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 13:44:50 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 0.307 0.063- 13 2.36 3 2.37 24 2.37 19 2.38 2 0.849 0.385 0.444- 25 2.35 4 2.35 12 2.35 18 2.37 3 0.099 0.307 0.193- 4 2.36 1 2.37 22 2.37 10 2.38 4 0.099 0.383 0.318- 9 2.34 2 2.35 23 2.36 3 2.36 5 0.857 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.307- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.848 0.459 0.066- 13 2.34 30 2.35 9 2.36 16 2.36 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.192- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.323 0.657 0.521- 76 1.57 43 1.60 78 1.62 74 1.76 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.848 0.537 0.949- 55 1.69 37 2.35 17 2.36 7 2.36 17 0.099 0.543 0.824- 48 1.63 16 2.36 36 2.36 20 2.44 18 0.850 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.44 21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.349 0.307 0.063- 33 2.36 24 2.37 3 2.37 39 2.38 23 0.349 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38 24 0.599 0.307 0.193- 25 2.36 1 2.37 22 2.37 31 2.38 25 0.600 0.383 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.354 0.540 0.433- 43 1.67 27 2.35 6 2.36 38 2.39 27 0.607 0.539 0.309- 52 1.68 26 2.35 5 2.36 30 2.37 28 0.352 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.601 0.459 0.195- 25 2.34 7 2.35 28 2.36 27 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.38 32 0.348 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 35 2.36 15 2.36 22 2.36 34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38 36 0.349 0.537 0.950- 47 1.69 37 2.34 28 2.35 17 2.36 37 0.597 0.540 0.825- 56 1.68 36 2.34 16 2.35 40 2.39 38 0.350 0.463 0.563- 40 2.37 20 2.37 23 2.38 26 2.39 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.692- 38 2.37 18 2.37 35 2.38 37 2.39 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.608 0.660 0.741- 77 1.59 75 1.59 56 1.61 74 1.78 43 0.358 0.595 0.518- 11 1.60 26 1.67 44 0.112 0.590 0.211- 59 1.01 6 1.69 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.046- 62 1.01 36 1.69 48 0.134 0.601 0.762- 63 0.98 17 1.63 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.854 0.594 0.529- 66 0.98 5 1.66 52 0.614 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.590 0.044- 70 1.01 16 1.69 56 0.591 0.596 0.743- 42 1.61 37 1.68 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.601- 53 1.01 61 0.183 0.174 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.045 0.623 0.724- 48 0.98 64 0.933 0.174 0.101- 57 1.00 65 0.184 0.175 0.654- 50 1.01 66 0.945 0.621 0.523- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.175 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.763 0.594 0.104- 55 1.01 71 0.433 0.174 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.433 0.753 0.654- 79 0.90 74 0.479 0.686 0.619- 80 1.57 11 1.76 42 1.78 75 0.805 0.678 0.720- 42 1.59 76 0.343 0.677 0.384- 11 1.57 77 0.549 0.681 0.872- 42 1.59 78 0.124 0.669 0.565- 11 1.62 79 0.423 0.787 0.675- 73 0.90 80 0.583 0.721 0.523- 74 1.57 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) 0.848608630 0.307312660 0.063155820 0.849153200 0.385161810 0.444401170 0.098563820 0.307117480 0.192613300 0.098602820 0.383306310 0.317788550 0.856549370 0.541396500 0.436418370 0.102986820 0.537392760 0.307245770 0.847822980 0.458601210 0.066228590 0.845114540 0.229478270 0.442024130 0.099342980 0.458443780 0.191833260 0.094942570 0.228709840 0.314050760 0.322837300 0.656988760 0.520703580 0.849009040 0.307794970 0.564851670 0.849223410 0.383950200 0.939057610 0.098775110 0.308409770 0.693873080 0.099670850 0.386539730 0.812855680 0.848159750 0.537220070 0.948661670 0.099165590 0.542919020 0.823884260 0.850399490 0.463994220 0.562060860 0.845152140 0.228684690 0.942509310 0.099120080 0.464824570 0.691330000 0.095227590 0.229647350 0.815002180 0.348674640 0.307300180 0.063216060 0.349305520 0.384876230 0.443685160 0.598693990 0.307427080 0.192673330 0.599723090 0.383483060 0.318207720 0.353894750 0.539674840 0.432843730 0.606728750 0.538805500 0.309413650 0.351653580 0.458613000 0.067529540 0.345026710 0.229240270 0.441825990 0.600780250 0.459272920 0.195111670 0.595123530 0.228956500 0.314092120 0.348443250 0.307561170 0.564775690 0.349904060 0.384053260 0.939585420 0.598732270 0.308048650 0.693188020 0.599488910 0.386059730 0.812355360 0.348918230 0.536759350 0.950318750 0.596950280 0.539841480 0.824685580 0.350176660 0.463433450 0.563436060 0.345123700 0.228681260 0.942659970 0.600715320 0.464564430 0.691591490 0.595073200 0.229422600 0.814952890 0.607806250 0.659755720 0.740506660 0.358071870 0.594731880 0.517748330 0.111896390 0.589808450 0.211449770 0.334056840 0.177903480 0.540944410 0.083742980 0.177005540 0.215941140 0.363221730 0.588942130 0.046248600 0.134317850 0.600779330 0.762118980 0.333875970 0.177091500 0.041087350 