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 22:44:18 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 0.064- 13 2.37 3 2.37 24 2.37 19 2.39 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.36 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.098 0.384 0.318- 9 2.34 2 2.35 23 2.35 3 2.36 5 0.855 0.540 0.437- 51 1.68 27 2.35 6 2.35 18 2.38 6 0.101 0.537 0.307- 44 1.69 26 2.35 9 2.35 5 2.35 7 0.850 0.459 0.063- 13 2.34 30 2.35 9 2.35 16 2.37 8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.098 0.459 0.191- 4 2.34 6 2.35 28 2.35 7 2.35 10 0.095 0.229 0.314- 46 1.69 29 2.36 8 2.36 3 2.38 11 0.331 0.656 0.516- 76 1.58 78 1.60 43 1.61 74 1.76 12 0.849 0.308 0.565- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.35 1 2.37 14 0.099 0.309 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.35 33 2.35 14 2.36 20 2.38 16 0.852 0.538 0.947- 55 1.69 17 2.35 37 2.35 7 2.37 17 0.106 0.541 0.826- 48 1.67 36 2.34 16 2.35 20 2.40 18 0.850 0.464 0.564- 20 2.36 40 2.37 2 2.37 5 2.38 19 0.845 0.229 0.942- 57 1.69 41 2.36 21 2.36 1 2.39 20 0.099 0.465 0.693- 18 2.36 38 2.36 15 2.38 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 0.307 0.064- 33 2.36 3 2.37 24 2.37 39 2.38 23 0.349 0.385 0.443- 4 2.35 25 2.35 32 2.36 38 2.37 24 0.599 0.308 0.193- 25 2.36 22 2.37 1 2.37 31 2.39 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.353 0.537 0.431- 43 1.68 6 2.35 27 2.35 38 2.38 27 0.607 0.538 0.309- 52 1.69 5 2.35 26 2.35 30 2.36 28 0.351 0.458 0.068- 33 2.34 36 2.35 30 2.35 9 2.35 29 0.345 0.230 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.603 0.459 0.192- 25 2.34 28 2.35 7 2.35 27 2.36 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 35 2.35 15 2.35 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.813- 13 2.35 33 2.35 34 2.36 40 2.38 36 0.353 0.536 0.952- 47 1.69 17 2.34 37 2.34 28 2.35 37 0.599 0.539 0.824- 56 1.69 36 2.34 16 2.35 40 2.38 38 0.349 0.463 0.565- 40 2.36 20 2.36 23 2.37 26 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.692- 38 2.36 18 2.37 35 2.38 37 2.38 41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.607 0.659 0.736- 77 1.59 75 1.59 56 1.61 74 1.76 43 0.347 0.592 0.516- 11 1.61 26 1.68 44 0.111 0.590 0.213- 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 0.047- 62 1.01 36 1.69 48 0.134 0.600 0.757- 63 0.97 17 1.67 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.085 0.179 0.715- 65 1.00 21 1.69 51 0.851 0.593 0.528- 66 0.97 5 1.68 52 0.613 0.591 0.214- 67 1.01 27 1.69 53 0.834 0.178 0.541- 60 1.00 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.860 0.591 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.742- 42 1.61 37 1.69 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.00 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.032 0.620 0.732- 48 0.97 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.655- 50 1.00 66 0.937 0.621 0.516- 51 0.97 67 0.513 0.593 0.153- 52 1.01 68 0.433 0.175 0.601- 45 1.00 69 0.683 0.174 0.156- 54 1.00 70 0.761 0.594 0.105- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.684 0.175 0.655- 58 1.01 73 0.416 0.756 0.667- 79 0.96 74 0.486 0.686 0.613- 80 1.47 11 1.76 42 1.76 75 0.804 0.677 0.718- 42 1.59 76 0.348 0.680 0.383- 11 1.58 77 0.539 0.685 0.860- 42 1.59 78 0.138 0.671 0.562- 11 1.60 79 0.411 0.793 0.685- 73 0.96 80 0.614 0.712 0.533- 74 1.47 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) 0.848793860 0.307565810 0.063511470 0.849305820 0.385174820 0.444236040 0.098751190 0.307363740 0.192656870 0.098493380 0.383603530 0.318116530 0.854986310 0.540031740 0.436585320 0.101486610 0.536848440 0.307411500 0.849977970 0.459335160 0.063346540 0.845179520 0.229622150 0.442001550 0.098255810 0.458509270 0.191046740 0.095043420 0.228909280 0.314189690 0.330616060 0.655675480 0.516497390 0.849261260 0.307895520 0.565175210 0.849559140 0.384043940 0.938223580 0.099321900 0.308735170 0.693459060 0.099546290 0.386806540 0.812830300 0.851764670 0.538425220 0.947050440 0.105558180 0.541357250 0.826113570 0.850322690 0.463560300 0.563965260 0.845145040 0.228896490 0.942446430 0.098939400 0.465425380 0.693098700 0.095365340 0.229882200 0.815014330 0.348796000 0.307426650 0.063529890 0.348947560 0.385157930 0.443330250 0.598795220 0.307631310 0.192865520 0.599839090 0.383911390 0.318470320 0.353018770 0.537021510 0.430684730 0.607069220 0.537751080 0.308827110 0.351250300 0.458015590 0.068206130 0.345032970 0.229583790 0.441849840 0.602817650 0.458952260 0.192033240 0.595096260 0.229089060 0.314289590 0.348694440 0.307914150 0.564548580 0.349269450 0.383925430 0.938781700 0.598676890 0.308307650 0.692840180 0.599274940 0.386108930 0.813071170 0.352852900 0.536324140 0.952459630 0.598946170 0.539230030 0.824180360 0.348565500 0.462828870 0.564999310 0.345182290 0.228832440 0.942605000 0.599753240 0.464212650 0.691598740 0.595035640 0.229639780 0.814930850 0.606985670 0.658772290 0.736437160 