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 14:55:45 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 0.850 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36 3 0.100 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.35 5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38 6 0.103 0.538 0.305- 44 1.68 9 2.34 5 2.37 26 2.37 7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.459 0.192- 4 2.34 6 2.34 7 2.36 28 2.37 10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.351 0.659 0.518- 76 1.62 43 1.69 80 1.69 74 1.72 78 1.79 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36 14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40 17 0.104 0.543 0.821- 48 1.60 16 2.39 20 2.40 36 2.40 18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.467 0.690- 38 2.38 18 2.38 15 2.39 17 2.40 21 0.096 0.231 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.35 38 2.37 24 0.600 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.351 0.541 0.436- 43 1.61 6 2.37 27 2.38 38 2.38 27 0.607 0.542 0.312- 52 1.67 26 2.38 5 2.38 30 2.38 28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.37 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.38 31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38 36 0.354 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40 37 0.601 0.542 0.819- 56 1.63 40 2.38 36 2.39 16 2.40 38 0.352 0.464 0.560- 23 2.37 20 2.38 40 2.38 26 2.38 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.602 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.591 0.663 0.743- 75 1.60 77 1.60 56 1.67 74 1.68 43 0.334 0.592 0.523- 26 1.61 11 1.69 44 0.113 0.589 0.208- 59 1.01 6 1.68 45 0.335 0.178 0.540- 68 1.00 29 1.69 46 0.085 0.178 0.216- 61 1.00 10 1.69 47 0.364 0.590 0.047- 62 1.01 36 1.67 48 0.109 0.604 0.782- 63 1.01 17 1.60 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.874 0.591 0.540- 66 0.99 5 1.63 52 0.617 0.591 0.210- 67 1.01 27 1.67 53 0.835 0.179 0.541- 60 1.00 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.67 56 0.596 0.597 0.743- 37 1.63 42 1.67 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.585 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.149- 44 1.01 60 0.934 0.175 0.601- 53 1.00 61 0.184 0.174 0.156- 46 1.00 62 0.263 0.594 0.107- 47 1.01 63 0.108 0.626 0.704- 48 1.01 64 0.934 0.174 0.101- 57 1.00 65 0.185 0.176 0.654- 50 1.01 66 0.953 0.622 0.534- 51 0.99 67 0.515 0.596 0.151- 52 1.01 68 0.434 0.175 0.601- 45 1.00 69 0.684 0.175 0.156- 54 1.00 70 0.763 0.594 0.106- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.176 0.654- 58 1.01 73 0.441 0.752 0.649- 79 0.98 74 0.445 0.689 0.644- 42 1.68 11 1.72 75 0.789 0.681 0.721- 42 1.60 76 0.264 0.682 0.393- 11 1.62 77 0.542 0.680 0.881- 42 1.60 78 0.140 0.663 0.587- 11 1.79 79 0.436 0.791 0.661- 73 0.98 80 0.553 0.658 0.455- 11 1.69 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) 0.849545080 0.308027430 0.062443180 0.850207120 0.385351880 0.444313980 0.099506330 0.307690380 0.192457330 0.099615090 0.383649410 0.317630350 0.860182820 0.542999130 0.439771890 0.103211010 0.537770630 0.304744380 0.847135500 0.459154150 0.066666050 0.845928620 0.230060260 0.442243510 0.099315900 0.458707500 0.192221190 0.095664710 0.229259390 0.313609210 0.350816870 0.658901420 0.517711610 0.850196410 0.308298540 0.565095750 0.849376560 0.384769580 0.938992100 0.099829990 0.309668990 0.694764850 0.100598190 0.388295810 0.813198550 0.852454320 0.537573010 0.950967050 0.103921100 0.543203300 0.820646890 0.851245740 0.464490550 0.559935150 0.845958510 0.229336890 0.942551150 0.101306810 0.466534310 0.690140040 0.096151090 0.230550930 0.814895220 0.349631710 0.308039190 0.062562920 0.350214710 0.384820550 0.443341510 0.599657330 0.308277120 0.192436230 0.600763960 0.384204490 0.318059150 0.350965280 0.541234070 0.436009960 0.606945370 0.542243070 0.312379640 0.354233050 0.458985100 0.069090110 0.345496840 0.229687010 0.442119730 0.602480930 0.461402610 0.199881760 0.595785170 0.229819090 0.313863620 0.349090330 0.307901480 0.564805650 0.351354130 0.384940640 0.939744820 0.599495530 0.308779900 0.693546660 0.600265190 0.386929400 0.812056240 0.354237560 0.537158410 0.953560120 0.601086910 0.541514770 0.818901970 0.351695160 0.463667070 0.560404540 0.346193980 0.229338930 0.942689890 0.601614270 0.465037520 0.690729400 0.595995960 0.230049590 0.814590800 0.591354030 0.662822620 0.743379800 0.333938890 0.592486020 0.523389360 0.113176180 0.589490340 0.208431750 0.334847860 0.178094630 0.540272500 0.084555040 0.177511210 0.215913110 0.363729290 0.589529310 0.046703020 0.109240950 0.604112640 0.781640250 0.334859920 0.177839390 0.041057080 0.084991790 0.180029160 0.713809740 0.873895810 0.590989900 0.540155890 0.616802490 0.591472470 0.209706520 0.834594780 0.178595350 0.540729560 0.585039730 0.178159420 0.215891350 0.861576460 0.590166690 0.043667120 0.596171300 0.596977820 0.743293830 0.834870560 0.177833150 0.040891360 0.584741520 0.179259550 0.714257860 0.013095000 0.594393330 0.148990890 0.933733260 0.175352620 0.600963590 0.183562160 0.173963300 0.155803440 0.263498310 0.594165150 0.106936470 0.108040060 0.626408460 0.704448150 0.933868880 0.174161120 0.100991200 0.184558940 0.176137920 0.654108940 0.952561520 0.621856150 0.533988270 