vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 17:12:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.37 7 0.849 0.459 0.065- 13 2.34 16 2.36 30 2.37 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.335 0.659 0.524- 76 1.59 78 1.63 43 1.65 74 1.68 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 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.37 17 0.101 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.228 0.943- 57 1.69 41 2.37 21 2.37 1 2.38 20 0.099 0.465 0.694- 18 2.38 15 2.38 38 2.39 17 2.39 21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.38 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.37 27 0.605 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.38 36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36 37 0.596 0.540 0.823- 56 1.63 36 2.36 16 2.37 40 2.38 38 0.349 0.464 0.563- 26 2.37 23 2.38 40 2.38 20 2.39 39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.693- 35 2.38 38 2.38 18 2.38 37 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39 42 0.603 0.660 0.741- 77 1.60 75 1.60 56 1.64 74 1.69 43 0.357 0.594 0.520- 26 1.64 11 1.65 44 0.111 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.047- 62 1.01 36 1.68 48 0.130 0.599 0.753- 63 0.98 17 1.66 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 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 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 0.589 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.744- 37 1.63 42 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.031 0.622 0.734- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.941 0.622 0.520- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.436 0.746 0.655- 79 0.92 74 0.465 0.685 0.633- 11 1.68 42 1.69 75 0.804 0.675 0.721- 42 1.60 76 0.362 0.679 0.386- 11 1.59 77 0.557 0.680 0.876- 42 1.60 78 0.128 0.669 0.551- 11 1.63 79 0.417 0.781 0.676- 73 0.92 80 0.596 0.747 0.508- 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) 0.848301190 0.307090780 0.062984720 0.848792470 0.385108590 0.444648550 0.098276940 0.307000970 0.193002790 0.098512980 0.383131420 0.317895800 0.855516350 0.541227320 0.436858490 0.104231840 0.537528700 0.307630730 0.849458780 0.458531600 0.064783090 0.844981220 0.229288780 0.442202970 0.099633460 0.458389740 0.193124940 0.094848800 0.228538490 0.313894200 0.334901330 0.658559540 0.524307080 0.848725400 0.307667700 0.564507810 0.849027420 0.383525490 0.938979030 0.098728540 0.308097180 0.693780930 0.099427130 0.386317630 0.812458640 0.849235180 0.537553790 0.948578760 0.100576180 0.541687470 0.823111660 0.850018650 0.464009380 0.562319660 0.844975260 0.228484610 0.942750130 0.099089740 0.465390480 0.693600620 0.095053310 0.229323400 0.814859640 0.348336350 0.307072130 0.063018490 0.348776800 0.385229860 0.444410160 0.598330350 0.307040490 0.192914960 0.599028260 0.383104200 0.317944220 0.354615170 0.540217500 0.434400150 0.605374860 0.538313560 0.308486220 0.350203730 0.458268140 0.066220360 0.344971970 0.229072040 0.442025900 0.600502770 0.458769980 0.194294710 0.595015430 0.228647370 0.313888800 0.348481760 0.307572790 0.564275600 0.349449960 0.383642890 0.939478130 0.598520700 0.307889730 0.693544290 0.599103890 0.385863330 0.812308170 0.348394740 0.536758010 0.951114660 0.596147950 0.540373220 0.822693020 0.349231450 0.464277180 0.562588630 0.345013710 0.228447210 0.942813190 0.599708280 0.464470150 0.692646350 0.594976470 0.229218290 0.814787680 0.602565030 0.659863300 0.740537760 0.356625430 0.593707390 0.519612920 0.111445450 0.589542340 0.211581910 0.333941800 0.177869260 0.541219900 0.083637970 0.176908690 0.215920480 0.362395200 0.588583300 0.046796610 0.129512330 0.599245530 0.752514930 0.333749430 0.176949600 0.041123930 0.083946480 0.178561110 0.714464780 0.853484490 0.593992690 0.526019920 0.614178410 0.589786410 0.211151200 0.833781510 0.178134230 0.541495650 0.583942200 0.177044780 0.215857430 0.861665670 0.589424870 0.044891450 0.595055210 0.595248490 0.743690780 0.833890810 0.176993860 0.041059510 0.583833750 0.178357500 0.714678060 0.011849060 0.593523060 0.151272210 0.933078410 0.174705240 0.601570560 0.182683090 0.173285590 0.155867760 0.262545170 0.593744210 0.106050850 0.031047610 0.622424800 0.734016800 0.932871560 0.173384770 0.101189520 0.183403390 0.174937440 0.654581840 0.941499820 0.621943640 0.520220530 0.513240970 0.593905210 0.151998630 0.433142620 0.174393680 0.601337170 0.682903760 0.173423480 0.155735140 0.761986110 0.594148250 0.105038020 0.432783160 0.173362010 0.101196060 0.683216680 0.174849910 0.654687170 0.435900470 0.746445000 0.655000710 0.465268910 0.684657840 0.632820510 0.804038840 0.674689560 0.720704140 0.362406640 0.678702400 0.386383170 0.556879770 0.680252400 0.876281280 0.128217610 0.668642240 0.551321650 0.416746380 0.781227280 0.676335830 0.596184710 0.746871860 0.507890640 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) 0.84830119 0.30709078 0.06298472 0.84879247 0.38510859 0.44464855 0.09827694 0.30700097 0.19300279 0.09851298 0.38313142 0.31789580 0.85551635 0.54122732 0.43685849 0.10423184 0.53752870 0.30763073 0.84945878 0.45853160 0.06478309 0.84498122 0.22928878 0.44220297 0.09963346 0.45838974 