0.346860760 0.592485980 0.516059570 0.110540130 0.590014480 0.213054250 0.334462350 0.178141300 0.540858450 0.084197390 0.177095780 0.216173660 0.363896050 0.589203730 0.047104920 0.133655930 0.599540580 0.757265570 0.334338270 0.177139950 0.040912180 0.084590800 0.178887620 0.714717400 0.851340260 0.593316300 0.528380160 0.612894740 0.590569850 0.213781600 0.834361940 0.178216810 0.541130720 0.584455900 0.177310410 0.216163140 0.860233870 0.590621150 0.043926830 0.590694520 0.595586740 0.741622440 0.834334520 0.177190490 0.040753060 0.584450070 0.178564880 0.714882320 0.011972060 0.593297350 0.151744890 0.933333440 0.175129940 0.601521390 0.182933470 0.173729420 0.155805650 0.263225270 0.593672440 0.106056110 0.032413990 0.620011480 0.731907200 0.933060910 0.173827960 0.101146260 0.183697600 0.175491260 0.654507200 0.937389030 0.621052980 0.515824790 0.513092760 0.593419720 0.152894000 0.433438630 0.174898220 0.601160150 0.683169150 0.173983900 0.155765740 0.761453870 0.593895720 0.105189260 0.433068110 0.173860130 0.101314970 0.683529190 0.175308760 0.654597080 0.416269940 0.756316180 0.667309170 0.485960170 0.685703370 0.613302060 0.804261090 0.676841300 0.717639120 0.347819140 0.680286250 0.382698240 0.538583820 0.685328800 0.860139570 0.138216610 0.671166290 0.561760640 0.410522380 0.793367020 0.684877900 0.613750330 0.711655360 0.532787820 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) 0.84879386 0.30756581 0.06351147 0.84930582 0.38517482 0.44423604 0.09875119 0.30736374 0.19265687 0.09849338 0.38360353 0.31811653 0.85498631 0.54003174 0.43658532 0.10148661 0.53684844 0.30741150 0.84997797 0.45933516 0.06334654 0.84517952 0.22962215 0.44200155 0.09825581 0.45850927 0.19104674 0.09504342 0.22890928 0.31418969 0.33061606 0.65567548 0.51649739 0.84926126 0.30789552 0.56517521 0.84955914 0.38404394 0.93822358 0.09932190 0.30873517 0.69345906 0.09954629 0.38680654 0.81283030 0.85176467 0.53842522 0.94705044 0.10555818 0.54135725 0.82611357 0.85032269 0.46356030 0.56396526 0.84514504 0.22889649 0.94244643 0.09893940 0.46542538 0.69309870 0.09536534 0.22988220 0.81501433 0.34879600 0.30742665 0.06352989 0.34894756 0.38515793 0.44333025 0.59879522 0.30763131 0.19286552 0.59983909 0.38391139 0.31847032 0.35301877 0.53702151 0.43068473 0.60706922 0.53775108 0.30882711 0.35125030 0.45801559 0.06820613 0.34503297 0.22958379 0.44184984 0.60281765 0.45895226 0.19203324 0.59509626 0.22908906 0.31428959 0.34869444 0.30791415 0.56454858 0.34926945 0.38392543 0.93878170 0.59867689 0.30830765 0.69284018 0.59927494 0.38610893 0.81307117 0.35285290 0.53632414 0.95245963 0.59894617 0.53923003 0.82418036 0.34856550 0.46282887 0.56499931 0.34518229 0.22883244 0.94260500 0.59975324 0.46421265 0.69159874 0.59503564 0.22963978 0.81493085 0.60698567 0.65877229 0.73643716 0.34686076 0.59248598 0.51605957 0.11054013 0.59001448 0.21305425 0.33446235 0.17814130 0.54085845 0.08419739 0.17709578 0.21617366 0.36389605 0.58920373 0.04710492 0.13365593 0.59954058 0.75726557 0.33433827 0.17713995 0.04091218 0.08459080 0.17888762 0.71471740 0.85134026 0.59331630 0.52838016 0.61289474 0.59056985 0.21378160 0.83436194 0.17821681 0.54113072 0.58445590 0.17731041 0.21616314 0.86023387 0.59062115 0.04392683 0.59069452 0.59558674 0.74162244 0.83433452 0.17719049 0.04075306 0.58445007 0.17856488 0.71488232 0.01197206 0.59329735 0.15174489 0.93333344 0.17512994 0.60152139 0.18293347 0.17372942 0.15580565 0.26322527 0.59367244 0.10605611 0.03241399 0.62001148 0.73190720 0.93306091 0.17382796 0.10114626 0.18369760 0.17549126 0.65450720 0.93738903 0.62105298 0.51582479 0.51309276 0.59341972 0.15289400 0.43343863 0.17489822 0.60116015 0.68316915 0.17398390 0.15576574 0.76145387 0.59389572 0.10518926 0.43306811 0.17386013 0.10131497 0.68352919 0.17530876 0.65459708 0.41626994 0.75631618 0.66730917 0.48596017 0.68570337 0.61330206 0.80426109 0.67684130 0.71763912 0.34781914 0.68028625 0.38269824 0.53858382 0.68532880 0.86013957 0.13821661 0.67116629 0.56176064 0.41052238 0.79336702 0.68487790 0.61375033 0.71165536 0.53278782 position of ions in cartesian coordinates (Angst): 6.50439223 7.78947322 0.68829031 6.50831543 9.75501453 4.81430147 0.75674024 7.78435555 2.08787259 0.75476462 9.71521972 3.44751155 6.55184559 13.67695185 4.73138863 0.77770204 13.59633096 3.33149835 6.51346618 11.63321413 0.68650292 6.47669518 5.81545650 4.79008572 0.75294410 11.61229747 2.07042319 0.72832723 5.79740221 3.40495536 2.53354393 16.60576834 5.59741650 6.50797396 7.79782352 6.12495070 6.51025665 9.72637363 10.16777287 0.76111365 7.81908866 7.51519613 0.76283317 9.79633979 8.80885330 6.52715784 13.63626481 10.26343185 0.80890289 13.71052198 8.95280755 6.51610781 11.74022087 6.11183815 6.47643096 5.79707829 10.21353700 0.75818252 11.78745626 7.51129082 0.73079414 5.82204257 8.83252220 2.67285863 7.78594882 0.68848994 2.67402005 9.75458677 4.80448519 4.58862765 