0.515255450 0.595645380 0.151038460 0.433838950 0.174740100 0.600545430 0.684008250 0.174513720 0.155766110 0.763213840 0.594461360 0.105582800 0.433862960 0.174329730 0.101196150 0.684086900 0.175708320 0.654255220 0.441231870 0.752336920 0.648841170 0.445390570 0.688554610 0.644168790 0.788736230 0.680511750 0.720855120 0.264387980 0.682015830 0.392715370 0.542475710 0.679924160 0.881003880 0.139582000 0.662934260 0.586822180 0.436153340 0.790525700 0.661221690 0.553142860 0.658101230 0.455043800 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) 0.84954508 0.30802743 0.06244318 0.85020712 0.38535188 0.44431398 0.09950633 0.30769038 0.19245733 0.09961509 0.38364941 0.31763035 0.86018282 0.54299913 0.43977189 0.10321101 0.53777063 0.30474438 0.84713550 0.45915415 0.06666605 0.84592862 0.23006026 0.44224351 0.09931590 0.45870750 0.19222119 0.09566471 0.22925939 0.31360921 0.35081687 0.65890142 0.51771161 0.85019641 0.30829854 0.56509575 0.84937656 0.38476958 0.93899210 0.09982999 0.30966899 0.69476485 0.10059819 0.38829581 0.81319855 0.85245432 0.53757301 0.95096705 0.10392110 0.54320330 0.82064689 0.85124574 0.46449055 0.55993515 0.84595851 0.22933689 0.94255115 0.10130681 0.46653431 0.69014004 0.09615109 0.23055093 0.81489522 0.34963171 0.30803919 0.06256292 0.35021471 0.38482055 0.44334151 0.59965733 0.30827712 0.19243623 0.60076396 0.38420449 0.31805915 0.35096528 0.54123407 0.43600996 0.60694537 0.54224307 0.31237964 0.35423305 0.45898510 0.06909011 0.34549684 0.22968701 0.44211973 0.60248093 0.46140261 0.19988176 0.59578517 0.22981909 0.31386362 0.34909033 0.30790148 0.56480565 0.35135413 0.38494064 0.93974482 0.59949553 0.30877990 0.69354666 0.60026519 0.38692940 0.81205624 0.35423756 0.53715841 0.95356012 0.60108691 0.54151477 0.81890197 0.35169516 0.46366707 0.56040454 0.34619398 0.22933893 0.94268989 0.60161427 0.46503752 0.69072940 0.59599596 0.23004959 0.81459080 0.59135403 0.66282262 0.74337980 0.33393889 0.59248602 0.52338936 0.11317618 0.58949034 0.20843175 0.33484786 0.17809463 0.54027250 0.08455504 0.17751121 0.21591311 0.36372929 0.58952931 0.04670302 0.10924095 0.60411264 0.78164025 0.33485992 0.17783939 0.04105708 0.08499179 0.18002916 0.71380974 0.87389581 0.59098990 0.54015589 0.61680249 0.59147247 0.20970652 0.83459478 0.17859535 0.54072956 0.58503973 0.17815942 0.21589135 0.86157646 0.59016669 0.04366712 0.59617130 0.59697782 0.74329383 0.83487056 0.17783315 0.04089136 0.58474152 0.17925955 0.71425786 0.01309500 0.59439333 0.14899089 0.93373326 0.17535262 0.60096359 0.18356216 0.17396330 0.15580344 0.26349831 0.59416515 0.10693647 0.10804006 0.62640846 0.70444815 0.93386888 0.17416112 0.10099120 0.18455894 0.17613792 0.65410894 0.95256152 0.62185615 0.53398827 0.51525545 0.59564538 0.15103846 0.43383895 0.17474010 0.60054543 0.68400825 0.17451372 0.15576611 0.76321384 0.59446136 0.10558280 0.43386296 0.17432973 0.10119615 0.68408690 0.17570832 0.65425522 0.44123187 0.75233692 0.64884117 0.44539057 0.68855461 0.64416879 0.78873623 0.68051175 0.72085512 0.26438798 0.68201583 0.39271537 0.54247571 0.67992416 0.88100388 0.13958200 0.66293426 0.58682218 0.43615334 0.79052570 0.66122169 0.55314286 0.65810123 0.45504380 position of ions in cartesian coordinates (Angst): 6.51014890 7.80116430 0.67671298 6.51522218 9.75949878 4.81514612 0.76252696 7.79262810 2.08571012 0.76336040 9.71638169 3.44224269 6.59166697 13.75210457 4.76592231 0.79091629 13.61968653 3.30259408 6.49168405 11.62862983 0.72247732 6.48243561 5.82655216 4.79270790 0.76106767 11.61731789 2.08315101 0.73308824 5.80626916 3.39866455 2.68834476 16.68746914 5.61057532 6.51514011 7.80803048 6.12408957 6.50885752 9.74475134 10.17610153 0.76500720 7.84273877 7.52934732 0.77089399 9.83405734 8.81284412 6.53244270 13.61468157 10.30587717 0.79635778 13.75727542 8.89356372 6.52318123 11.76378057 6.06816280 6.48266466 5.80823194 10.21467188 0.77632422 11.81554124 7.47922705 0.73681542 5.83897896 8.83123137 2.67926276 7.80146213 0.67801063 2.68373034 9.74604221 4.80460721 4.59523409 7.80748800 2.08548146 4.60371430 9.73043975 3.44688970 2.68948204 13.70740230 4.72515330 4.65108306 13.73295644 3.38533938 2.71452329 11.62434844 0.74874749 2.64757683 5.81709915 4.79136647 4.61687161 11.68557478 2.16617060 4.56556134 5.82044424 3.40142165 2.67511411 7.79797446 6.12094568 2.69246183 9.74908364 10.18425895 4.59399420 7.82022150 7.51614548 4.59989218 9.79945137 8.80046461 2.71455785 13.60418132 10.33397895 4.60618910 13.71451137 8.87465356 2.69507518 11.74292495 6.07324971 2.65291909 5.80828361 10.21617544 4.61023031 11.77763324 7.48561410 4.56717664 5.82628193 8.82793229 4.53160507 16.78677824 8.05620017 2.55900711 15.00541944 5.67210658 0.86728038 14.92955025 2.25882907 2.56597264 4.51046022 5.85507355 0.64795373 4.49568441 2.33990651 2.78729392 14.93053721 0.50613277 0.83712432 15.29987754 8.47083862 2.56606505 4.50399596 0.44494625 0.65130059 4.55945451 7.73574174 6.69675098 14.96752841 5.85380982 4.72661916 14.97975007 2.27264408 6.39558326 4.52314155 5.86002683 4.48321795 4.51210110 2.33967069 6.60234657 14.94667962 0.47323193 4.56852029 15.11917966 8.05526849 6.39769659 4.50383792 0.44315030 4.48093274 4.53996322 7.74059814 0.10034829 15.05372435 1.61465301 7.15529134 4.44101552 6.51279868 