0.19312494 0.09484880 0.22853849 0.31389420 0.33490133 0.65855954 0.52430708 0.84872540 0.30766770 0.56450781 0.84902742 0.38352549 0.93897903 0.09872854 0.30809718 0.69378093 0.09942713 0.38631763 0.81245864 0.84923518 0.53755379 0.94857876 0.10057618 0.54168747 0.82311166 0.85001865 0.46400938 0.56231966 0.84497526 0.22848461 0.94275013 0.09908974 0.46539048 0.69360062 0.09505331 0.22932340 0.81485964 0.34833635 0.30707213 0.06301849 0.34877680 0.38522986 0.44441016 0.59833035 0.30704049 0.19291496 0.59902826 0.38310420 0.31794422 0.35461517 0.54021750 0.43440015 0.60537486 0.53831356 0.30848622 0.35020373 0.45826814 0.06622036 0.34497197 0.22907204 0.44202590 0.60050277 0.45876998 0.19429471 0.59501543 0.22864737 0.31388880 0.34848176 0.30757279 0.56427560 0.34944996 0.38364289 0.93947813 0.59852070 0.30788973 0.69354429 0.59910389 0.38586333 0.81230817 0.34839474 0.53675801 0.95111466 0.59614795 0.54037322 0.82269302 0.34923145 0.46427718 0.56258863 0.34501371 0.22844721 0.94281319 0.59970828 0.46447015 0.69264635 0.59497647 0.22921829 0.81478768 0.60256503 0.65986330 0.74053776 0.35662543 0.59370739 0.51961292 0.11144545 0.58954234 0.21158191 0.33394180 0.17786926 0.54121990 0.08363797 0.17690869 0.21592048 0.36239520 0.58858330 0.04679661 0.12951233 0.59924553 0.75251493 0.33374943 0.17694960 0.04112393 0.08394648 0.17856111 0.71446478 0.85348449 0.59399269 0.52601992 0.61417841 0.58978641 0.21115120 0.83378151 0.17813423 0.54149565 0.58394220 0.17704478 0.21585743 0.86166567 0.58942487 0.04489145 0.59505521 0.59524849 0.74369078 0.83389081 0.17699386 0.04105951 0.58383375 0.17835750 0.71467806 0.01184906 0.59352306 0.15127221 0.93307841 0.17470524 0.60157056 0.18268309 0.17328559 0.15586776 0.26254517 0.59374421 0.10605085 0.03104761 0.62242480 0.73401680 0.93287156 0.17338477 0.10118952 0.18340339 0.17493744 0.65458184 0.94149982 0.62194364 0.52022053 0.51324097 0.59390521 0.15199863 0.43314262 0.17439368 0.60133717 0.68290376 0.17342348 0.15573514 0.76198611 0.59414825 0.10503802 0.43278316 0.17336201 0.10119606 0.68321668 0.17484991 0.65468717 0.43590047 0.74644500 0.65500071 0.46526891 0.68465784 0.63282051 0.80403884 0.67468956 0.72070414 0.36240664 0.67870240 0.38638317 0.55687977 0.68025240 0.87628128 0.12821761 0.66864224 0.55132165 0.41674638 0.78122728 0.67633583 0.59618471 0.74687186 0.50789064 position of ions in cartesian coordinates (Angst): 6.50061685 7.77744251 0.68258179 6.50438158 9.75333717 4.81877194 0.75310602 7.77516797 2.09162142 0.75491482 9.70326297 3.44511944 6.55590734 13.70723135 4.73434904 0.79873901 13.61355936 3.33387420 6.50948758 11.61286301 0.70207119 6.47517559 5.80701350 4.79226856 0.76350117 11.60927023 2.09294519 0.72683584 5.78801151 3.40175306 2.56638238 16.67881062 5.68205215 6.50386761 7.79205370 6.11771791 6.50618202 9.71324326 10.17595988 0.75656667 7.80293080 7.51868432 0.76192004 9.78395756 8.80482552 6.50777411 13.61419480 10.27999465 0.77072532 13.71888520 8.92027507 6.51377792 11.75159436 6.09400436 6.47512991 5.78664693 10.21682827 0.75933459 11.78657237 7.51673026 0.72840302 5.80789029 8.83084578 2.66933628 7.77697018 0.68294776 2.67271150 9.75640848 4.81618845 4.58506531 7.77616886 2.09066958 4.59041346 9.70257359 3.44564418 2.71745151 13.68165645 4.70770737 4.63904809 13.63343688 3.34314537 2.68364620 11.60619057 0.71764726 2.64355470 5.80152430 4.79034961 4.60171278 11.61890027 2.10562229 4.55966274 5.79076902 3.40169454 2.67045058 7.78964999 6.11520139 2.67786999 9.71621656 10.18136876 4.58652398 7.79767688 7.51611979 4.59099302 9.77245187 8.80319484 2.66978373 13.59404071 10.30747686 4.56834136 13.68560024 8.91573816 2.67619552 11.75837672 6.09691926 2.64387456 5.78569973 10.21751167 4.59562452 11.76326391 7.50638858 4.55936419 5.80522826 8.83006593 4.61751608 16.71182991 8.02540024 2.73285633 15.03635210 5.63118031 0.85401763 14.93086721 2.29296817 2.55902941 4.50475245 5.86534077 0.64092613 4.48042486 2.33998638 2.77707066 14.90657837 0.50714703 0.99246594 15.17661214 8.15519995 2.55755526 4.48146096 0.44567072 0.64329027 4.52227438 7.74284058 6.54033700 15.04357767 5.70061464 4.70651057 14.93704858 2.28830045 6.38935109 4.51146314 5.86832915 4.47480747 4.48387151 2.33930309 6.60303020 14.92789214 0.48650032 4.55996758 15.07538231 8.05957034 6.39018867 4.48258190 0.44497259 4.47397641 4.51711772 7.74515195 0.09080053 15.03168372 1.63937627 7.15027316 4.42461985 6.51937657 1.39991879 4.38866551 1.68917944 2.01190989 15.03728461 1.14930063 0.23792094 15.76365497 7.95473091 7.14868805 4.39117736 1.09661714 1.40543852 4.43050059 7.09387359 7.21480727 15.75146902 5.63776514 3.93301688 15.04136213 1.64724867 3.31921521 4.41672922 6.51684726 5.23315980 4.39215774 1.68774220 5.83917576 15.04751741 1.13832433 3.31646063 4.39060094 1.09668801 5.23555774 4.42828379 7.09501508 3.34034889 18.90461536 7.09841299 3.56540218 17.33978139 6.85804040 6.16143003 17.08732273 7.81045815 2.77715832 17.18895272 4.18733487 4.26742537 17.22820833 9.49648806 0.98254437 16.93416710 5.97481606 3.19356918 19.78551834 7.32962724 4.56862305 18.91542610 5.50414292 -------------------------------------------------------------------------------------------------------- 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 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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 2350 Maximum index for augmentation-charges 4210 (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) : 0.2090001E+04 (-0.1161314E+05) number of electron 326.0000000 magnetization augmentation part 326.