0.084079250 0.178852730 0.714376190 0.854039350 0.593848830 0.529013400 0.613535160 0.590544290 0.212043650 0.833878010 0.178204890 0.541311080 0.584093670 0.177277940 0.215901530 0.862269180 0.589619940 0.044031780 0.591177990 0.596228830 0.742734870 0.833990840 0.177128130 0.041011260 0.583918290 0.178528180 0.714606410 0.012431900 0.593483830 0.150747640 0.933199020 0.174944740 0.601483990 0.182877470 0.173531320 0.155830340 0.262654880 0.593506490 0.105637210 0.044790170 0.622917840 0.724458890 0.933061670 0.173650920 0.101193480 0.183623000 0.175316020 0.654479930 0.944882890 0.620981770 0.522715080 0.513717160 0.593845620 0.151167860 0.433235760 0.174568750 0.601178100 0.683122270 0.173753620 0.155711660 0.762975140 0.593713780 0.104452760 0.433002040 0.173667180 0.101218420 0.683386580 0.175153340 0.654571960 0.433187740 0.752671980 0.654268650 0.479033990 0.686155500 0.618507440 0.804912850 0.677569750 0.719874810 0.343395860 0.676795640 0.384132290 0.549067770 0.681022280 0.872176080 0.124368260 0.669092610 0.565240820 0.422974790 0.787160600 0.674805040 0.582611060 0.720710010 0.522625600 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) 0.84860863 0.30731266 0.06315582 0.84915320 0.38516181 0.44440117 0.09856382 0.30711748 0.19261330 0.09860282 0.38330631 0.31778855 0.85654937 0.54139650 0.43641837 0.10298682 0.53739276 0.30724577 0.84782298 0.45860121 0.06622859 0.84511454 0.22947827 0.44202413 0.09934298 0.45844378 0.19183326 0.09494257 0.22870984 0.31405076 0.32283730 0.65698876 0.52070358 0.84900904 0.30779497 0.56485167 0.84922341 0.38395020 0.93905761 0.09877511 0.30840977 0.69387308 0.09967085 0.38653973 0.81285568 0.84815975 0.53722007 0.94866167 0.09916559 0.54291902 0.82388426 0.85039949 0.46399422 0.56206086 0.84515214 0.22868469 0.94250931 0.09912008 0.46482457 0.69133000 0.09522759 0.22964735 0.81500218 0.34867464 0.30730018 0.06321606 0.34930552 0.38487623 0.44368516 0.59869399 0.30742708 0.19267333 0.59972309 0.38348306 0.31820772 0.35389475 0.53967484 0.43284373 0.60672875 0.53880550 0.30941365 0.35165358 0.45861300 0.06752954 0.34502671 0.22924027 0.44182599 0.60078025 0.45927292 0.19511167 0.59512353 0.22895650 0.31409212 0.34844325 0.30756117 0.56477569 0.34990406 0.38405326 0.93958542 0.59873227 0.30804865 0.69318802 0.59948891 0.38605973 0.81235536 0.34891823 0.53675935 0.95031875 0.59695028 0.53984148 0.82468558 0.35017666 0.46343345 0.56343606 0.34512370 0.22868126 0.94265997 0.60071532 0.46456443 0.69159149 0.59507320 0.22942260 0.81495289 0.60780625 0.65975572 0.74050666 0.35807187 0.59473188 0.51774833 0.11189639 0.58980845 0.21144977 0.33405684 0.17790348 0.54094441 0.08374298 0.17700554 0.21594114 0.36322173 0.58894213 0.04624860 0.13431785 0.60077933 0.76211898 0.33387597 0.17709150 0.04108735 0.08407925 0.17885273 0.71437619 0.85403935 0.59384883 0.52901340 0.61353516 0.59054429 0.21204365 0.83387801 0.17820489 0.54131108 0.58409367 0.17727794 0.21590153 0.86226918 0.58961994 0.04403178 0.59117799 0.59622883 0.74273487 0.83399084 0.17712813 0.04101126 0.58391829 0.17852818 0.71460641 0.01243190 0.59348383 0.15074764 0.93319902 0.17494474 0.60148399 0.18287747 0.17353132 0.15583034 0.26265488 0.59350649 0.10563721 0.04479017 0.62291784 0.72445889 0.93306167 0.17365092 0.10119348 0.18362300 0.17531602 0.65447993 0.94488289 0.62098177 0.52271508 0.51371716 0.59384562 0.15116786 0.43323576 0.17456875 0.60117810 0.68312227 0.17375362 0.15571166 0.76297514 0.59371378 0.10445276 0.43300204 0.17366718 0.10121842 0.68338658 0.17515334 0.65457196 0.43318774 0.75267198 0.65426865 0.47903399 0.68615550 0.61850744 0.80491285 0.67756975 0.71987481 0.34339586 0.67679564 0.38413229 0.54906777 0.68102228 0.87217608 0.12436826 0.66909261 0.56524082 0.42297479 0.78716060 0.67480504 0.58261106 0.72071001 0.52262560 position of ions in cartesian coordinates (Angst): 6.50297279 7.78306189 0.68443604 6.50714589 9.75468503 4.81609102 0.75530441 7.77811872 2.08740041 0.75560327 9.70769227 3.44395714 6.56382348 13.71151604 4.72957934 0.78919830 13.61011652 3.32970229 6.49695228 11.61462596 0.71773645 6.47619723 5.81181256 4.79033042 0.76127519 11.61063886 2.07894692 0.72755441 5.79235115 3.40344974 2.47393451 16.63902873 5.64300008 6.50604117 7.79527697 6.12144441 6.50768391 9.72399956 10.17681147 0.75692355 7.81084752 7.51968297 0.76378769 9.78958251 8.80912835 6.49953298 13.60574294 10.28089317 0.75991583 13.75007568 8.92864794 6.51669633 11.75121041 6.09119968 6.47648536 5.79171420 10.21421844 0.75956709 11.77224002 7.49212296 0.72973854 5.81609472 8.83239053 2.67192863 7.78274582 0.68508888 2.67676313 9.74745238 4.80833144 4.58785191 7.78595971 2.08805097 4.59573801 9.71216867 3.44849980 2.71193086 13.66791293 4.69084004 4.64942308 13.64589585 3.35319617 2.69475655 11.61492456 0.73183518 2.64397418 5.80578493 4.78818313 