7.79113208 2.09013379 4.59662693 9.72301665 3.45134566 2.70521814 13.60071417 4.66744240 4.65203214 13.61919140 3.34683969 2.69166617 11.59979444 0.73916756 2.64402215 5.81448498 4.78844160 4.61945193 11.62351673 2.08111415 4.56028215 5.80195535 3.40603800 2.67208036 7.79829535 6.11815974 2.67648672 9.72337223 10.17382137 4.58772088 7.80826121 7.50848917 4.59230379 9.77867198 8.81146367 2.70394706 13.58305243 10.32205265 4.58978440 13.65664759 8.93185685 2.67109228 11.72169653 6.12304442 2.64516641 5.79545614 10.21525546 4.59596905 11.75674242 7.49503536 4.55981761 5.81590300 8.83161750 4.65139189 16.68419877 7.98096098 2.65802869 15.00541843 5.59267174 0.84708007 14.94282472 2.30892430 2.56301843 4.51164219 5.86142365 0.64521302 4.48516314 2.34273016 2.78857182 14.92229151 0.51048827 1.02421876 15.18408464 8.20668387 2.56206760 4.48628180 0.44337593 0.64822776 4.53054364 7.74557829 6.52390555 15.02644728 5.72619317 4.69667368 14.95689014 2.31680678 6.39379898 4.51355457 5.86437431 4.47874401 4.49059891 2.34261615 6.59205817 14.95818937 0.47604648 4.52655118 15.08394889 8.03715520 6.39358886 4.48756179 0.44165151 4.47869933 4.52236986 7.74736557 0.09174309 15.02596735 1.64449883 7.15222748 4.43537589 6.51884370 1.40183747 4.39990604 1.68850634 2.01712157 15.03546695 1.14935764 0.24839165 15.70253474 7.93186862 7.15013906 4.40240168 1.09614832 1.40769308 4.44452675 7.09306470 7.18330588 15.72891198 5.59012736 3.93188113 15.02906651 1.65695203 3.32148357 4.42950730 6.51492885 5.23519351 4.40635105 1.68807382 5.83509715 15.04112178 1.13996336 3.31864423 4.40321642 1.09797667 5.23795254 4.43990472 7.09403875 3.18991818 19.15461484 7.23180298 3.72396138 17.36626069 6.64651388 6.16313316 17.14181813 7.77724173 2.66537285 17.22906562 4.14740033 4.12722167 17.35677425 9.32155616 1.05916770 16.99809169 6.08794611 3.14587405 20.09297182 7.42219987 4.70323015 18.02352598 5.77396013 -------------------------------------------------------------------------------------------------------- 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 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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 2346 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) : 0.2092562E+04 (-0.1161407E+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 = 23151.27454288 -Hartree energ DENC = -37326.42163402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32097905 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01628549 eigenvalues EBANDS = -542.68336449 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2092.56159082 eV energy without entropy = 2092.57787631 energy(sigma->0) = 2092.56701932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.2233046E+04 (-0.2143946E+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 = 23151.27454288 -Hartree energ DENC = -37326.42163402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32097905 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00502186 eigenvalues EBANDS = -2775.75074668 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.48448402 eV energy without entropy = -140.48950588 energy(sigma->0) = -140.48615797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3219346E+03 (-0.3186558E+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 = 23151.27454288 -Hartree energ DENC = -37326.42163402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32097905 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00319950 eigenvalues EBANDS = -3097.68353535 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.41909505 eV energy without entropy = -462.42229456 energy(sigma->0) = -462.42016155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1257014E+02 (-0.1250408E+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 = 23151.27454288 -Hartree energ DENC = -37326.42163402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32097905 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00348178 eigenvalues EBANDS = -3110.25395333 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.98923076 eV energy without entropy = -474.99271254 energy(sigma->0) = -474.99039135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4828115E+00 (-0.4823304E+00) number of electron 326.0000016 magnetization augmentation part 11.8296275 magnetization Broyden mixing: rms(total) = 0.42212E+01 rms(broyden)= 0.42172E+01 rms(prec ) = 0.43753E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37326.42163402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32097905 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00349443 eigenvalues EBANDS = -3110.73677749 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.47204226 eV energy without entropy = -475.47553670 energy(sigma->0) = -475.47320708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.2933179E+02 (-0.1261118E+02) number of electron 326.0000003 magnetization augmentation part 9.4962524 magnetization