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -36886.55579496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66351190 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00052101 eigenvalues EBANDS = -542.66654014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.00142342 eV energy without entropy = 2090.00090241 energy(sigma->0) = 2090.00124975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2230965E+04 (-0.2139823E+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 = 22709.47237272 -Hartree energ DENC = -36886.55579496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66351190 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00984744 eigenvalues EBANDS = -2773.62144801 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.96385290 eV energy without entropy = -140.95400546 energy(sigma->0) = -140.96057042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3249964E+03 (-0.3215412E+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 = 22709.47237272 -Hartree energ DENC = -36886.55579496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66351190 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02936214 eigenvalues EBANDS = -3098.59835243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -465.96027201 eV energy without entropy = -465.93090988 energy(sigma->0) = -465.95048464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.1239502E+02 (-0.1234046E+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 = 22709.47237272 -Hartree energ DENC = -36886.55579496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66351190 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03087557 eigenvalues EBANDS = -3110.99185813 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.35529116 eV energy without entropy = -478.32441558 energy(sigma->0) = -478.34499930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.4759988E+00 (-0.4757595E+00) number of electron 325.9999984 magnetization augmentation part 12.2663887 magnetization Broyden mixing: rms(total) = 0.43023E+01 rms(broyden)= 0.42991E+01 rms(prec ) = 0.44989E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -36886.55579496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66351190 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03089454 eigenvalues EBANDS = -3111.46783792 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.83128992 eV energy without entropy = -478.80039537 energy(sigma->0) = -478.82099174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.3125224E+02 (-0.1463577E+02) number of electron 325.9999961 magnetization augmentation part 8.4245768 magnetization Broyden mixing: rms(total) = 0.38741E+01 rms(broyden)= 0.38720E+01 rms(prec ) = 0.41773E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5784 0.5784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37284.32468331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.37056886 PAW double counting = 19936.64710856 -19267.90001580 entropy T*S EENTRO = -0.01976130 eigenvalues EBANDS = -2702.70651773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.57905379 eV energy without entropy = -447.55929249 energy(sigma->0) = -447.57246669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7022952E+01 (-0.3139072E+02) number of electron 326.0000000 magnetization augmentation part 9.4490554 magnetization Broyden mixing: rms(total) = 0.21106E+01 rms(broyden)= 0.21079E+01 rms(prec ) = 0.22290E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7728 1.1534 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37316.20389148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.17301903 PAW double counting = 23910.70978619 -23240.68803976 entropy T*S EENTRO = -0.02936954 eigenvalues EBANDS = -2678.91775673 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.60200536 eV energy without entropy = -454.57263582 energy(sigma->0) = -454.59221551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1816 total energy-change (2. order) : 0.6053484E+01 (-0.9000741E+00) number of electron 326.0000001 magnetization augmentation part 9.5207247 magnetization Broyden mixing: rms(total) = 0.12863E+01 rms(broyden)= 0.12862E+01 rms(prec ) = 0.13974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1528 0.4429 0.9580 2.