1.40665519 4.40582933 1.68848239 2.01921390 15.04794542 1.15889833 0.82792178 15.86454594 7.63428776 7.15633061 4.41083936 1.09446789 1.41429361 4.46090419 7.08874865 7.29957418 15.74925323 5.78696972 3.94845404 15.08543402 1.63684306 3.32455126 4.42550272 6.50826697 5.24162362 4.41976938 1.68807783 5.84858398 15.05544730 1.14422826 3.32473525 4.41510961 1.09668899 5.24222632 4.45002405 7.09033393 3.38120394 19.05383530 7.03166046 3.41307248 17.43847176 6.98102466 6.04416460 17.23477668 7.81209436 2.02603153 17.27286931 4.25595857 4.15704561 17.21989526 9.54766811 1.06963082 16.78960566 6.35954454 3.34228666 20.02101198 7.16583137 4.23878905 16.66720337 4.93142797 -------------------------------------------------------------------------------------------------------- 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 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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 2356 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) : 0.2097854E+04 (-0.1161232E+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 = 24184.17033537 -Hartree energ DENC = -38357.14683419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32501351 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00067357 eigenvalues EBANDS = -539.58123509 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2097.85395892 eV energy without entropy = 2097.85463248 energy(sigma->0) = 2097.85418344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2240446E+04 (-0.2150826E+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 = 24184.17033537 -Hartree energ DENC = -38357.14683419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32501351 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01616869 eigenvalues EBANDS = -2780.04444054 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.59240428 eV energy without entropy = -142.60857297 energy(sigma->0) = -142.59779384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3238639E+03 (-0.3205121E+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 = 24184.17033537 -Hartree energ DENC = -38357.14683419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32501351 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01455900 eigenvalues EBANDS = -3103.87764358 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.45633501 eV energy without entropy = -466.44177601 energy(sigma->0) = -466.45148201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1276122E+02 (-0.1271313E+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 = 24184.17033537 -Hartree energ DENC = -38357.14683419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32501351 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01600186 eigenvalues EBANDS = -3116.63742025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.21755453 eV energy without entropy = -479.20155267 energy(sigma->0) = -479.21222058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4579632E+00 (-0.4577359E+00) number of electron 325.9999808 magnetization augmentation part 12.2096750 magnetization Broyden mixing: rms(total) = 0.42792E+01 rms(broyden)= 0.42759E+01 rms(prec ) = 0.44624E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38357.14683419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.32501351 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01604023 eigenvalues EBANDS = -3117.09534508 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.67551773 eV energy without entropy = -479.65947750 energy(sigma->0) = -479.67017099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.3253042E+02 (-0.1426714E+02) number of electron 325.9999840 magnetization augmentation part 9.4525932 magnetization Broyden mixing: rms(total) = 0.27138E+01 rms(broyden)= 0.27119E+01 rms(prec ) = 0.27741E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9100 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38762.79641877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.56835081 PAW double counting = 19919.21803426 -19250.25041195 entropy T*S EENTRO = 0.00875794 eigenvalues EBANDS = -2698.94561555 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.14509369 eV energy without entropy = -447.15385162 energy(sigma->0) = -447.14801300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.1843243E+01 (-0.7334587E+01) number of electron 325.9999848 magnetization augmentation part 9.1127501 magnetization Broyden mixing: rms(total) = 0.13638E+01 rms(broyden)= 0.13620E+01 rms(prec ) = 0.14306E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 1.2009 0.7935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38817.97641087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.59848099 PAW double counting = 26936.38292434 -26267.45526703 entropy T*S EENTRO = -0.01411889 eigenvalues EBANDS = -2649.57615440 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.98833629 eV energy without entropy = -448.97421739 energy(sigma->0) = -448.98362999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2440 total energy-change (2. order) : 0.2697981E+01 (-0.8000874E+00) number of electron 325.9999845 magnetization augmentation part 9.0731972 magnetization Broyden mixing: rms(total) = 0.89224E+00 rms(broyden)= 0.89033E+00 rms(prec ) = 0.95123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 