Broyden mixing: rms(total) = 0.24899E+01 rms(broyden)= 0.24890E+01 rms(prec ) = 0.25165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0703 1.0703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37720.66013531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.22091115 PAW double counting = 19920.42606832 -19250.98331776 entropy T*S EENTRO = 0.00392650 eigenvalues EBANDS = -2706.30412549 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.14025550 eV energy without entropy = -446.14418199 energy(sigma->0) = -446.14156433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1422637E+00 (-0.1567048E+01) number of electron 326.0000000 magnetization augmentation part 8.9381621 magnetization Broyden mixing: rms(total) = 0.10513E+01 rms(broyden)= 0.10511E+01 rms(prec ) = 0.10762E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1971 1.1971 1.1971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37789.51413136 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.09060696 PAW double counting = 28315.34134195 -27645.97664248 entropy T*S EENTRO = 0.00333579 eigenvalues EBANDS = -2643.38344714 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.28251919 eV energy without entropy = -446.28585499 energy(sigma->0) = -446.28363112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4989444E+00 (-0.1823715E+00) number of electron 326.0000002 magnetization augmentation part 9.1583498 magnetization Broyden mixing: rms(total) = 0.44928E+00 rms(broyden)= 0.44923E+00 rms(prec ) = 0.46259E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4737 1.0398 1.0398 2.3413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37805.27162551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.05033796 PAW double counting = 31684.82073310 -31015.22754343 entropy T*S EENTRO = 0.00319193 eigenvalues EBANDS = -2629.31508594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.78357480 eV energy without entropy = -445.78676673 energy(sigma->0) = -445.78463877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4654046E-01 (-0.5172914E-01) number of electron 326.0000002 magnetization augmentation part 9.2156987 magnetization Broyden mixing: rms(total) = 0.84647E-01 rms(broyden)= 0.84617E-01 rms(prec ) = 0.89819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.5019 1.0957 1.0957 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37853.07721976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20489962 PAW double counting = 34738.79283262 -34069.41398178 entropy T*S EENTRO = 0.00321634 eigenvalues EBANDS = -2585.40319845 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.73703434 eV energy without entropy = -445.74025068 energy(sigma->0) = -445.73810645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.9144711E-02 (-0.1281849E-01) number of electron 326.0000001 magnetization augmentation part 9.1719422 magnetization Broyden mixing: rms(total) = 0.50058E-01 rms(broyden)= 0.50016E-01 rms(prec ) = 0.53569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.3892 1.7905 0.9920 1.0776 1.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37864.37403270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.96602027 PAW double counting = 35122.77856701 -34453.35191351 entropy T*S EENTRO = 0.00320784 eigenvalues EBANDS = -2574.92444504 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.74617905 eV energy without entropy = -445.74938689 energy(sigma->0) = -445.74724833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.3959548E-02 (-0.1983094E-02) number of electron 326.0000001 magnetization augmentation part 9.1869083 magnetization Broyden mixing: rms(total) = 0.17889E-01 rms(broyden)= 0.17874E-01 rms(prec ) = 0.21380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4623 2.5469 1.9718 1.1750 0.9737 1.0533 1.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37863.45821684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82751897 PAW double counting = 34964.85245542 -34295.30093688 entropy T*S EENTRO = 0.00319342 eigenvalues EBANDS = -2575.83056979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75013860 eV energy without entropy = -445.75333202 energy(sigma->0) = -445.75120307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.2425967E-02 (-0.6016253E-03) number of electron 326.0000001 magnetization augmentation part 9.1896822 magnetization Broyden mixing: rms(total) = 0.10921E-01 rms(broyden)= 0.10917E-01 rms(prec ) = 0.13884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4993 2.7715 2.4464 0.9400 1.1137 1.1137 1.0551 1.0551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37866.55037035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00620518 PAW double counting = 34969.22055597 -34299.67078612 entropy T*S EENTRO = 0.00319216 eigenvalues EBANDS = -2572.91777849 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75256457 eV energy without entropy = -445.75575672 energy(sigma->0) = -445.75362862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2222461E-02 (-0.2856547E-03) number of electron 326.0000001 magnetization augmentation part 9.1837690 magnetization Broyden mixing: rms(total) = 0.63501E-02 rms(broyden)= 0.63436E-02 rms(prec ) = 0.85735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 2.6804 2.3046 1.0996 1.0290 1.1053 1.1053 1.0133 1.