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37360.31876501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.50207948 PAW double counting = 29171.29713001 -28501.86045530 entropy T*S EENTRO = 0.01547159 eigenvalues EBANDS = -2632.53822937 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.54852167 eV energy without entropy = -448.56399326 energy(sigma->0) = -448.55367887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2490618E+01 (-0.2214483E+01) number of electron 325.9999991 magnetization augmentation part 9.0207492 magnetization Broyden mixing: rms(total) = 0.91459E+00 rms(broyden)= 0.91051E+00 rms(prec ) = 0.98916E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9334 2.0467 0.9875 0.4266 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37388.99253602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.60675644 PAW double counting = 35062.93603197 -34394.54552031 entropy T*S EENTRO = 0.01508685 eigenvalues EBANDS = -2606.43196940 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05790354 eV energy without entropy = -446.07299039 energy(sigma->0) = -446.06293249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.8254355E+00 (-0.4226999E+00) number of electron 325.9999984 magnetization augmentation part 8.9216258 magnetization Broyden mixing: rms(total) = 0.10047E+01 rms(broyden)= 0.10035E+01 rms(prec ) = 0.10621E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8268 1.9968 0.9822 0.4318 0.3617 0.3617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37389.76744650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.71009299 PAW double counting = 35209.02832761 -34540.52848574 entropy T*S EENTRO = 0.02443944 eigenvalues EBANDS = -2605.05364282 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.23246808 eV energy without entropy = -445.25690753 energy(sigma->0) = -445.24061456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.5494162E+00 (-0.5658232E-01) number of electron 325.9999989 magnetization augmentation part 9.0361504 magnetization Broyden mixing: rms(total) = 0.69141E+00 rms(broyden)= 0.69082E+00 rms(prec ) = 0.75129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8834 1.7695 0.9124 0.9124 0.9327 0.4582 0.3151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37389.00153651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.46070354 PAW double counting = 34901.10894182 -34232.35088645 entropy T*S EENTRO = 0.00465751 eigenvalues EBANDS = -2605.25917869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.68305186 eV energy without entropy = -444.68770937 energy(sigma->0) = -444.68460436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4222003E+00 (-0.1053006E+01) number of electron 325.9999996 magnetization augmentation part 9.4816534 magnetization Broyden mixing: rms(total) = 0.72195E+00 rms(broyden)= 0.71668E+00 rms(prec ) = 0.82768E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9081 2.1572 0.9663 0.9663 0.7632 0.7632 0.4429 0.2975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37387.53283716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.91045606 PAW double counting = 33960.19518874 -33290.85221379 entropy T*S EENTRO = -0.01486520 eigenvalues EBANDS = -2607.16522773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.10525215 eV energy without entropy = -445.09038695 energy(sigma->0) = -445.10029709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.8870664E+00 (-0.8878803E-01) number of electron 325.9999983 magnetization augmentation part 9.0287171 magnetization Broyden mixing: rms(total) = 0.51750E+00 rms(broyden)= 0.51321E+00 rms(prec ) = 0.55535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8415 2.1301 0.8010 0.8010 0.8799 0.8799 0.5431 0.3851 0.3116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37389.53850960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19538723 PAW double counting = 34932.82124768 -34263.61570726 entropy T*S EENTRO = -0.05850058 eigenvalues EBANDS = -2605.37635019 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.21818578 eV energy without entropy = -444.15968520 energy(sigma->0) = -444.19868559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.1243572E+00 (-0.1293518E+00) number of electron 325.9999993 magnetization augmentation part 9.2480692 magnetization Broyden mixing: rms(total) = 0.13323E+00 rms(broyden)= 0.13067E+00 rms(prec ) = 0.16019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9170 2.1479 1.7647 1.0352 0.6700 0.6700 0.7843 0.5016 0.3714 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37389.95711166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09677687 PAW double counting = 34798.58087035 -34129.23703380 entropy T*S EENTRO = -0.04261230 eigenvalues EBANDS = -2604.88896496 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.09382857 eV energy without entropy = -444.05121627 energy(sigma->0) = -444.07962447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.7068294E-01 (-0.4892597E-01) number of electron 325.9999986 magnetization augmentation part 9.2296415 magnetization Broyden mixing: rms(total) = 0.46058E+00 rms(broyden)= 0.45696E+00 rms(prec ) = 0.48486E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8965 2.1486 2.1486 0.7471 0.7471 0.8752 0.8752 0.5401 0.3955 0.3041 0.1840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37386.45882475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.25255767 PAW double counting = 34663.75277131 -33994.27628276 entropy T*S EENTRO = -0.08649798 eigenvalues EBANDS = -2608.70248193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16451151 eV energy without entropy = -444.07801352 energy(sigma->0) = -444.13567884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.1202032E+00 (-0.2908745E-01) number of electron 325.9999990 magnetization augmentation part 