4.60383913 11.63163783 2.11447590 4.56049112 5.79859811 3.40389797 2.67015547 7.78935570 6.12062099 2.68134980 9.72660967 10.18253149 4.58814526 7.80170172 7.51225880 4.59394347 9.77742593 8.80370625 2.67379529 13.59407465 10.29885138 4.57448969 13.67213329 8.93733205 2.68343876 11.73700824 6.10610308 2.64471743 5.79162733 10.21585119 4.60334157 11.76565167 7.49495679 4.56010544 5.81040265 8.83185636 4.65768007 16.70910532 8.02506321 2.74394055 15.06229854 5.61097327 0.85747323 14.93760677 2.29153613 2.55991097 4.50561912 5.86235522 0.64173083 4.48287771 2.34021028 2.78340444 14.91566617 0.50120810 1.02929112 15.21545747 8.25928154 2.55852495 4.48505475 0.44527429 0.64430770 4.52966001 7.74188051 6.54458894 15.03993424 5.73305576 4.70158128 14.95624280 2.29797217 6.39009058 4.51325269 5.86632891 4.47596820 4.48977656 2.33978102 6.60765495 14.93283252 0.47718385 4.53025606 15.10021059 8.04921090 6.39095521 4.48598245 0.44444969 4.47462425 4.52144039 7.74437546 0.09526689 15.03069018 1.63369137 7.15119741 4.43068547 6.51843839 1.40140834 4.39488892 1.68877391 2.01275061 15.03126407 1.14481791 0.34323155 15.77614180 7.85114935 7.15014488 4.39791793 1.09666005 1.40712141 4.44008859 7.09276917 7.24073207 15.72710850 5.66479923 3.93666597 15.03985294 1.63824540 3.31992895 4.42116308 6.51512338 5.23483427 4.40051893 1.68748774 5.84675480 15.03651394 1.13198172 3.31813793 4.39832973 1.09693033 5.23685970 4.43596852 7.09376652 3.31956097 19.06232110 7.09047947 3.67088537 17.37771142 6.70292594 6.16812766 17.16026700 7.80147048 2.63147681 17.14066174 4.16294150 4.20756123 17.24770647 9.45199894 0.95304641 16.94557326 6.12566173 3.24129811 19.93578679 7.31303767 4.46460681 18.25284586 5.66382951 -------------------------------------------------------------------------------------------------------- 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 810247. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9232. 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 2371 Maximum index for augmentation-charges 4208 (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) : 0.2095193E+04 (-0.1161324E+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 = 23156.09412433 -Hartree energ DENC = -37330.00018453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27184322 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00558205 eigenvalues EBANDS = -541.25463739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2095.19291646 eV energy without entropy = 2095.19849851 energy(sigma->0) = 2095.19477714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2235161E+04 (-0.2143855E+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 = 23156.09412433 -Hartree energ DENC = -37330.00018453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27184322 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00344383 eigenvalues EBANDS = -2776.42470897 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -139.96812925 eV energy without entropy = -139.97157307 energy(sigma->0) = -139.96927719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3219328E+03 (-0.3187067E+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 = 23156.09412433 -Hartree energ DENC = -37330.00018453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27184322 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00321449 eigenvalues EBANDS = -3098.35723732 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.90088693 eV energy without entropy = -461.90410142 energy(sigma->0) = -461.90195842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.1266530E+02 (-0.1260466E+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 = 23156.09412433 -Hartree energ DENC = -37330.00018453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27184322 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00434626 eigenvalues EBANDS = -3111.02366915 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -474.56618699 eV energy without entropy = -474.57053325 energy(sigma->0) = -474.56763574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2072 total energy-change (2. order) :-0.4397383E+00 (-0.4395102E+00) number of electron 325.9999852 magnetization augmentation part 11.8283231 magnetization Broyden mixing: rms(total) = 0.42243E+01 rms(broyden)= 0.42202E+01 rms(prec ) = 0.43781E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37330.00018453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.27184322 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00585159 eigenvalues EBANDS = -3111.46491277 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.00592527 eV energy without entropy = -475.01177687 energy(sigma->0) = -475.00787580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.2941509E+02 (-0.1253975E+02) number of electron 325.9999863 magnetization augmentation part 9.5155630 magnetization Broyden mixing: rms(total) = 0.24795E+01 rms(broyden)= 0.24786E+01 rms(prec ) = 0.25065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0766 1.0766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37725.52399848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.07993923 PAW double counting = 19908.08535996 -19238.61747095 entropy T*S EENTRO = 0.00369329 eigenvalues EBANDS = -2705.59436109 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.59083951 eV energy without entropy = -445.59453280 energy(sigma->0) = -445.59207061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1256157E+00 (-0.1591273E+01) number of electron 325.9999863 magnetization augmentation part 8.9432838 magnetization Broyden mixing: rms(total) = 0.10474E+01 rms(broyden)= 0.10472E+01 rms(prec ) = 0.10726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2003 1.2003 1.2003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37796.68964289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 368.04033814 PAW double counting = 28304.95952817 -27635.61105598 entropy T*S EENTRO = 0.00548199 eigenvalues EBANDS = -2640.39710319 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71645523 eV energy without entropy = -445.72193721 energy(sigma->0) = -445.71828256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.5153437E+00 (-0.1892243E+00) number of electron 325.9999862 magnetization augmentation part 9.1656220 magnetization Broyden mixing: rms(total) = 0.44718E+00 rms(broyden)= 0.44713E+00 rms(prec ) = 0.46083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 1.0418 1.0418 2.3363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37812.49286359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 369.92014625 PAW double counting = 31628.50213791 -30958.88648937 entropy T*S EENTRO = 0.02059199 eigenvalues EBANDS = -2626.24063325 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.20111153 eV energy without entropy = -445.22170352 energy(sigma->0) = -445.20797553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.2762988E-01 (-0.5492206E-01) number of electron 325.9999861 magnetization augmentation part 9.2789311 magnetization Broyden mixing: rms(total) = 0.16065E+00 rms(broyden)= 0.16005E+00 rms(prec ) = 0.17898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2526 2.3732 1.0381 1.0381 0.5610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37861.51501247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03863260 PAW double counting = 34650.17123885 -33980.76922202 entropy T*S EENTRO = -0.02858599 eigenvalues EBANDS = -2581.04653115 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17348166 eV energy without entropy = -445.14489567 energy(sigma->0) = -445.16395299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2264 total energy-change (2. order) : 0.1323575E-01 (-0.8776448E-02) number of electron 325.9999863 magnetization augmentation part 9.2132934 magnetization Broyden mixing: rms(total) = 0.79780E-01 rms(broyden)= 0.79129E-01 rms(prec ) = 0.86404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2349 2.4969 1.1272 1.0778 1.0778 0.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37866.86420448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.45824143 PAW double counting = 34788.78947119 -34119.41294149 entropy T*S EENTRO = 0.02096929 eigenvalues EBANDS = -2576.12778039 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16024591 eV energy without entropy = -445.18121520 energy(sigma->0) = -445.16723567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.4472017E-02 (-0.5366748E-02) number of electron 325.9999863 magnetization augmentation part 9.1771563 magnetization Broyden mixing: rms(total) = 0.54515E-01 rms(broyden)= 0.54481E-01 rms(prec ) = 0.60155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 2.4755 1.8148 1.0082 1.0082 0.8355 0.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37873.91360046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.89471699 PAW double counting = 35030.41951123 -34361.00570379 entropy T*S EENTRO = 0.01732101 eigenvalues EBANDS = -2569.55296144 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16471792 eV energy without entropy = -445.18203893 energy(sigma->0) = -445.17049159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.9700737E-03 (-0.1657954E-02) number of electron 325.9999862 magnetization augmentation part 9.1928623 magnetization Broyden mixing: rms(total) = 0.21644E-01 rms(broyden)= 0.21554E-01 rms(prec ) = 0.24488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 2.4952 2.0832 1.0473 1.0473 0.9846 0.7222 0.4504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37874.86571689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.87975691 PAW double counting = 34910.70631080 -34241.18916193 entropy T*S EENTRO = 0.00480403 eigenvalues EBANDS = -2568.67767944 