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37868.63086949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10212667 PAW double counting = 34951.36342366 -34281.80661391 entropy T*S EENTRO = 0.00318810 eigenvalues EBANDS = -2570.94245916 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75478703 eV energy without entropy = -445.75797512 energy(sigma->0) = -445.75584973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.8623631E-03 (-0.4889234E-04) number of electron 326.0000001 magnetization augmentation part 9.1861853 magnetization Broyden mixing: rms(total) = 0.44981E-02 rms(broyden)= 0.44962E-02 rms(prec ) = 0.68135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 2.8059 2.2719 1.5621 1.1130 1.1130 1.0094 1.0094 0.9771 0.8030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37868.55603667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09514599 PAW double counting = 34945.11256819 -34275.55845347 entropy T*S EENTRO = 0.00318821 eigenvalues EBANDS = -2571.00847873 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75564939 eV energy without entropy = -445.75883760 energy(sigma->0) = -445.75671213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1895500E-02 (-0.3753566E-04) number of electron 326.0000001 magnetization augmentation part 9.1857222 magnetization Broyden mixing: rms(total) = 0.28686E-02 rms(broyden)= 0.28669E-02 rms(prec ) = 0.46112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 3.3696 2.3405 2.3405 1.0189 1.0189 1.0733 1.0733 1.1240 0.8924 0.7615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37869.25297196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12665551 PAW double counting = 34936.42379383 -34266.87960621 entropy T*S EENTRO = 0.00318781 eigenvalues EBANDS = -2570.33502095 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75754489 eV energy without entropy = -445.76073270 energy(sigma->0) = -445.75860749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2216295E-02 (-0.3533810E-04) number of electron 326.0000001 magnetization augmentation part 9.1864491 magnetization Broyden mixing: rms(total) = 0.24748E-02 rms(broyden)= 0.24737E-02 rms(prec ) = 0.31955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 3.8973 2.5963 2.3825 1.0034 1.0034 1.0532 1.0532 1.0955 1.0955 0.9663 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37869.58143478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13445081 PAW double counting = 34926.28086950 -34256.73903606 entropy T*S EENTRO = 0.00318679 eigenvalues EBANDS = -2570.01421453 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75976119 eV energy without entropy = -445.76294797 energy(sigma->0) = -445.76082345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1133191E-02 (-0.2817899E-04) number of electron 326.0000001 magnetization augmentation part 9.1882371 magnetization Broyden mixing: rms(total) = 0.20001E-02 rms(broyden)= 0.19985E-02 rms(prec ) = 0.23379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 4.2960 2.6159 2.3612 1.2157 1.2157 1.0515 1.0515 1.1646 0.9850 0.9850 0.8830 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37869.43479876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12683303 PAW double counting = 34929.20438943 -34259.65964005 entropy T*S EENTRO = 0.00318671 eigenvalues EBANDS = -2570.15728182 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76089438 eV energy without entropy = -445.76408108 energy(sigma->0) = -445.76195661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.4497312E-03 (-0.9017826E-05) number of electron 326.0000001 magnetization augmentation part 9.1878430 magnetization Broyden mixing: rms(total) = 0.15760E-02 rms(broyden)= 0.15746E-02 rms(prec ) = 0.17893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6149 4.9934 2.7214 2.2668 1.8735 1.0298 1.0298 1.0034 1.0034 1.1415 1.0556 1.0556 0.9101 0.9101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37869.35582054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12843162 PAW double counting = 34938.05855902 -34268.51282990 entropy T*S EENTRO = 0.00318667 eigenvalues EBANDS = -2570.23928807 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76134411 eV energy without entropy = -445.76453077 energy(sigma->0) = -445.76240633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2261386E-03 (-0.3076175E-05) number of electron 326.0000001 magnetization augmentation part 9.1875206 magnetization Broyden mixing: rms(total) = 0.98019E-03 rms(broyden)= 0.97990E-03 rms(prec ) = 0.11299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7114 