9.2432484 magnetization Broyden mixing: rms(total) = 0.16394E+00 rms(broyden)= 0.16146E+00 rms(prec ) = 0.17799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9029 1.9791 1.7060 1.7060 0.7546 0.7546 0.8075 0.8075 0.5109 0.3961 0.3061 0.2034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37384.72400299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22414549 PAW double counting = 34647.77537075 -33978.26310522 entropy T*S EENTRO = -0.07553739 eigenvalues EBANDS = -2610.33542588 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04430832 eV energy without entropy = -443.96877092 energy(sigma->0) = -444.01912919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3374642E-01 (-0.7192212E-02) number of electron 325.9999989 magnetization augmentation part 9.1931800 magnetization Broyden mixing: rms(total) = 0.42594E-01 rms(broyden)= 0.37338E-01 rms(prec ) = 0.41198E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 2.4981 2.1717 2.1717 0.7972 0.7972 0.9079 0.7340 0.7340 0.5317 0.4002 0.3061 0.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37384.46555130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30132543 PAW double counting = 34747.97833528 -34078.51463261 entropy T*S EENTRO = -0.05485066 eigenvalues EBANDS = -2610.67692782 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07805474 eV energy without entropy = -444.02320408 energy(sigma->0) = -444.05977119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2273964E-01 (-0.1554997E-02) number of electron 325.9999990 magnetization augmentation part 9.2131303 magnetization Broyden mixing: rms(total) = 0.41430E-01 rms(broyden)= 0.41150E-01 rms(prec ) = 0.48479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9818 2.5375 1.7901 1.7901 1.1896 1.0530 0.7865 0.7865 0.6989 0.6989 0.5241 0.4006 0.3060 0.2007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37385.48051919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40727642 PAW double counting = 34847.76879518 -34178.33643519 entropy T*S EENTRO = -0.05455707 eigenvalues EBANDS = -2609.75960146 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10079438 eV energy without entropy = -444.04623731 energy(sigma->0) = -444.08260869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.3227869E-04 (-0.6818965E-03) number of electron 325.9999989 magnetization augmentation part 9.1858744 magnetization Broyden mixing: rms(total) = 0.36234E-01 rms(broyden)= 0.35869E-01 rms(prec ) = 0.38663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9574 2.5151 1.8762 1.8762 1.2828 0.9698 0.7951 0.7951 0.7196 0.7196 0.4699 0.4699 0.4076 0.3060 0.2005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37384.34573362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40750726 PAW double counting = 34807.77468831 -34138.32200580 entropy T*S EENTRO = -0.06128864 eigenvalues EBANDS = -2610.90824110 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10082666 eV energy without entropy = -444.03953802 energy(sigma->0) = -444.08039712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.9036786E-03 (-0.1137653E-03) number of electron 325.9999989 magnetization augmentation part 9.1907268 magnetization Broyden mixing: rms(total) = 0.19736E-01 rms(broyden)= 0.19710E-01 rms(prec ) = 0.21951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0361 2.6514 2.3074 2.3074 1.1099 1.1099 0.7749 0.7749 0.9183 0.7385 0.7385 0.6602 0.5421 0.4015 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37383.94489309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40153567 PAW double counting = 34804.34313803 -34134.89245058 entropy T*S EENTRO = -0.05909904 eigenvalues EBANDS = -2611.30420826 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10173034 eV energy without entropy = -444.04263130 energy(sigma->0) = -444.08203066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.4511946E-02 (-0.1649354E-03) number of electron 325.9999989 magnetization augmentation part 9.1936715 magnetization Broyden mixing: rms(total) = 0.25936E-01 rms(broyden)= 0.25548E-01 rms(prec ) = 0.27546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0740 2.8454 2.3711 2.3711 1.3322 1.3322 0.7864 0.7864 0.9374 0.9374 0.7277 0.7277 0.5606 0.5606 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37383.20066573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41109025 PAW double counting = 34809.35885481 -34139.91512103 entropy T*S EENTRO = -0.05212064 eigenvalues EBANDS = -2612.06252688 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10624229 eV energy without entropy = -444.05412165 energy(sigma->0) = -444.08886874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.2206987E-02 (-0.1811522E-03) number of electron 325.9999989 magnetization augmentation part 9.2024411 magnetization Broyden mixing: rms(total) = 0.11417E-01 rms(broyden)= 0.11155E-01 rms(prec ) = 0.13408E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0802 3.2836 2.4272 1.9645 1.9645 1.0902 0.7846 0.7846 0.9357 0.9357 0.7237 0.7237 0.7137 0.5614 0.5614 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37382.49591509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40173176 PAW double counting = 34787.68548003 -34118.23698819 entropy T*S