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16568800 eV energy without entropy = -445.17049203 energy(sigma->0) = -445.16728934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.2393424E-02 (-0.7127272E-03) number of electron 325.9999862 magnetization augmentation part 9.2046976 magnetization Broyden mixing: rms(total) = 0.14407E-01 rms(broyden)= 0.14388E-01 rms(prec ) = 0.17060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2809 2.6238 2.2959 1.0052 1.0052 0.9810 0.9810 0.9122 0.4432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37875.78613954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90074275 PAW double counting = 34849.70634081 -34180.17095757 entropy T*S EENTRO = 0.00322451 eigenvalues EBANDS = -2567.79729092 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16808142 eV energy without entropy = -445.17130593 energy(sigma->0) = -445.16915626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1723240E-02 (-0.1502504E-03) number of electron 325.9999862 magnetization augmentation part 9.2023822 magnetization Broyden mixing: rms(total) = 0.60014E-02 rms(broyden)= 0.59933E-02 rms(prec ) = 0.87123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3011 2.7867 2.4016 1.2739 1.0221 1.0221 0.9424 0.9424 0.8745 0.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37877.47628977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98074898 PAW double counting = 34845.41949421 -34175.88443217 entropy T*S EENTRO = 0.00488445 eigenvalues EBANDS = -2566.19020890 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.16980466 eV energy without entropy = -445.17468911 energy(sigma->0) = -445.17143281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1863169E-02 (-0.7207910E-04) number of electron 325.9999862 magnetization augmentation part 9.2005997 magnetization Broyden mixing: rms(total) = 0.40776E-02 rms(broyden)= 0.40719E-02 rms(prec ) = 0.61464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 2.8921 2.4243 1.6167 1.0282 1.0282 0.9209 0.9209 0.9921 0.4443 0.7740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37878.42013006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.01518831 PAW double counting = 34842.87075719 -34173.33653673 entropy T*S EENTRO = 0.00595362 eigenvalues EBANDS = -2565.28289869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17166783 eV energy without entropy = -445.17762145 energy(sigma->0) = -445.17365237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.1431554E-02 (-0.2163265E-04) number of electron 325.9999862 magnetization augmentation part 9.2011469 magnetization Broyden mixing: rms(total) = 0.32228E-02 rms(broyden)= 0.32215E-02 rms(prec ) = 0.47712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 3.1239 2.4453 1.8792 0.9820 0.9820 1.2127 1.0795 1.0795 0.4442 0.8521 0.8521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37878.87372386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02873582 PAW double counting = 34837.56495409 -34168.03452207 entropy T*S EENTRO = 0.00597696 eigenvalues EBANDS = -2564.84051886 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17309939 eV energy without entropy = -445.17907635 energy(sigma->0) = -445.17509171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2009310E-02 (-0.2712668E-04) number of electron 325.9999862 magnetization augmentation part 9.2017048 magnetization Broyden mixing: rms(total) = 0.20034E-02 rms(broyden)= 0.20019E-02 rms(prec ) = 0.28773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 3.5003 2.6568 2.2662 1.4434 0.9548 0.9548 1.0449 1.0449 0.4442 0.8987 0.8987 0.7976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.31056320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03819492 PAW double counting = 34837.35195636 -34167.82390258 entropy T*S EENTRO = 0.00579788 eigenvalues EBANDS = -2564.41259060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17510870 eV energy without entropy = -445.18090657 energy(sigma->0) = -445.17704132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.1169437E-02 (-0.1753119E-04) number of electron 325.9999862 magnetization augmentation part 9.2021974 magnetization Broyden mixing: rms(total) = 0.15575E-02 rms(broyden)= 0.15565E-02 rms(prec ) = 0.19679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 4.4652 2.6848 2.3539 1.4673 0.4442 1.0303 1.0303 1.0902 1.0902 0.9006 0.8137 0.8761 0.8761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.43954449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03762880 PAW double counting = 34838.79503582 -34169.26673724 entropy T*S EENTRO = 0.00573816 eigenvalues EBANDS = -2564.28439772 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17627813 eV energy without entropy = -445.18201630 energy(sigma->0) = -445.17819085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.5524336E-03 (-0.9864202E-05) number of electron 325.9999862 magnetization