1.4326 1.1745 0.5277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38826.55349196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.17397001 PAW double counting = 30899.61281666 -30230.28018705 entropy T*S EENTRO = -0.02057375 eigenvalues EBANDS = -2641.27509837 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.29035489 eV energy without entropy = -446.26978115 energy(sigma->0) = -446.28349698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.5705058E+00 (-0.1693195E+01) number of electron 325.9999845 magnetization augmentation part 9.4184895 magnetization Broyden mixing: rms(total) = 0.50474E+00 rms(broyden)= 0.50150E+00 rms(prec ) = 0.58346E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 2.2037 0.9673 0.9673 0.4439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38845.10674138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.75223912 PAW double counting = 33173.14135129 -32503.66820902 entropy T*S EENTRO = -0.00648980 eigenvalues EBANDS = -2625.02522043 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.86086065 eV energy without entropy = -446.85437085 energy(sigma->0) = -446.85869738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2184 total energy-change (2. order) : 0.9010119E+00 (-0.7151599E-01) number of electron 325.9999843 magnetization augmentation part 9.2187746 magnetization Broyden mixing: rms(total) = 0.27781E+00 rms(broyden)= 0.27546E+00 rms(prec ) = 0.30361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1407 2.2725 1.0694 1.0694 0.8841 0.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38873.05198763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.62240337 PAW double counting = 35058.91954865 -34389.70427505 entropy T*S EENTRO = -0.05720476 eigenvalues EBANDS = -2598.74054293 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95984877 eV energy without entropy = -445.90264401 energy(sigma->0) = -445.94078052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.8039137E-01 (-0.1704824E+00) number of electron 325.9999847 magnetization augmentation part 9.3156318 magnetization Broyden mixing: rms(total) = 0.35464E+00 rms(broyden)= 0.35262E+00 rms(prec ) = 0.41561E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 2.2779 1.5534 0.9520 0.9520 0.5357 0.3568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38877.97611936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07011463 PAW double counting = 35118.31610270 -34449.05629675 entropy T*S EENTRO = -0.01093540 eigenvalues EBANDS = -2594.43531555 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04024014 eV energy without entropy = -446.02930474 energy(sigma->0) = -446.03659501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.3020300E-01 (-0.2063424E+00) number of electron 325.9999844 magnetization augmentation part 9.1246227 magnetization Broyden mixing: rms(total) = 0.35051E+00 rms(broyden)= 0.34753E+00 rms(prec ) = 0.39638E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 2.3253 2.3253 0.9493 0.9493 0.9378 0.4983 0.3150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38876.51294893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.23143240 PAW double counting = 35080.36314322 -34411.05627014 entropy T*S EENTRO = -0.04152072 eigenvalues EBANDS = -2596.04608255 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01003714 eV energy without entropy = -445.96851642 energy(sigma->0) = -445.99619690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3233775E-01 (-0.2012873E+00) number of electron 325.9999847 magnetization augmentation part 9.3334676 magnetization Broyden mixing: rms(total) = 0.38164E+00 rms(broyden)= 0.37905E+00 rms(prec ) = 0.44051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1303 2.4171 2.4171 0.9605 0.9605 0.9096 0.6302 0.4587 0.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38874.71774870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98193849 PAW double counting = 34771.58620823 -34102.13036697 entropy T*S EENTRO = -0.00994680 eigenvalues EBANDS = -2597.80466871 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.04237489 eV energy without entropy = -446.03242809 energy(sigma->0) = -446.03905929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.1058900E+00 (-0.3098151E-01) number of electron 325.9999845 magnetization augmentation part 9.2454632 magnetization Broyden mixing: rms(total) = 0.47745E-01 rms(broyden)= 0.44069E-01 rms(prec ) = 0.52824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1265 2.5132 2.5132 1.0623 0.9887 0.9887 0.6582 0.6582 0.4654 0.2910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38873.68691145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07127233 PAW double counting = 34757.97815681 -34088.51504090 entropy T*S EENTRO = -0.07413352 eigenvalues EBANDS = -2598.76203774 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.93648490 eV energy without entropy = -445.86235137 energy(sigma->0) = -445.91177372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.7919753E-02 (-0.2688612E-02) number of electron 325.9999845 magnetization augmentation part 9.2352704 magnetization Broyden mixing: rms(total) = 0.28256E-01 rms(broyden)= 0.27298E-01 rms(prec ) = 0.31430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1064 2.5831 