EENTRO = -0.05749205 eigenvalues EBANDS = -2612.75951267 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10844927 eV energy without entropy = -444.05095722 energy(sigma->0) = -444.08928526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.1413770E-02 (-0.3511422E-04) number of electron 325.9999989 magnetization augmentation part 9.2024078 magnetization Broyden mixing: rms(total) = 0.91008E-02 rms(broyden)= 0.90808E-02 rms(prec ) = 0.10571E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1111 3.9537 2.0934 2.0934 1.9069 1.1674 1.1674 1.1579 0.7865 0.7865 0.7407 0.7407 0.7025 0.7025 0.5455 0.5455 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37382.11734861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39833597 PAW double counting = 34782.20652935 -34112.75651602 entropy T*S EENTRO = -0.05765004 eigenvalues EBANDS = -2613.13746062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.10986304 eV energy without entropy = -444.05221300 energy(sigma->0) = -444.09064636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.8774546E-03 (-0.2304438E-04) number of electron 325.9999989 magnetization augmentation part 9.1991553 magnetization Broyden mixing: rms(total) = 0.41962E-02 rms(broyden)= 0.41539E-02 rms(prec ) = 0.45927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1848 4.5418 2.6658 2.0326 2.0326 1.3883 1.3883 0.7856 0.7856 0.9307 0.9307 0.7408 0.7408 0.7673 0.7673 0.5523 0.5523 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.90586112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.40425693 PAW double counting = 34790.95482377 -34121.50712100 entropy T*S EENTRO = -0.05663244 eigenvalues EBANDS = -2613.35445357 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11074050 eV energy without entropy = -444.05410806 energy(sigma->0) = -444.09186302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1584 total energy-change (2. order) :-0.7388100E-03 (-0.1056706E-04) number of electron 325.9999989 magnetization augmentation part 9.1996911 magnetization Broyden mixing: rms(total) = 0.59239E-02 rms(broyden)= 0.58840E-02 rms(prec ) = 0.64809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2624 5.6457 2.8154 2.2333 2.2333 1.4019 1.4019 1.0150 1.0150 0.7854 0.7854 0.9704 0.7295 0.7295 0.7310 0.7310 0.5575 0.5575 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.62466804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39876599 PAW double counting = 34791.53221271 -34122.08308566 entropy T*S EENTRO = -0.05776838 eigenvalues EBANDS = -2613.63118285 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11147931 eV energy without entropy = -444.05371093 energy(sigma->0) = -444.09222318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3039225E-03 (-0.1127284E-04) number of electron 325.9999989 magnetization augmentation part 9.1972474 magnetization Broyden mixing: rms(total) = 0.18198E-02 rms(broyden)= 0.17552E-02 rms(prec ) = 0.20696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 6.0068 2.8092 2.2149 2.2149 1.3834 1.3834 1.1600 1.1600 0.7859 0.7859 0.8049 0.8049 0.7257 0.7257 0.8414 0.8414 0.5596 0.5596 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.49322630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39799809 PAW double counting = 34794.53733698 -34125.08908653 entropy T*S EENTRO = -0.05694700 eigenvalues EBANDS = -2613.76210539 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11178323 eV energy without entropy = -444.05483623 energy(sigma->0) = -444.09280090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1176 total energy-change (2. order) :-0.1010017E-03 (-0.1421558E-05) number of electron 325.9999989 magnetization augmentation part 9.1977278 magnetization Broyden mixing: rms(total) = 0.90283E-03 rms(broyden)= 0.89501E-03 rms(prec ) = 0.10316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3255 6.6172 2.8627 2.4150 1.8236 1.8236 1.5595 1.2516 1.2516 1.0776 1.0776 0.7857 0.7857 0.8093 0.7326 0.7326 0.7640 0.7640 0.5599 0.5599 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.48759774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39844107 PAW double counting = 34795.01457615 -34125.56670441 entropy T*S EENTRO = -0.05689829 eigenvalues EBANDS = -2613.76794793 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11188423 eV energy without entropy = -444.05498595 energy(sigma->0) = -444.09291814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1200 total energy-change (2. order) :-0.9304424E-04 (-0.6717701E-06) number of electron 325.9999989 magnetization augmentation part 9.1976922 magnetization Broyden mixing: rms(total) = 0.64190E-03 rms(broyden)= 0.63414E-03 rms(prec ) = 0.70156E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 6.8751 3.0296 2.4654 2.1924 2.1924 1.4548 1.4548 1.0946 1.0946 0.7858 0.7858 0.9778 0.7277 0.7277 0.7952 0.7952 0.7706 0.7706 0.5598 0.5598 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.46217703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39898026 PAW double counting = 34795.53855986 -34126.09075654 entropy T*S EENTRO = -0.05711354 eigenvalues EBANDS = -2613.79371721 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11197728 eV energy without entropy = -444.05486373 