6.2271 3.0166 2.3823 2.3823 1.0941 1.0941 1.0317 1.0317 0.9301 0.9301 0.9948 0.9948 0.9250 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37869.26004210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12728518 PAW double counting = 34940.97725619 -34271.43182579 entropy T*S EENTRO = 0.00318685 eigenvalues EBANDS = -2570.33384766 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76157025 eV energy without entropy = -445.76475709 energy(sigma->0) = -445.76263253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1656 total energy-change (2. order) :-0.1435174E-03 (-0.3607292E-05) number of electron 326.0000001 magnetization augmentation part 9.1874583 magnetization Broyden mixing: rms(total) = 0.62859E-03 rms(broyden)= 0.62765E-03 rms(prec ) = 0.70737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6684 6.4758 3.0219 2.3880 2.3880 1.0338 1.0338 0.9642 0.9642 1.0179 1.0179 1.0911 1.0911 0.9377 0.9377 0.6630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37869.10942331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12478676 PAW double counting = 34943.30836887 -34273.76256375 entropy T*S EENTRO = 0.00318704 eigenvalues EBANDS = -2570.48248646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76171376 eV energy without entropy = -445.76490080 energy(sigma->0) = -445.76277611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3369760E-04 (-0.8114692E-06) number of electron 326.0000001 magnetization augmentation part 9.1872105 magnetization Broyden mixing: rms(total) = 0.52386E-03 rms(broyden)= 0.52369E-03 rms(prec ) = 0.58580E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6730 6.7605 3.0853 2.3790 2.3790 1.3616 1.3616 1.0674 1.0674 1.0048 1.0048 0.9262 0.9262 0.9121 0.9121 0.8103 0.8103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37869.07093949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12535782 PAW double counting = 34942.93043347 -34273.38499124 entropy T*S EENTRO = 0.00318704 eigenvalues EBANDS = -2570.52121215 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76174746 eV energy without entropy = -445.76493450 energy(sigma->0) = -445.76280981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.3990630E-04 (-0.6661410E-06) number of electron 326.0000001 magnetization augmentation part 9.1872087 magnetization Broyden mixing: rms(total) = 0.38093E-03 rms(broyden)= 0.38074E-03 rms(prec ) = 0.43007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6705 7.1508 3.0422 2.4480 2.4480 1.0063 1.0063 0.9586 0.9586 1.3132 1.3132 1.0569 1.0569 1.1841 0.9370 0.9370 0.8552 0.7255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37868.99115029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12445141 PAW double counting = 34941.42492513 -34271.87902206 entropy T*S EENTRO = 0.00318702 eigenvalues EBANDS = -2570.60059567 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76178737 eV energy without entropy = -445.76497439 energy(sigma->0) = -445.76284971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.2334433E-04 (-0.2020639E-06) number of electron 326.0000001 magnetization augmentation part 9.1871821 magnetization Broyden mixing: rms(total) = 0.30705E-03 rms(broyden)= 0.30700E-03 rms(prec ) = 0.34560E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7243 7.3935 3.4065 2.5969 2.3171 2.3171 1.0448 1.0448 1.2137 1.2137 1.0155 1.0155 0.9331 0.9331 1.0559 1.0559 0.9062 0.9062 0.6684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37868.94240278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12441850 PAW double counting = 34940.28670584 -34270.74092297 entropy T*S EENTRO = 0.00318699 eigenvalues EBANDS = -2570.64921338 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76181071 eV energy without entropy = -445.76499771 energy(sigma->0) = -445.76287304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1136 total energy-change (2. order) :-0.2475174E-04 (-0.2597234E-06) number of electron 326.0000001 magnetization augmentation part 9.1872187 magnetization Broyden mixing: rms(total) = 0.13033E-03 rms(broyden)= 0.13017E-03 rms(prec ) = 0.15314E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7346 7.6824 3.7678 2.8186 2.3617 2.3617 1.0559 1.0559 1.2079 1.2079 0.9596 0.9596 0.9925 0.9925 1.0088 1.0088 1.0367 0.8786 0.8786 0.7214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37868.86170133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12369781 PAW double counting = 34939.37039676 -34269.82486841 entropy T*S EENTRO = 0.00318696 eigenvalues EBANDS = -2570.72896433 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76183546 eV energy without entropy = -445.76502243 energy(sigma->0) = -445.76289778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.9703828E-05 (-0.2167154E-06) number of electron 326.0000001 magnetization augmentation part 9.1872187 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23151.27454288 -Hartree