2.5831 1.1972 0.8927 0.8927 0.7458 0.7458 0.6619 0.4705 0.2911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38873.62668833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09530261 PAW double counting = 34741.18645972 -34071.71197887 entropy T*S EENTRO = -0.07871505 eigenvalues EBANDS = -2598.86099430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94440465 eV energy without entropy = -445.86568960 energy(sigma->0) = -445.91816630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1855557E-02 (-0.3472344E-03) number of electron 325.9999845 magnetization augmentation part 9.2337483 magnetization Broyden mixing: rms(total) = 0.19444E-01 rms(broyden)= 0.19402E-01 rms(prec ) = 0.22915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1252 2.8140 2.2293 1.8017 0.9818 0.9818 0.8827 0.6632 0.6632 0.6108 0.4585 0.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38873.72533757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.13702014 PAW double counting = 34714.08018121 -34044.60061429 entropy T*S EENTRO = -0.07819677 eigenvalues EBANDS = -2598.81152249 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94626021 eV energy without entropy = -445.86806343 energy(sigma->0) = -445.92019461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.2189974E-02 (-0.1559201E-03) number of electron 325.9999845 magnetization augmentation part 9.2267405 magnetization Broyden mixing: rms(total) = 0.29696E-01 rms(broyden)= 0.29668E-01 rms(prec ) = 0.34540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1382 2.9541 2.1970 2.1970 0.9354 0.9354 0.7475 0.7475 0.7909 0.7909 0.4663 0.6053 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38874.00027950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.18369873 PAW double counting = 34717.31451031 -34047.84219611 entropy T*S EENTRO = -0.07844323 eigenvalues EBANDS = -2598.57794996 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.94845018 eV energy without entropy = -445.87000695 energy(sigma->0) = -445.92230244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.2018160E-02 (-0.2718234E-03) number of electron 325.9999845 magnetization augmentation part 9.2409314 magnetization Broyden mixing: rms(total) = 0.25221E-01 rms(broyden)= 0.24933E-01 rms(prec ) = 0.29626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 3.2516 2.3629 2.0736 1.2242 0.9230 0.9230 0.7326 0.7326 0.9298 0.7980 0.7513 0.4654 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38873.81113029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17671039 PAW double counting = 34697.35133111 -34027.87849426 entropy T*S EENTRO = -0.07846975 eigenvalues EBANDS = -2598.76262510 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95046834 eV energy without entropy = -445.87199859 energy(sigma->0) = -445.92431176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.2514369E-02 (-0.2444272E-03) number of electron 325.9999845 magnetization augmentation part 9.2295635 magnetization Broyden mixing: rms(total) = 0.23387E-01 rms(broyden)= 0.23197E-01 rms(prec ) = 0.26747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 3.2326 2.5345 2.5345 1.4488 1.0262 1.0262 0.9153 0.9153 0.7403 0.7403 0.6576 0.6576 0.4668 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38873.20948052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17003690 PAW double counting = 34684.72210356 -34015.24861798 entropy T*S EENTRO = -0.07827922 eigenvalues EBANDS = -2599.36095503 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95298271 eV energy without entropy = -445.87470349 energy(sigma->0) = -445.92688964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1729710E-02 (-0.1087648E-03) number of electron 325.9999845 magnetization augmentation part 9.2383046 magnetization Broyden mixing: rms(total) = 0.72872E-02 rms(broyden)= 0.70974E-02 rms(prec ) = 0.85133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 3.9030 2.5564 2.2162 2.2162 0.9623 0.9623 1.0291 1.0291 0.7266 0.7266 0.2907 0.4665 0.7124 0.7124 0.6430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38873.03827512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16576424 PAW double counting = 34691.57231949 -34022.09911562 entropy T*S EENTRO = -0.07804000 eigenvalues EBANDS = -2599.52957498 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95471242 eV energy without entropy = -445.87667242 energy(sigma->0) = -445.92869908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1081091E-02 (-0.3735502E-04) number of electron 325.9999845 magnetization augmentation part 9.2356655 magnetization Broyden mixing: rms(total) = 0.40504E-02 rms(broyden)= 0.40217E-02 rms(prec ) = 0.47127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3152 4.7174 2.7514 2.3645 1.4803 1.3228 1.3228 0.9799 0.9799 0.7368 0.7368 0.2907 0.8453 0.4666 0.7151 0.7151 0.6176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.90455187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16998147 PAW double counting = 34691.14644310 -34021.67214241 entropy T*S EENTRO = -0.07817119 eigenvalues EBANDS = -2599.66956219 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95579351 eV energy without entropy = -445.87762232 energy(sigma->0) = -445.92973645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.5440232E-03 (-0.2904940E-04) number of electron 325.9999845 magnetization augmentation part 9.2375072 magnetization Broyden mixing: rms(total) = 0.10146E-01 rms(broyden)= 0.10106E-01 rms(prec ) = 0.11573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3136 4.9857 2.9111 2.4182 1.3987 1.3987 1.3482 0.9567 0.9567 0.2907 0.7485 0.7485 0.8153 0.8153 0.7115 0.7115 0.6498 0.4667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.96743158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17556615 PAW double counting = 34696.51846856 -34027.04664116 entropy T*S EENTRO = -0.07835478 eigenvalues EBANDS = -2599.61015430 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95633753 eV energy without entropy = -445.87798276 energy(sigma->0) = -445.93021927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1511480E-03 (-0.7459624E-05) number of electron 325.9999845 magnetization augmentation part 9.2358482 magnetization Broyden mixing: rms(total) = 0.29096E-02 rms(broyden)= 0.28817E-02 rms(prec ) = 0.32250E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 5.9050 2.8274 2.3055 1.7699 1.7699 1.1469 1.1469 0.9683 0.9683 0.9012 0.9012 0.7433 0.7433 0.2907 0.4667 0.6934 0.6934 0.6020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.86581512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17238747 PAW double counting = 34697.64281275 -34028.17062368 entropy T*S EENTRO = -0.07841494 eigenvalues EBANDS = -2599.70904473 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95648868 eV energy without entropy = -445.87807374 energy(sigma->0) = -445.93035037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.2015247E-03 (-0.7049995E-05) number of electron 325.9999845 magnetization augmentation part 9.2357947 magnetization Broyden mixing: rms(total) = 0.88640E-03 rms(broyden)= 0.84123E-03 rms(prec ) = 0.98682E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 6.1679 3.0300 2.2687 2.2687 1.3030 1.3030 1.0710 1.0710 0.9479 0.9479 0.2907 0.7439 0.7439 0.8136 0.8136 0.4667 0.8039 0.6898 0.6480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.77710231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.16888194 PAW double counting = 34695.75986246 -34026.28689990 entropy T*S EENTRO = -0.07842507 eigenvalues EBANDS = -2599.79521690 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95669020 eV energy without entropy = -445.87826513 energy(sigma->0) = -445.93054851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1144 total energy-change (2. order) :-0.1270642E-03 (-0.1085713E-05) number of electron 325.9999845 magnetization augmentation part 9.2354302 magnetization Broyden mixing: rms(total) = 0.16320E-02 rms(broyden)= 0.16258E-02 rms(prec ) = 0.18944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 7.0673 3.0911 2.5174 2.5174 1.4078 1.4078 1.1241 1.1241 0.9618 0.9618 0.2907 0.7416 0.7416 0.8819 0.8819 0.4667 0.8217 0.6921 0.6921 0.6133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.78209107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17015359 PAW double counting = 34697.33979761 -34027.86746368 entropy T*S EENTRO = -0.07839494 eigenvalues EBANDS = -2599.79102836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95681727 eV energy without entropy = -445.87842233 energy(sigma->0) = -445.93068562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8705739E-04 (-0.9920980E-06) number of electron 325.9999845 magnetization augmentation part 9.2353301 magnetization Broyden mixing: rms(total) = 0.11963E-02 rms(broyden)= 0.11962E-02 rms(prec ) = 0.14001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 7.1827 3.2370 2.4590 2.4590 1.4866 1.0636 1.0636 1.1130 1.1130 0.9764 0.9764 0.2907 0.7421 0.7421 0.9102 0.8399 0.8399 0.4667 0.6876 0.6876 0.6106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.78023865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17098501 PAW double counting = 34697.95346395 -34028.48115067 entropy T*S EENTRO = -0.07838936 eigenvalues EBANDS = -2599.79378418 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95690433 eV energy without entropy = -445.87851496 energy(sigma->0) = -445.93077454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1903328E-04 (-0.3828135E-06) number of electron 325.9999845 magnetization augmentation part 9.2359312 magnetization Broyden mixing: rms(total) = 0.10362E-02 rms(broyden)= 0.10224E-02 rms(prec ) = 0.11735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4800 7.3818 3.0854 2.7921 2.4959 1.8408 1.8408 1.1014 1.1014 1.0878 1.0878 0.9908 0.9908 0.2907 0.8836 0.8836 0.7434 0.7434 0.4667 0.7544 0.6908 0.6908 0.6153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.77886921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17064468 PAW double counting = 34698.00314082 -34028.53080325 entropy T*S EENTRO = -0.07838469 eigenvalues EBANDS = -2599.79486128 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95692336 eV energy without entropy = -445.87853867 energy(sigma->0) = -445.93079513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1040 total energy-change (2. order) :-0.3565762E-04 (-0.3006159E-06) number of electron 325.9999845 magnetization augmentation part 9.2357597 magnetization Broyden mixing: rms(total) = 0.25709E-03 rms(broyden)= 0.25509E-03 rms(prec ) = 