energy(sigma->0) = -444.09293943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) :-0.3880185E-04 (-0.4829420E-06) number of electron 325.9999989 magnetization augmentation part 9.1981453 magnetization Broyden mixing: rms(total) = 0.75926E-03 rms(broyden)= 0.75429E-03 rms(prec ) = 0.84851E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3439 7.0147 3.0464 2.5360 2.0526 2.0526 1.4910 1.4910 1.1149 1.1149 0.7856 0.7856 1.0297 1.0297 0.9072 0.7300 0.7300 0.7624 0.7624 0.7896 0.5600 0.5600 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.46048521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39900173 PAW double counting = 34795.63174107 -34126.18407637 entropy T*S EENTRO = -0.05706060 eigenvalues EBANDS = -2613.79538362 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11201608 eV energy without entropy = -444.05495547 energy(sigma->0) = -444.09299588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1449567E-04 (-0.2592342E-06) number of electron 325.9999989 magnetization augmentation part 9.1976757 magnetization Broyden mixing: rms(total) = 0.49190E-03 rms(broyden)= 0.48771E-03 rms(prec ) = 0.54863E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 7.3735 3.6324 2.5979 2.2624 2.2624 1.5744 1.5744 1.3957 1.3957 0.7857 0.7857 1.0416 1.0416 0.8816 0.8816 0.7276 0.7276 0.7708 0.7708 0.7329 0.5601 0.5601 0.4018 0.3060 0.2006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.43496462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39877504 PAW double counting = 34795.01790542 -34125.57014908 entropy T*S EENTRO = -0.05707849 eigenvalues EBANDS = -2613.82076577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11203057 eV energy without entropy = -444.05495208 energy(sigma->0) = -444.09300441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2344478E-04 (-0.3852803E-06) number of electron 325.9999989 magnetization augmentation part 9.1978431 magnetization Broyden mixing: rms(total) = 0.36592E-03 rms(broyden)= 0.36563E-03 rms(prec ) = 0.38796E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 7.4402 3.7553 2.2664 2.2664 2.0979 1.6856 1.6856 1.1842 1.1842 1.0977 1.0977 0.7857 0.7857 1.0495 0.7282 0.7282 0.7666 0.7666 0.8245 0.8245 0.2006 0.3060 0.4018 0.5601 0.5601 0.5716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.40965724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39832989 PAW double counting = 34794.35936567 -34124.91158570 entropy T*S EENTRO = -0.05707785 eigenvalues EBANDS = -2613.84567572 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11205402 eV energy without entropy = -444.05497617 energy(sigma->0) = -444.09302807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2454486E-05 (-0.5848234E-07) number of electron 325.9999989 magnetization augmentation part 9.1978431 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22709.47237272 -Hartree energ DENC = -37381.40567790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.39825527 PAW double counting = 34794.42190869 -34124.97401344 entropy T*S EENTRO = -0.05704137 eigenvalues EBANDS = -2613.84973465 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11205647 eV energy without entropy = -444.05501510 energy(sigma->0) = -444.09304268 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.135E-03 ----------------------------------------------------------------------------------------------- -.721E+02 0.556E+02 0.235E+02 -.114E-12 -.239E-11 0.227E-12 0.721E+02 -.556E+02 -.235E+02 -.303E-02 -.185E-01 0.366E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50062 7.77744 0.68258 0.004283 -0.008309 0.002278 6.50438 9.75334 4.81877 -0.004211 0.015166 0.010519 0.75311 7.77517 2.09162 0.003197 -0.001217 0.004854 0.75491 9.70326 3.44512 0.003820 0.009417 0.001296 6.55591 13.70723 4.73435 0.030187 0.008014 -0.014884 0.79874 13.61356 3.33387 -0.081367 -0.022125 -0.058588 6.50949 11.61286 0.70207 -0.004777 0.026486 -0.003273 6.47518 5.80701 4.79227 0.004123 0.003312 -0.003392 0.76350 11.60927 2.09295 -0.016480 0.019159 -0.017632 0.72684 5.78801 3.40175 0.002142 0.003309 0.004994 2.56638 16.67881 5.68205 0.198715 0.135137 -0.163568 6.50387 7.79205 6.11772 0.002064 -0.005505 -0.001145 6.50618 9.71324 10.17596 0.010716 0.032551 0.003347 0.75657 7.80293 7.51868 0.004207 0.019891 0.008432 0.76192 9.78396 8.80483 0.004282 0.008047 -0.015671 6.50777 13.61419 10.27999 0.021727 0.029939 0.035168 0.77073 13.71889 8.92028 0.035024 0.217893 -0.052174 6.51378 11.75159 6.09400 0.002731 0.004032 0.024450 6.47513 5.78665 10.21683 0.002308 -0.001354 -0.007346 0.75933 11.78657 7.51673 0.005266 -0.058234 -0.058201 0.72840 5.80789 8.83085 0.003051 0.010841 -0.000678 2.66934 7.77697 0.68295 -0.004037 -0.007372 -0.002445 2.67271 9.75641 4.81619 -0.001808 0.021692 0.025459 4.58507 7.77617 2.09067 -0.003253 0.000558 0.007218 4.59041 9.70257 3.44564 -0.006721 0.027034 -0.003400 2.71745 13.68166 4.70771 -0.037324 0.088151 0.045091 4.63905 13.63344 3.34315 0.077974 0.009376 -0.051033 2.68365 11.60619 0.71765 0.015980 -0.019342 0.022209 2.64355 5.80152 4.79035 0.002617 0.015216 0.001002 4.60171 11.61890 2.10562 0.026040 0.014705 -0.033590 4.55966 5.79077 3.40169 0.002016 -0.004915 0.007826 2.67045 7.78965 6.11520 