78 1.471 3.755 0.005 5.231 79 1.503 3.558 0.004 5.065 80 1.505 3.548 0.004 5.056 -------------------------------------------------- tot 61.81 110.45 5.05 177.31 total amount of memory used by VASP MPI-rank0 810208. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9193. 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): 706.340 User time (sec): 704.828 System time (sec): 1.512 Elapsed time (sec): 706.408 Maximum memory used (kb): 1581688. Average memory used (kb): N/A Minor page faults: 149907 Major page faults: 0 Voluntary context switches: 7430