energ DENC = -37868.82435583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.12343138 PAW double counting = 34939.24112388 -34269.69555002 entropy T*S EENTRO = 0.00318695 eigenvalues EBANDS = -2570.76609863 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.76184517 eV energy without entropy = -445.76503212 energy(sigma->0) = -445.76290749 -------------------------------------------------------------------------------------------------------- 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 -89.2782 2 -89.3196 3 -89.2732 4 -89.3027 5 -89.6063 6 -89.5639 7 -89.2005 8 -89.6336 9 -89.1931 10 -89.6273 11 -91.4119 12 -89.2414 13 -89.2889 14 -89.2553 15 -89.3354 16 -89.5875 17 -89.5648 18 -89.3164 19 -89.6294 20 -89.3227 21 -89.6365 22 -89.2713 23 -89.3433 24 -89.2743 25 -89.2960 26 -89.7743 27 -89.5505 28 -89.1643 29 -89.6338 30 -89.1844 31 -89.6271 32 -89.2506 33 -89.2942 34 -89.2558 35 -89.3427 36 -89.5151 37 -89.8286 38 -89.3490 39 -89.6222 40 -89.3766 41 -89.6370 42 -91.3194 43 -76.8925 44 -76.4906 45 -76.4458 46 -76.4498 47 -76.4405 48 -76.3816 49 -76.4483 50 -76.4487 51 -76.4427 52 -76.4310 53 -76.4413 54 -76.4495 55 -76.4879 56 -76.8975 57 -76.4540 58 -76.4447 59 -39.7276 60 -39.7640 61 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2.00000 86 -5.8768 2.00000 87 -5.8474 2.00000 88 -5.7483 2.00000 89 -5.6479 2.00000 90 -5.6145 2.00000 91 -5.4480 2.00000 92 -5.3475 2.00000 93 -5.3113 2.00000 94 -5.1911 2.00000 95 -5.1778 2.00000 96 -5.1117 2.00000 97 -5.0710 2.00000 98 -5.0379 2.00000 99 -4.9457 2.00000 100 -4.7902 2.00000 101 -4.7681 2.00000 102 -4.6924 2.00000 103 -4.5714 2.00000 104 -4.5083 2.00000 105 -4.4778 2.00000 106 -4.4708 2.00000 107 -4.4481 2.00000 108 -4.3421 2.00000 109 -4.2721 2.00000 110 -4.2406 2.00000 111 -4.2052 2.00000 112 -4.1787 2.00000 113 -4.1580 2.00000 114 -4.1352 2.00000 115 -4.1228 2.00000 116 -4.0558 2.00000 117 -4.0309 2.00000 118 -4.0167 2.00000 119 -3.9562 2.00000 120 -3.8749 2.00000 121 -3.8558 2.00000 122 -3.7112 2.00000 123 -3.6395 2.00000 124 -3.5901 2.00000 125 -3.5732 2.00000 126 -3.4103 2.00000 127 -3.3896 2.00000 128 -3.3621 2.00000 129 -3.2926 2.00000 130 -3.2361 2.00000 131 -3.2234 2.00000 132 -3.1886 2.00000 133 -3.1084 2.00000 134 -3.0676 2.00000 135 -3.0235 2.00000 136 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-.146E+02 0.245E-03 -.889E-03 0.182E-03 0.517E+02 -.802E+03 -.720E+02 -.541E+02 0.853E+03 0.823E+02 0.230E+01 -.514E+02 -.104E+02 0.176E-03 -.247E-03 -.854E-04 -.222E+03 -.890E+03 0.277E+03 0.250E+03 0.911E+03 -.302E+03 -.279E+02 -.212E+02 0.247E+02 -.238E-03 -.110E-02 0.268E-03 ----------------------------------------------------------------------------------------------- -.687E+02 0.462E+02 0.194E+02 -.256E-12 -.114E-11 0.000E+00 0.687E+02 -.462E+02 -.194E+02 0.604E-03 -.415E-02 0.932E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50439 7.78947 0.68829 -0.002443 0.011758 0.018252 6.50832 9.75501 4.81430 0.002350 -0.010500 -0.006701 0.75674 7.78436 2.08787 -0.001466 0.006812 -0.013974 0.75476 9.71522 3.44751 -0.012430 -0.006846 -0.000497 6.55185 13.67695 4.73139 -0.019867 -0.011457 -0.019515 0.77770 13.59633 3.33150 0.005431 -0.014896 -0.007938 6.51347 11.63321 0.68650 -0.004861 -0.042041 0.021660 6.47670 5.81546 4.79009 0.001971 -0.001913 0.004635 0.75294 11.61230 2.07042 0.015393 -0.026186 -0.028608 0.72833 5.79740 3.40496 -0.000491 0.004603 -0.006191 2.53354 16.60577 5.59742 0.062466 -0.104931 -0.104143 6.50797 7.79782 6.12495 -0.001484 -0.003359 0.010718 6.51026 9.72637 10.16777 -0.008551 -0.024249 -0.020459 0.76111 7.81909 7.51520 -0.006495 -0.027095 -0.029898 0.76283 9.79634 8.80885 0.002916 -0.040522 0.036404 6.52716 13.63626 10.26343 0.029967 -0.032205 0.045611 0.80890 13.71052 8.95281 -0.009675 -0.123445 0.005261 6.51611 11.74022 6.11184 -0.000888 0.008051 0.028300 6.47643 5.79708 10.21354 0.006519 0.014888 0.004664 0.75818 11.78746 7.51129 -0.006820 0.008522 0.003806 0.73079 5.82204 8.83252 0.003173 0.000309 0.002644 2.67286 7.78595 0.68849 0.008884 0.007368 0.021607 2.67402 9.75459 4.80449 0.010470 -0.004574 -0.039282 4.58863 7.79113 2.09013 0.006543 0.004602 -0.017916 4.59663 9.72302 3.45135 0.017962 -0.024414 -0.000967 2.70522 13.60071 4.66744 -0.017526 0.012800 -0.013556 4.65203 13.61919 3.34684 -0.048665 -0.000837 0.020719 2.69167 11.59979 0.73917 0.001093 0.003382 -0.006168 2.64402 5.81448 4.78844 0.002730 -0.014530 -0.000046 4.61945 11.62352 2.08111 -0.010683 0.002855 0.021679 4.56028 5.80196 3.40604 0.006296 0.011591 -0.009835 2.67208 7.79830 6.11816 0.004564 -0.013927 0.020779 2.67649 9.72337 10.17382 0.007182 -0.005758 -0.004539 4.58772 7.80826 7.50849 0.008712 -0.005882 -0.017775 4.59230 9.77867 8.81146 -0.000689 -0.031658 0.028609 2.70395 13.58305 10.32205 -0.039565 0.012157 -0.003849 4.58978 13.65665 8.93186 -0.000739 0.073766 -0.011208 2.67109 11.72170 6.12304 0.000397 0.071295 0.009748 2.64517 5.79546 