0.002190 0.014730 -0.013384 2.67787 9.71622 10.18137 -0.008865 -0.002313 -0.005829 4.58652 7.79768 7.51612 -0.002696 0.002581 -0.001219 4.59099 9.77245 8.80319 -0.006949 0.007578 -0.010840 2.66978 13.59404 10.30748 0.052818 -0.020838 0.026810 4.56834 13.68560 8.91574 0.059353 -0.170348 0.124528 2.67620 11.75838 6.09692 -0.006212 -0.111034 0.050133 2.64387 5.78570 10.21751 -0.001577 0.001515 -0.004487 4.59562 11.76326 7.50639 -0.014671 -0.018026 -0.022165 4.55936 5.80523 8.83007 -0.000263 0.003044 -0.000302 4.61752 16.71183 8.02540 -0.135593 0.513966 -0.387795 2.73286 15.03635 5.63118 -0.147516 -0.068548 -0.037615 0.85402 14.93087 2.29297 0.026671 -0.000921 0.034179 2.55903 4.50475 5.86534 0.000193 0.005643 -0.002590 0.64093 4.48042 2.33999 -0.001352 -0.003936 0.000875 2.77707 14.90658 0.50715 0.039624 0.020066 -0.017124 0.99247 15.17661 8.15520 -0.124409 -0.315567 0.144248 2.55756 4.48146 0.44567 -0.000553 -0.005612 -0.000866 0.64329 4.52227 7.74284 0.000007 -0.002983 0.004037 6.54034 15.04358 5.70061 -0.064337 -0.120717 0.033870 4.70651 14.93705 2.28830 0.019341 -0.032658 0.052465 6.38935 4.51146 5.86833 -0.000724 -0.004823 -0.001368 4.47481 4.48387 2.33930 -0.001591 -0.008827 0.000864 6.60303 14.92789 0.48650 0.017865 0.012664 -0.041676 4.55997 15.07538 8.05957 -0.015982 -0.117433 -0.044469 6.39019 4.48258 0.44497 -0.003044 -0.007732 0.000343 4.47398 4.51712 7.74515 0.001372 -0.002446 0.002324 0.09080 15.03168 1.63938 -0.027065 -0.007903 -0.003370 7.15027 4.42462 6.51938 0.003603 -0.002953 0.000914 1.39992 4.38867 1.68918 0.003473 -0.003458 -0.001910 2.01191 15.03728 1.14930 -0.051797 0.021546 0.044264 0.23792 15.76365 7.95473 -0.067122 0.094140 0.002669 7.14869 4.39118 1.09662 0.003939 -0.003533 0.001699 1.40544 4.43050 7.09387 0.003326 -0.003374 -0.001195 7.21481 15.75147 5.63777 0.022292 0.127811 -0.048505 3.93302 15.04136 1.64725 -0.025128 0.017959 -0.008976 3.31922 4.41673 6.51685 0.003505 0.000581 0.000014 5.23316 4.39216 1.68774 0.004683 -0.003610 -0.002110 5.83918 15.04752 1.13832 -0.016758 -0.005242 0.004491 3.31646 4.39060 1.09669 0.005063 -0.003736 0.003304 5.23556 4.42828 7.09502 0.004362 -0.003615 -0.001847 3.34035 18.90462 7.09841 0.377152 -1.916708 -0.632487 3.56540 17.33978 6.85804 0.320704 -0.240571 -0.231861 6.16143 17.08732 7.81046 0.079408 -0.033773 0.004129 2.77716 17.18895 4.18733 -0.096197 -0.058085 0.086836 4.26743 17.22821 9.49649 -0.011906 -0.053749 -0.059571 0.98254 16.93417 5.97482 0.302037 -0.042422 -0.119609 3.19357 19.78552 7.32963 -0.806956 2.917084 1.159213 4.56862 18.91543 5.50414 -0.016211 -0.954965 0.203838 ----------------------------------------------------------------------------------- total drift: 0.001414 0.000235 0.011642 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1120564722 eV energy without entropy= -444.0550151036 energy(sigma->0) = -444.09304268 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.723 0.926 0.061 1.710 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.921 0.166 1.792 6 0.711 0.923 0.152 1.786 7 0.726 0.934 0.059 1.719 8 0.706 0.915 0.149 1.770 9 0.726 0.938 0.059 1.723 10 0.706 0.916 0.149 1.772 11 0.624 0.940 0.471 2.036 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.923 0.057 1.706 15 0.724 0.920 0.060 1.704 16 0.711 0.920 0.151 1.783 17 0.706 0.919 0.161 1.787 18 0.726 0.918 0.055 1.699 19 0.706 0.917 0.149 1.773 20 0.727 0.913 0.054 1.694 21 0.706 0.915 0.149 1.770 22 0.725 0.925 0.057 1.706 23 0.723 0.923 0.060 1.707 24 0.725 0.925 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.705 0.921 0.173 1.799 27 0.712 0.920 0.152 1.784 28 0.726 0.941 0.060 1.726 29 0.706 0.914 0.148 1.769 30 0.726 0.936 0.058 1.720 31 0.706 0.916 0.149 1.772 32 0.725 0.925 0.057 1.707 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.929 0.154 1.794 37 0.704 0.922 0.174 1.800 38 0.726 0.918 0.055 1.698 39 0.706 0.917 0.149 1.773 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.625 0.951 0.485 2.061 43 1.238 2.967 0.005 4.211 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.195 48 1.247 2.936 0.010 4.193 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.199 52 1.247 2.936 0.009 4.193 53 1.247 2.933 0.009 4.189 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.238 2.975 0.005 4.218 57 1.247 2.932 0.009 4.188 58 1.247 2.933 0.009 4.189 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.144 63 0.148 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.136 0.006 0.000 0.142 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.149 0.009 0.001 0.159 74 0.997 2.101 0.006 3.104 75 1.473 3.753 0.005 5.231 76 1.475 3.748 0.006 5.229 77 1.474 3.748 0.006 5.228 78 1.472 3.751 0.005 5.227 79 1.472 3.768 0.008 5.249 80 1.495 3.569 0.000 5.064 -------------------------------------------------- tot 61.84 110.38 5.02 177.24 total amount of memory used by VASP MPI-rank0 810216. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9201. 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): 780.701 User time (sec): 778.965 System time (sec): 1.736 Elapsed time (sec): 780.780 Maximum memory used (kb): 1582736. Average memory used (kb): N/A Minor page faults: 186798 Major page faults: 0 Voluntary context switches: 8680