augmentation part 9.2022713 magnetization Broyden mixing: rms(total) = 0.11292E-02 rms(broyden)= 0.11279E-02 rms(prec ) = 0.13403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5160 5.0234 2.7167 2.4802 1.4611 1.4611 0.4442 0.9825 0.9825 1.0229 1.0229 0.8284 0.9220 0.9383 0.9383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.50305754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04017826 PAW double counting = 34842.51520468 -34172.98582570 entropy T*S EENTRO = 0.00580467 eigenvalues EBANDS = -2564.22513347 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17683057 eV energy without entropy = -445.18263524 energy(sigma->0) = -445.17876546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.1959418E-03 (-0.2077957E-05) number of electron 325.9999862 magnetization augmentation part 9.2018666 magnetization Broyden mixing: rms(total) = 0.87032E-03 rms(broyden)= 0.86786E-03 rms(prec ) = 0.10163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 5.9531 2.8868 2.4949 1.4193 1.4193 0.4442 1.0432 1.0432 1.1656 1.1656 0.9651 0.9651 1.0778 0.8073 0.8073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.47199289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04163588 PAW double counting = 34844.90054546 -34175.37275945 entropy T*S EENTRO = 0.00609801 eigenvalues EBANDS = -2564.25655205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17702651 eV energy without entropy = -445.18312452 energy(sigma->0) = -445.17905918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1592 total energy-change (2. order) :-0.1493904E-03 (-0.2781057E-05) number of electron 325.9999862 magnetization augmentation part 9.2019787 magnetization Broyden mixing: rms(total) = 0.74485E-03 rms(broyden)= 0.74404E-03 rms(prec ) = 0.81609E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5720 6.4330 2.9781 2.4485 1.9068 1.2069 1.2069 0.4442 1.1771 1.0401 1.0401 0.9082 0.9082 0.8133 0.8133 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.36203165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03815214 PAW double counting = 34844.11293733 -34174.58459212 entropy T*S EENTRO = 0.00593199 eigenvalues EBANDS = -2564.36357212 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17717590 eV energy without entropy = -445.18310789 energy(sigma->0) = -445.17915323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.3710419E-04 (-0.5686823E-06) number of electron 325.9999862 magnetization augmentation part 9.2020751 magnetization Broyden mixing: rms(total) = 0.55257E-03 rms(broyden)= 0.55241E-03 rms(prec ) = 0.61754E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6176 6.8879 3.1065 2.3714 2.3714 1.1032 1.1032 1.3317 1.3317 0.4442 1.0026 1.0026 0.9633 0.9633 0.9685 0.8848 0.8848 0.7780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.30641205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03623830 PAW double counting = 34843.44987583 -34173.92086035 entropy T*S EENTRO = 0.00588932 eigenvalues EBANDS = -2564.41794258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17721300 eV energy without entropy = -445.18310232 energy(sigma->0) = -445.17917611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.5243246E-04 (-0.1109081E-05) number of electron 325.9999862 magnetization augmentation part 9.2021505 magnetization Broyden mixing: rms(total) = 0.36098E-03 rms(broyden)= 0.36045E-03 rms(prec ) = 0.40247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5908 7.1096 3.1022 2.5627 2.3947 1.0871 1.0871 1.3427 0.4442 0.9846 0.9846 1.1004 1.1004 0.9243 0.9243 0.9572 0.9572 0.7860 0.7860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.23690407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03522085 PAW double counting = 34843.35727610 -34173.82752801 entropy T*S EENTRO = 0.00592635 eigenvalues EBANDS = -2564.48725519 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17726544 eV energy without entropy = -445.18319178 energy(sigma->0) = -445.17924089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.1676596E-04 (-0.2305567E-06) number of electron 325.9999862 magnetization augmentation part 9.2020615 magnetization Broyden mixing: rms(total) = 0.31084E-03 rms(broyden)= 0.31070E-03 rms(prec ) = 0.34126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6189 7.2835 3.3547 2.6996 2.4183 1.4798 1.4798 1.0262 1.0262 0.4442 1.0907 1.0907 1.0184 1.0184 1.0075 1.0075 0.8675 0.8675 0.7893 0.7893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.22663585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03612955 PAW double counting = 34843.72752603 -34174.19806869 entropy T*S EENTRO = 0.00597003 eigenvalues EBANDS = -2564.49820181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17728220 eV energy without entropy = -445.18325223 energy(sigma->0) = -445.17927221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.2091307E-04 (-0.1790679E-06) number of electron 325.9999862 magnetization augmentation part 9.2020138 magnetization Broyden mixing: rms(total) = 0.18195E-03 rms(broyden)= 0.18186E-03 rms(prec ) = 0.20282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6525 7.5623 3.7274 2.8337 2.3249 2.1514 1.0944 1.0944 1.4846 0.4442 1.0198 1.0198 1.0557 1.0557 0.9516 0.9516 0.9444 0.8824 0.8824 0.7848 0.7848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.18707607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03594209 PAW double counting = 34843.58392020 -34174.05468866 entropy T*S EENTRO = 0.00596186 eigenvalues EBANDS = -2564.53736108 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17730311 eV energy without entropy = -445.18326497 energy(sigma->0) = -445.17929040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1048 total energy-change (2. order) :-0.1438523E-04 (-0.2236113E-06) number of electron 325.9999862 magnetization augmentation part 9.2019973 magnetization Broyden mixing: rms(total) = 0.18446E-03 rms(broyden)= 0.18430E-03 rms(prec ) = 0.19612E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6493 7.6864 4.0531 2.8675 2.3296 2.3296 1.0320 1.0320 1.0960 1.0960 0.4442 1.2756 1.0113 1.0113 1.0963 1.0963 0.9705 0.9705 0.9338 0.8201 0.7844 0.6976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.15245842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03578555 PAW double counting = 34843.30348483 -34173.77455135 entropy T*S EENTRO = 0.00596956 eigenvalues EBANDS = -2564.57154621 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17731750 eV energy without entropy = -445.18328706 energy(sigma->0) = -445.17930735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.4467831E-05 (-0.5711988E-07) number of electron 325.9999862 magnetization augmentation part 9.2019973 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23156.09412433 -Hartree energ DENC = -37879.13812971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.03569214 PAW double counting = 34843.36469936 -34173.83571226 entropy T*S EENTRO = 0.00597233 eigenvalues EBANDS = -2564.58584236 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.17732197 eV energy without entropy = -445.18329430 energy(sigma->0) = -445.17931275 -------------------------------------------------------------------------------------------------------- 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 -89.2296 2 -89.2639 3 -89.2303 4 -89.2489 5 -89.5556 6 -89.5296 7 -89.1678 8 -89.5991 9 -89.1623 10 -89.5925 11 -91.6099 12 -89.2036 13 -89.2452 14 -89.2155 15 -89.2988 16 -89.5127 17 -89.5317 18 -89.2380 19 -89.5876 20 -89.2531 21 -89.5974 22 -89.2263 23 -89.2916 24 -89.2278 25 -89.2346 26 -89.7442 27 -89.5001 28 -89.1127 29 -89.6035 30 -89.1465 31 -89.5924 32 -89.2127 33 -89.2438 34 -89.2140 35 -89.2974 36 -89.4189 37 -89.7439 38 -89.2912 39 -89.5865 40 -89.3103 41 -89.5997 42 -91.4821 43 -76.8922 44 -76.4429 45 -76.4234 46 -76.4252 47 -76.3383 48 -76.5424 49 -76.4234 50 -76.4254 51 -76.4336 52 -76.3813 53 -76.4175 54 -76.4221 55 -76.4352 56 -76.8328 57 -76.4241 58 -76.4211 59 -39.6538 60 -39.7295 61 -39.7604 62 -39.5718 63 -40.5552 64 -39.7568 65 -39.7343 66 -40.4880 67 -39.5408 68 -39.7384 69 -39.7564 70 -39.6498 71 -39.7594 72 -39.7283 73 -40.5202 74 -71.0761 75 -81.6808 76 -81.5553 77 -81.3652 78 -82.1678 79 -79.3913 80 -81.5746 E-fermi : -0.0045 XC(G=0): -5.5325 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -26.3810 2.00000 2 -26.0140 2.00000 3 -25.7602 2.00000 4 -25.4231 2.00000 5 -25.2183 2.00000 6 -24.0704 2.00000 7 -21.2132 2.00000 8 -21.1605 2.00000 9 -21.1169 2.00000 10 -21.0391 2.00000 11 -20.8785 2.00000 12 -20.8356 2.00000 13 -20.7104 2.00000 14 -20.6287 2.00000 15 -20.6277 2.00000 16 -20.6270 2.00000 17 -20.6253 2.00000 18 -20.6229 2.00000 19 -20.6151 2.00000 20 -20.1867 2.00000 21 -20.1267 2.00000 22 -20.0619 2.00000 23 -16.6866 2.00000 24 -11.7951 2.00000 25 -11.1985 2.00000 26 -11.0477 2.00000 27 -10.7340 2.00000 28 -10.7152 2.00000 29 -10.5607 2.00000 30 -10.3414 2.00000 31 -10.3174 2.00000 32 -10.1609 2.00000 33 -10.0492 2.00000 34 -9.8286 2.00000 35 -9.8133 2.00000 36 -9.6979 2.00000 37 -9.6910 2.00000 38 -9.6548 2.00000 39 -9.5747 2.00000 40 -9.5650 2.00000 41 -9.4517 2.00000 42 -9.3037 2.00000 43 -9.1846 2.00000 44 -9.1266 2.00000 45 -9.0989 2.00000 46 -9.0472 2.00000 47 -8.8992 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0.005127 0.018227 0.049269 2.68135 9.72661 10.18253 -0.001103 -0.004371 -0.091699 4.58815 7.80170 7.51226 0.001835 0.009360 -0.057495 4.59394 9.77743 8.80371 -0.006069 0.006305 0.109056 2.67380 13.59407 10.29885 -0.133349 -0.092495 -0.017851 4.57449 13.67213 8.93733 -0.059789 -0.070768 -0.054721 2.68344 11.73701 6.10610 -0.041480 0.104275 0.066000 2.64472 5.79163 10.21585 0.001974 0.024017 -0.029367 4.60334 11.76565 7.49496 -0.015506 0.003164 -0.077405 