10.21526 0.006047 0.002045 0.007361 4.59597 11.75674 7.49504 0.007957 -0.024304 -0.035727 4.55982 5.81590 8.83162 0.005993 -0.002749 0.000462 4.65139 16.68420 7.98096 -0.038557 -0.059489 0.051206 2.65803 15.00542 5.59267 0.034621 0.104887 -0.034622 0.84708 14.94282 2.30892 0.015636 -0.019677 0.010082 2.56302 4.51164 5.86142 -0.013773 0.001367 -0.002187 0.64521 4.48516 2.34273 -0.010820 0.009081 0.007900 2.78857 14.92229 0.51049 0.045188 -0.001238 -0.002997 1.02422 15.18408 8.20668 0.043224 0.028489 -0.032593 2.56207 4.48628 0.44338 -0.011897 0.002166 -0.008393 0.64823 4.53054 7.74558 -0.012864 0.012386 0.006868 6.52391 15.02645 5.72619 -0.081483 -0.096620 -0.004102 4.69667 14.95689 2.31681 0.036332 -0.029940 0.010601 6.39380 4.51355 5.86437 -0.010553 0.002910 -0.006131 4.47874 4.49060 2.34262 -0.010202 0.010817 0.009077 6.59206 14.95819 0.47605 0.014101 0.027544 -0.004495 4.52655 15.08395 8.03716 -0.048423 -0.008919 0.133571 6.39359 4.48756 0.44165 -0.008282 0.016280 -0.012409 4.47870 4.52237 7.74737 -0.011562 0.008691 0.006129 0.09174 15.02597 1.64450 -0.026490 0.020098 0.012912 7.15223 4.43538 6.51884 0.013828 0.003491 0.005837 1.40184 4.39991 1.68851 0.012515 0.007946 -0.002603 2.01712 15.03547 1.14936 -0.008338 -0.015866 0.011032 0.24839 15.70253 7.93187 -0.104021 0.054110 -0.031197 7.15014 4.40240 1.09615 0.010831 0.007186 0.001865 1.40769 4.44453 7.09306 0.013608 0.007818 -0.002539 7.18331 15.72891 5.59013 0.040551 0.110419 -0.044884 3.93188 15.02907 1.65695 -0.010473 0.002439 0.025924 3.32148 4.42951 6.51493 0.014031 0.007927 0.007675 5.23519 4.40635 1.68807 0.010333 0.005123 -0.003373 5.83510 15.04112 1.13996 -0.019104 0.001337 0.008494 3.31864 4.40322 1.09798 0.011482 0.005850 0.003082 5.23795 4.43990 7.09404 0.014025 0.005002 -0.002899 3.18992 19.15461 7.23180 -0.010937 0.371428 0.080695 3.72396 17.36626 6.64651 0.118305 0.224427 -0.168961 6.16313 17.14182 7.77724 0.137516 -0.061929 0.135619 2.66537 17.22907 4.14740 0.122666 0.051146 -0.061499 4.12722 17.35677 9.32156 -0.022758 -0.068229 0.023822 1.05917 16.99809 6.08795 -0.048756 0.086861 0.056867 3.14587 20.09297 7.42220 -0.031889 -0.415746 -0.064279 4.70323 18.02353 5.77396 -0.199292 -0.078096 -0.033222 ----------------------------------------------------------------------------------- total drift: 0.020791 0.022453 0.019110 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7618451676 eV energy without entropy= -445.7650321211 energy(sigma->0) = -445.76290749 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.925 0.057 1.705 2 0.722 0.931 0.062 1.714 3 0.723 0.927 0.057 1.707 4 0.722 0.934 0.062 1.719 5 0.705 0.924 0.155 1.784 6 0.708 0.933 0.150 1.790 7 0.724 0.944 0.060 1.727 8 0.706 0.915 0.147 1.769 9 0.723 0.946 0.061 1.730 10 0.706 0.917 0.148 1.770 11 0.629 0.957 0.490 2.076 12 0.724 0.929 0.058 1.711 13 0.722 0.935 0.063 1.719 14 0.724 0.926 0.057 1.708 15 0.722 0.926 0.061 1.710 16 0.708 0.929 0.150 1.787 17 0.706 0.927 0.159 1.792 18 0.723 0.928 0.057 1.708 19 0.706 0.917 0.148 1.770 20 0.724 0.923 0.056 1.702 21 0.706 0.915 0.147 1.768 22 0.723 0.926 0.057 1.707 23 0.722 0.930 0.061 1.713 24 0.723 0.926 0.057 1.706 25 0.722 0.934 0.063 1.719 26 0.708 0.913 0.151 1.772 27 0.708 0.928 0.150 1.786 28 0.723 0.948 0.061 1.733 29 0.706 0.916 0.148 1.770 30 0.723 0.945 0.060 1.728 31 0.706 0.917 0.147 1.770 32 0.724 0.929 0.058 1.711 33 0.722 0.934 0.062 1.718 34 0.724 0.927 0.057 1.708 35 0.722 0.927 0.061 1.710 36 0.708 0.936 0.151 1.794 37 0.706 0.910 0.150 1.766 38 0.722 0.929 0.058 1.709 39 0.706 0.918 0.148 1.771 40 0.722 0.926 0.057 1.705 41 0.706 0.915 0.147 1.769 42 0.627 0.957 0.491 2.076 43 1.237 2.971 0.006 4.214 44 1.247 2.932 0.009 4.188 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 1.247 2.939 0.010 4.196 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.246 2.937 0.010 4.193 52 1.247 2.932 0.009 4.188 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.236 2.969 0.005 4.211 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 0.144 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 0.151 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.151 0.006 0.000 0.157 67 0.136 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 0.139 0.007 0.001 0.147 74 0.989 2.060 0.019 3.068 75 1.474 3.754 0.006 5.233 76 1.475 3.749 0.006 5.231 77 1.475 3.747 0.006 5.229 78 1.473 3.755 0.005 5.233 79 1.472 3.741 0.008 5.221 80 1.494 3.631 0.009 5.134 -------------------------------------------------- tot 61.80 110.52 5.00 177.32 total amount of memory used by VASP MPI-rank0 810206. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9191. 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): 707.986 User time (sec): 705.966 System time (sec): 2.020 Elapsed time (sec): 708.149 Maximum memory used (kb): 1576740. Average memory used (kb): N/A Minor page faults: 164562 Major page faults: 0 Voluntary context switches: 8918