0.28624E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4902 7.5976 3.8726 2.7904 2.1576 2.1576 1.7671 1.0883 1.0883 1.0471 1.0471 0.2907 0.9504 0.9504 0.9648 0.9648 0.7423 0.7423 0.4667 0.7949 0.7949 0.6910 0.6910 0.6169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.76212519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17039119 PAW double counting = 34697.39387162 -34027.92165761 entropy T*S EENTRO = -0.07838735 eigenvalues EBANDS = -2599.81126126 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95695902 eV energy without entropy = -445.87857167 energy(sigma->0) = -445.93082990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.1560604E-04 (-0.2021975E-06) number of electron 325.9999845 magnetization augmentation part 9.2355438 magnetization Broyden mixing: rms(total) = 0.71787E-03 rms(broyden)= 0.71452E-03 rms(prec ) = 0.81324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 7.6211 4.0330 2.8399 2.3661 2.3661 1.1575 1.1575 0.9702 0.9702 1.2421 1.2421 0.2907 0.9747 0.9747 0.7431 0.7431 0.9640 0.8809 0.8809 0.4667 0.6903 0.6903 0.6173 0.7098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.75539331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17036605 PAW double counting = 34697.65569305 -34028.18350536 entropy T*S EENTRO = -0.07838483 eigenvalues EBANDS = -2599.81795979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95697462 eV energy without entropy = -445.87858979 energy(sigma->0) = -445.93084635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.4107635E-05 (-0.5684986E-07) number of electron 325.9999845 magnetization augmentation part 9.2355438 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 24184.17033537 -Hartree energ DENC = -38872.75477409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.17039385 PAW double counting = 34697.69611287 -34028.22374488 entropy T*S EENTRO = -0.07838837 eigenvalues EBANDS = -2599.81878768 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.95697873 eV energy without entropy = -445.87859036 energy(sigma->0) = -445.93084927 -------------------------------------------------------------------------------------------------------- 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 -89.9233 2 -89.9297 3 -89.9190 4 -89.9126 5 -90.0589 6 -90.0742 7 -89.8030 8 -90.2716 9 -89.7987 10 -90.2641 11 -89.7620 12 -89.8936 13 -89.9307 14 -89.9229 15 -90.0151 16 -90.2258 17 -90.1846 18 -89.9064 19 -90.2546 20 -89.9659 21 -90.2701 22 -89.9245 23 -89.9390 24 -89.9236 25 -89.8996 26 -89.9968 27 -90.1426 28 -89.8053 29 -90.2733 30 -89.8275 31 -90.2674 32 -89.8952 33 -89.9413 34 -89.9050 35 -89.9754 36 -90.2060 37 -90.3122 38 -89.9106 39 -90.2560 40 -89.9662 41 -90.2671 42 -90.0456 43 -76.1279 44 -76.8501 45 -77.0435 46 -77.0442 47 -76.8028 48 -76.3053 49 -77.0458 50 -77.0521 51 -76.3705 52 -76.8249 53 -77.0373 54 -77.0442 55 -76.8400 56 -76.5426 57 -77.0460 58 -77.0408 59 -40.0516 60 -40.3529 61 -40.3812 62 -39.9222 63 -39.3412 64 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-.718E+01 0.168E-02 0.271E-02 0.120E-02 0.140E+02 -.825E+03 -.282E+02 -.161E+02 0.871E+03 0.347E+02 0.212E+01 -.460E+02 -.652E+01 -.104E-04 -.256E-02 -.173E-03 -.238E+03 -.694E+03 0.234E+03 0.271E+03 0.696E+03 -.248E+03 -.327E+02 -.249E+01 0.141E+02 -.414E-03 0.267E-02 0.352E-02 ----------------------------------------------------------------------------------------------- -.805E+02 0.708E+02 0.397E+02 -.171E-12 0.409E-11 -.426E-12 0.805E+02 -.709E+02 -.396E+02 -.548E-03 0.245E-01 0.241E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.51015 7.80116 0.67671 0.003041 -0.000674 0.005325 6.51522 9.75950 4.81515 0.002339 -0.004210 -0.002306 0.76253 7.79263 2.08571 0.002078 -0.000337 -0.001843 0.76336 9.71638 3.44224 0.004457 -0.002918 0.009601 6.59167 13.75210 4.76592 0.003032 -0.020853 -0.017557 0.79092 13.61969 3.30259 0.039288 0.015523 0.036068 6.49168 11.62863 0.72248 0.028763 -0.011568 -0.010029 6.48244 5.82655 4.79271 0.000531 -0.000744 -0.002423 0.76107 11.61732 2.08315 0.009733 -0.002124 0.009918 0.73309 5.80627 3.39866 0.000751 -0.000083 0.002416 2.68834 16.68747 5.61058 -0.166154 0.096189 0.058887 6.51514 7.80803 6.12409 0.000401 -0.002792 0.007329 6.50886 9.74475 10.17610 0.003620 -0.013824 -0.007409 0.76501 7.84274 7.52935 0.002935 -0.000414 -0.005719 0.77089 9.83406 8.81284 0.006190 0.014275 -0.003656 6.53244 13.61468 10.30588 0.009174 0.004737 0.008720 0.79636 13.75728 8.89356 -0.011828 -0.267663 0.077346 6.52318 11.76378 6.06816 0.003491 -0.021673 0.024269 6.48266 5.80823 10.21467 0.001919 0.000574 -0.002848 0.77632 11.81554 7.47923 0.003735 0.046864 0.013200 0.73682 5.83898 8.83123 0.001362 -0.000392 0.006223 2.67926 7.80146 0.67801 -0.000129 0.002202 0.006196 2.68373 9.74604 4.80461 -0.002317 0.049082 0.015238 4.59523 7.80749 2.08548 0.000506 -0.009539 -0.003486 4.60371 9.73044 3.44689 -0.001932 -0.009402 0.006331 2.68948 13.70740 4.72515 0.033918 -0.153720 -0.137723 4.65108 13.73296 3.38534 0.013802 -0.008441 -0.006077 2.71452 11.62435 0.74875 -0.012627 -0.009545 -0.003910 2.64758 5.81710 4.79137 0.001358 0.006057 -0.005572 4.61687 11.68557 2.16617 -0.002175 -0.028766 -0.021510 4.56556 5.82044 3.40142 0.003071 -0.004367 0.002762 2.67511 7.79797 6.12095 0.001026 0.016756 0.001451 2.69246 9.74908 10.18426 -0.004214 -0.004655 -0.006340 4.59399 7.82022 7.51615 -0.000699 -0.000875 -0.001443 4.59989 9.79945 8.80046 -0.004018 -0.002906 0.011840 2.71456 13.60418 10.33398 -0.005057 -0.003237 0.007022 4.60619 13.71451 8.87465 0.000351 0.078140 -0.048095 2.69508 11.74292 6.07325 -0.004122 0.062701 -0.013598 2.65292 5.80828 10.21618 0.003753 -0.000595 -0.002690 4.61023 11.77763 7.48561 -0.009756 0.001276 -0.004117 4.56718 5.82628 8.82793 0.001457 -0.001261 0.002382 4.53161 16.78678 8.05620 -0.087472 -0.049547 0.053206 2.55901 15.00542 5.67211 -0.127518 -0.234588 0.199805 0.86728 14.92955 2.25883 -0.003870 0.004393 -0.010949 2.56597 4.51046 5.85507 0.002396 0.006926 0.002103 0.64795 4.49568 2.33991 0.002671 -0.000049 -0.000294 2.78729 14.93054 0.50613 0.011562 -0.007468 0.004885 0.83712 15.29988 8.47084 -0.011255 0.444423 -0.365465 2.56607 4.50400 0.44495 0.002241 0.001265 0.000787 0.65130 4.55945 7.73574 0.001740 0.002166 0.000228 6.69675 14.96753 5.85381 0.110246 0.049880 0.020407 4.72662 14.97975 2.27264 0.013925 -0.000673 -0.017197 6.39558 4.52314 5.86003 0.001718 -0.001695 0.000106 4.48322 4.51210 2.33967 0.001209 -0.000480 -0.002014 6.60235 14.94668 0.47323 0.003141 -0.003076 0.011004 4.56852 15.11918 8.05527 -0.033291 0.053934 0.038045 6.39770 4.50384 0.44315 0.001884 0.000763 0.000402 4.48093 4.53996 7.74060 0.002772 0.000071 -0.000181 0.10035 15.05372 1.61465 -0.011970 0.004289 -0.011042 7.15529 4.44102 6.51280 0.001893 -0.000968 -0.000278 1.40666 4.40583 1.68848 0.001650 -0.002120 -0.000384 2.01921 15.04795 1.15890 0.004798 0.004547 -0.000502 0.82792 15.86455 7.63429 0.154080 -0.116393 0.148449 7.15633 4.41084 1.09447 0.001697 -0.001965 -0.000906 1.41429 4.46090 7.08875 0.001196 -0.001444 -0.000038 7.29957 15.74925 5.78697 -0.058927 -0.007281 -0.023744 3.94845 15.08543 1.63684 -0.007701 0.011860 0.016120 3.32455 4.42550 6.50827 0.003279 -0.000518 -0.000446 5.24162 4.41977 1.68808 0.001469 -0.000729 0.000036 5.84858 15.05545 1.14423 -0.025736 0.021050 0.013864 3.32474 4.41511 1.09669 0.001167 -0.001488 0.000074 5.24223 4.45002 7.09033 0.001994 -0.003842 -0.000109 3.38120 19.05384 7.03166 -0.072107 -0.047284 0.095317 3.41307 17.43847 6.98102 0.018129 0.060350 0.001708 6.04416 17.23478 7.81209 -0.109310 0.040553 -0.040439 2.02603 17.27287 4.25596 0.040869 0.124536 0.027279 4.15705 17.21990 9.54767 0.052231 -0.044245 0.104701 1.06963 16.78961 6.35954 0.049976 -0.157184 0.057232 3.34229 20.02101 7.16583 0.017853 0.213285 -0.023945 4.23879 16.66720 4.93143 0.080317 -0.168051 -0.301994 ----------------------------------------------------------------------------------- total drift: 0.018346 -0.003021 0.061585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.9569787311 eV energy without entropy= -445.8785903588 energy(sigma->0) = -445.93084927 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.715 3 0.725 0.925 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.919 0.173 1.797 6 0.714 0.920 0.153 1.786 7 0.727 0.939 0.059 1.725 8 0.707 0.914 0.148 1.769 9 0.727 0.939 0.060 1.726 10 0.706 0.916 0.149 1.771 11 0.598 0.900 0.464 1.962 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.717 14 0.726 0.921 0.056 1.703 15 0.723 0.916 0.059 1.699 16 0.719 0.903 0.153 1.776 17 0.709 0.909 0.189 1.807 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.773 20 0.727 0.910 0.054 1.691 21 0.706 0.914 0.149 1.769 22 0.724 0.925 0.057 1.706 23 0.723 0.929 0.061 1.714 24 0.725 0.924 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.706 0.927 0.186 1.818 27 0.714 0.904 0.152 1.770 28 0.727 0.938 0.059 1.724 29 0.706 0.914 0.148 1.769 30 0.728 0.929 0.058 1.715 31 0.707 0.915 0.148 1.770 32 0.725 0.927 0.057 1.709 33 0.723 0.930 0.062 1.714 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.718 0.906 0.154 1.778 37 0.707 0.902 0.175 1.784 38 0.727 0.919 0.055 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.950 0.480 2.059 43 1.242 2.964 0.006 4.212 44 1.247 2.938 0.009 4.195 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.937 0.009 4.194 48 1.240 2.956 0.008 4.204 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.243 2.946 0.009 4.199 52 1.247 2.939 0.009 4.195 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.936 0.009 4.193 56 1.238 2.964 0.005 4.206 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.135 0.006 0.000 0.141 63 0.131 0.006 0.000 0.137 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.140 0.006 0.000 0.146 67 0.136 0.006 0.000 0.142 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.135 0.006 0.000 0.141 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.132 0.007 0.000 0.140 74 1.009 2.080 0.006 3.095 75 1.475 3.748 0.006 5.228 76 1.473 3.752 0.005 5.230 77 1.474 3.749 0.006 5.229 78 1.471 3.738 0.003 5.212 79 1.471 3.744 0.007 5.222 80 1.476 3.729 0.004 5.210 -------------------------------------------------- tot 61.80 110.36 5.05 177.22 total amount of memory used by VASP MPI-rank0 810217. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9202. 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): 809.992 User time (sec): 808.161 System time (sec): 1.832 Elapsed time (sec): 810.019 Maximum memory used (kb): 1583248. Average memory used (kb): N/A Minor page faults: 169718 Major page faults: 0 Voluntary context switches: 8423