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 16:45:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36 3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38 4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36 5 0.858 0.542 0.439- 51 1.65 6 2.37 18 2.38 27 2.38 6 0.105 0.538 0.306- 44 1.68 9 2.36 5 2.37 26 2.37 7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38 11 0.348 0.662 0.518- 76 1.62 43 1.69 78 1.72 80 1.73 74 1.74 12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36 14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39 15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39 16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.37 37 2.39 17 0.102 0.542 0.822- 48 1.63 16 2.37 36 2.38 20 2.39 18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38 19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39 21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39 22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38 24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36 26 0.355 0.542 0.435- 43 1.62 27 2.36 6 2.37 38 2.39 27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38 28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37 29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39 30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37 31 0.596 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39 33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36 34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37 36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38 37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39 38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39 39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38 41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39 42 0.593 0.661 0.746- 77 1.59 75 1.60 56 1.65 74 1.69 43 0.358 0.596 0.516- 26 1.62 11 1.69 44 0.113 0.589 0.209- 59 1.01 6 1.68 45 0.335 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.364 0.589 0.047- 62 1.01 36 1.67 48 0.116 0.604 0.779- 63 0.98 17 1.63 49 0.335 0.178 0.041- 71 1.00 39 1.69 50 0.085 0.180 0.714- 65 1.01 21 1.69 51 0.868 0.592 0.536- 66 0.98 5 1.65 52 0.615 0.591 0.212- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.585 0.178 0.216- 69 1.00 31 1.69 55 0.861 0.590 0.044- 70 1.01 16 1.67 56 0.597 0.596 0.745- 37 1.63 42 1.65 57 0.835 0.178 0.041- 64 1.00 19 1.69 58 0.584 0.179 0.714- 72 1.01 41 1.69 59 0.013 0.594 0.150- 44 1.01 60 0.934 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 0.092 0.625 0.705- 48 0.98 64 0.934 0.174 0.101- 57 1.00 65 0.184 0.176 0.654- 50 1.01 66 0.948 0.622 0.528- 51 0.98 67 0.515 0.595 0.152- 52 1.01 68 0.434 0.175 0.601- 45 1.01 69 0.684 0.174 0.156- 54 1.00 70 0.763 0.594 0.105- 55 1.01 71 0.434 0.174 0.101- 49 1.00 72 0.684 0.175 0.654- 58 1.01 73 0.439 0.751 0.654- 79 0.98 74 0.441 0.688 0.652- 42 1.69 11 1.74 75 0.789 0.679 0.720- 42 1.60 76 0.274 0.680 0.384- 11 1.62 77 0.549 0.680 0.883- 42 1.59 78 0.141 0.665 0.578- 11 1.72 79 0.436 0.790 0.660- 73 0.98 80 0.558 0.676 0.470- 11 1.73 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) 0.849322370 0.307758020 0.062684400 0.849903200 0.385221440 0.444380670 0.099225890 0.307490330 0.192618890 0.099217870 0.383510140 0.317678460 0.858454300 0.542169720 0.438526120 0.104553980 0.537985510 0.306442100 0.848344950 0.458828290 0.066278390 0.845621930 0.229809070 0.442176840 0.099688180 0.458677310 0.192804180 0.095393480 0.229066530 0.313729640 0.348289830 0.662167410 0.517971780 0.849783760 0.308056700 0.564983460 0.849553020 0.384389840 0.939028890 0.099529840 0.309206430 0.694403780 0.100261460 0.387699590 0.813060750 0.851573340 0.537210940 0.950670770 0.101970180 0.542353890 0.822230480 0.850895280 0.464232030 0.560569030 0.845632560 0.229082250 0.942584290 0.100570760 0.466309990 0.691209340 0.095762790 0.230200690 0.814930270 0.349294810 0.307780240 0.062782120 0.349716310 0.385299150 0.443638790 0.599369140 0.307933910 0.192567970 0.600344120 0.383831980 0.318245190 0.354614760 0.542029380 0.434790440 0.606778840 0.540342770 0.310321310 0.352880480 0.458799420 0.068243800 0.345349730 0.229560720 0.441975550 0.602140790 0.460205400 0.197406640 0.595565170 0.229498950 0.313883800 0.348964630 0.307941350 0.564691330 0.350675670 0.384609180 0.939709540 0.599253240 0.308519820 0.693565360 0.600008920 0.386560210 0.812362470 0.351931560 0.536938560 0.952609600 0.600139910 0.540824660 0.820891140 0.351020260 0.464743410 0.560881250 0.345785020 0.229080400 0.942716110 0.601068270 0.464711700 0.691373010 0.595626830 0.229814720 0.814684510 0.593030570 0.661366620 