4.56011 5.81040 8.83186 -0.002032 0.019189 0.034047 4.65768 16.70911 8.02506 0.050572 -0.448461 -0.256308 2.74394 15.06230 5.61097 -0.335693 -0.264257 0.321440 0.85747 14.93761 2.29154 -0.019802 0.119831 -0.040267 2.55991 4.50562 5.86236 0.012306 -0.032275 0.021064 0.64173 4.48288 2.34021 0.014099 -0.034879 -0.015989 2.78340 14.91567 0.50121 -0.000180 0.120564 0.079851 1.02929 15.21546 8.25928 0.045822 0.864173 -0.518995 2.55852 4.48505 0.44527 0.014004 -0.033719 0.016677 0.64431 4.52966 7.74188 0.014714 -0.037677 -0.016594 6.54459 15.03993 5.73306 0.125277 0.303541 0.134898 4.70158 14.95624 2.29797 0.014789 0.096547 -0.077739 6.39009 4.51325 5.86633 0.012448 -0.036768 0.019763 4.47597 4.48978 2.33978 0.012721 -0.034752 -0.016303 6.60765 14.93283 0.47718 -0.064113 0.142128 0.077881 4.53026 15.10021 8.04921 -0.008951 0.230801 -0.080681 6.39096 4.48598 0.44445 0.014303 -0.032995 0.014861 4.47462 4.52144 7.74438 0.014351 -0.034767 -0.016849 0.09527 15.03069 1.63369 0.007673 -0.045778 0.018475 7.15120 4.43069 6.51844 -0.006272 0.018079 -0.003787 1.40141 4.39489 1.68877 -0.008666 0.017578 0.003966 2.01275 15.03126 1.14482 0.046456 -0.028515 -0.019821 0.34323 15.77614 7.85115 -0.070012 -0.149682 0.154254 7.15014 4.39792 1.09666 -0.009117 0.017254 -0.005520 1.40712 4.44009 7.09277 -0.007935 0.015570 0.002900 7.24073 15.72711 5.66480 -0.244855 -0.156450 -0.097910 3.93667 15.03985 1.63825 -0.003834 -0.053141 0.053100 3.31993 4.42116 6.51512 -0.005281 0.021883 -0.005469 5.23483 4.40052 1.68749 -0.008273 0.020963 0.006364 5.84675 15.03651 1.13198 -0.033458 0.015076 0.052397 3.31814 4.39833 1.09693 -0.008982 0.018270 -0.003765 5.23686 4.43597 7.09377 -0.007462 0.015955 0.003937 3.31956 19.06232 7.09048 0.116374 -2.529298 -0.520921 3.67089 17.37771 6.70293 0.376571 0.720649 -0.977566 6.16813 17.16027 7.80147 0.001832 0.125280 -0.044386 2.63148 17.14066 4.16294 -0.218371 0.622560 -0.403330 4.20756 17.24771 9.45200 -0.120440 0.275949 -0.274821 0.95305 16.94557 6.12566 0.611616 0.142902 -0.242356 3.24130 19.93579 7.31304 -0.403685 3.071327 0.871271 4.46461 18.25285 5.66383 -0.340905 -1.214188 1.329749 ----------------------------------------------------------------------------------- total drift: 0.031927 -0.015510 0.001871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.1773219675 eV energy without entropy= -445.1832943015 energy(sigma->0) = -445.17931275 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.723 0.926 0.057 1.707 2 0.722 0.929 0.061 1.713 3 0.723 0.927 0.057 1.707 4 0.722 0.933 0.062 1.717 5 0.704 0.926 0.159 1.789 6 0.707 0.931 0.151 1.789 7 0.724 0.942 0.060 1.725 8 0.706 0.916 0.148 1.770 9 0.723 0.942 0.060 1.725 10 0.706 0.917 0.148 1.771 11 0.627 0.952 0.488 2.067 12 0.724 0.928 0.057 1.710 13 0.722 0.932 0.062 1.717 14 0.724 0.926 0.057 1.707 15 0.722 0.922 0.060 1.705 16 0.709 0.929 0.151 1.790 17 0.705 0.927 0.171 1.803 18 0.723 0.925 0.057 1.705 19 0.706 0.918 0.148 1.772 20 0.724 0.914 0.055 1.692 21 0.706 0.916 0.148 1.770 22 0.723 0.926 0.057 1.707 23 0.722 0.926 0.061 1.710 24 0.723 0.927 0.057 1.707 25 0.722 0.935 0.063 1.720 26 0.706 0.913 0.155 1.774 27 0.708 0.927 0.152 1.787 28 0.723 0.945 0.060 1.728 29 0.706 0.916 0.148 1.770 30 0.724 0.943 0.060 1.727 31 0.706 0.917 0.148 1.771 32 0.724 0.928 0.057 1.709 33 0.722 0.931 0.062 1.715 34 0.724 0.927 0.057 1.708 35 0.722 0.924 0.060 1.707 36 0.709 0.934 0.151 1.794 37 0.706 0.912 0.151 1.769 38 0.722 0.922 0.056 1.700 39 0.706 0.918 0.148 1.772 40 0.722 0.921 0.056 1.699 41 0.706 0.916 0.148 1.770 42 0.621 0.942 0.482 2.045 43 1.237 2.979 0.006 4.222 44 1.247 2.936 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.246 2.937 0.009 4.192 48 1.244 2.954 0.010 4.209 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.188 51 1.245 2.940 0.010 4.195 52 1.247 2.935 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.967 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.149 0.006 0.000 0.156 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.148 0.006 0.000 0.154 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 0.138 0.006 0.000 0.144 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.157 0.009 0.001 0.168 74 0.992 2.031 0.013 3.035 75 1.474 3.753 0.006 5.232 76 1.476 3.754 0.006 5.237 77 1.476 3.745 0.006 5.227 78 1.474 3.747 0.005 5.226 79 1.471 3.777 0.009 5.258 80 1.499 3.598 0.006 5.102 -------------------------------------------------- tot 61.80 110.46 5.01 177.27 total amount of memory used by VASP MPI-rank0 810247. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9232. 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): 755.915 User time (sec): 754.311 System time (sec): 1.604 Elapsed time (sec): 755.960 Maximum memory used (kb): 1587756. Average memory used (kb): N/A Minor page faults: 167508 Major page faults: 0 Voluntary context switches: 8423