0.746039460 0.358242010 0.595598840 0.516053380 0.112632300 0.589440430 0.209141370 0.334613280 0.178096740 0.540530810 0.084294980 0.177338800 0.215949540 0.363931020 0.589160850 0.046624260 0.116482930 0.603878620 0.779400000 0.334515890 0.177570840 0.041068270 0.084655670 0.179611920 0.714007480 0.867970680 0.591838030 0.536171790 0.615267960 0.591218750 0.211528500 0.834371790 0.178426250 0.540910190 0.584734330 0.177837930 0.215910720 0.861422080 0.589825730 0.043903680 0.597339760 0.596232190 0.744831010 0.834585630 0.177573120 0.040910530 0.584476790 0.178981840 0.714420510 0.012521850 0.594027180 0.149579650 0.933543450 0.175195110 0.601160380 0.183300850 0.173798120 0.155810970 0.263457870 0.593959950 0.106336370 0.091718460 0.625090700 0.705395650 0.933565610 0.173958750 0.101064330 0.184210210 0.175828220 0.654233870 0.948340310 0.621936870 0.527876260 0.514502100 0.594942440 0.151875200 0.433680070 0.174690650 0.600775800 0.683683520 0.174232560 0.155742340 0.762742490 0.594378120 0.105167710 0.433533690 0.174081430 0.101220190 0.683826360 0.175482900 0.654377660 0.439409370 0.751389290 0.653678110 0.440507290 0.687951940 0.651545820 0.789098500 0.679350200 0.719774170 0.274473020 0.679680590 0.384375390 0.548548560 0.679610620 0.883239410 0.140813970 0.664735690 0.577709470 0.435613810 0.790127210 0.659817390 0.558306230 0.675536200 0.469791290 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) 0.84932237 0.30775802 0.06268440 0.84990320 0.38522144 0.44438067 0.09922589 0.30749033 0.19261889 0.09921787 0.38351014 0.31767846 0.85845430 0.54216972 0.43852612 0.10455398 0.53798551 0.30644210 0.84834495 0.45882829 0.06627839 0.84562193 0.22980907 0.44217684 0.09968818 0.45867731 0.19280418 0.09539348 0.22906653 0.31372964 0.34828983 0.66216741 0.51797178 0.84978376 0.30805670 0.56498346 0.84955302 0.38438984 0.93902889 0.09952984 0.30920643 0.69440378 0.10026146 0.38769959 0.81306075 0.85157334 0.53721094 0.95067077 0.10197018 0.54235389 0.82223048 0.85089528 0.46423203 0.56056903 0.84563256 0.22908225 0.94258429 0.10057076 0.46630999 0.69120934 0.09576279 0.23020069 0.81493027 0.34929481 0.30778024 0.06278212 0.34971631 0.38529915 0.44363879 0.59936914 0.30793391 0.19256797 0.60034412 0.38383198 0.31824519 0.35461476 0.54202938 0.43479044 0.60677884 0.54034277 0.31032131 0.35288048 0.45879942 0.06824380 0.34534973 0.22956072 0.44197555 0.60214079 0.46020540 0.19740664 0.59556517 0.22949895 0.31388380 0.34896463 0.30794135 0.56469133 0.35067567 0.38460918 0.93970954 0.59925324 0.30851982 0.69356536 0.60000892 0.38656021 0.81236247 0.35193156 0.53693856 0.95260960 0.60013991 0.54082466 0.82089114 0.35102026 0.46474341 0.56088125 0.34578502 0.22908040 0.94271611 0.60106827 0.46471170 0.69137301 0.59562683 0.22981472 0.81468451 0.59303057 0.66136662 0.74603946 0.35824201 0.59559884 0.51605338 0.11263230 0.58944043 0.20914137 0.33461328 0.17809674 0.54053081 0.08429498 0.17733880 0.21594954 0.36393102 0.58916085 0.04662426 0.11648293 0.60387862 0.77940000 0.33451589 0.17757084 0.04106827 0.08465567 0.17961192 0.71400748 0.86797068 0.59183803 0.53617179 0.61526796 0.59121875 0.21152850 0.83437179 0.17842625 0.54091019 0.58473433 0.17783793 0.21591072 0.86142208 0.58982573 0.04390368 0.59733976 0.59623219 0.74483101 0.83458563 0.17757312 0.04091053 0.58447679 0.17898184 0.71442051 0.01252185 0.59402718 0.14957965 0.93354345 0.17519511 0.60116038 0.18330085 0.17379812 0.15581097 0.26345787 0.59395995 0.10633637 0.09171846 0.62509070 0.70539565 0.93356561 0.17395875 0.10106433 0.18421021 0.17582822 0.65423387 0.94834031 0.62193687 0.52787626 0.51450210 0.59494244 0.15187520 0.43368007 0.17469065 0.60077580 0.68368352 0.17423256 0.15574234 0.76274249 0.59437812 0.10516771 0.43353369 0.17408143 0.10122019 0.68382636 0.17548290 0.65437766 0.43940937 0.75138929 0.65367811 0.44050729 0.68795194 0.65154582 0.78909850 0.67935020 0.71977417 0.27447302 0.67968059 0.38437539 0.54854856 0.67961062 0.88323941 0.14081397 0.66473569 0.57770947 0.43561381 0.79012721 0.65981739 0.55830623 0.67553620 0.46979129 position of ions in cartesian coordinates (Angst): 6.50844225 7.79434117 0.67932714 6.51289321 9.75619523 4.81586886 0.76037792 7.78756160 2.08746099 0.76031646 9.71285451 3.44276407 6.57842115 13.73109876 4.75242158 0.80120760 13.62512862 3.32099271 6.50095219 11.62037704 0.71827614 6.48008541 5.82019047 4.79198538 0.76392049 11.61655329 2.08946903 0.73100978 5.80138475 3.39996968 2.66897980 16.77018426 5.61339485 6.51197793 7.80190560 6.12287265 6.51020975 9.73513397 10.17650023 0.76270712 7.83102389 7.52543431 0.76831359 9.81895736 8.81135074 6.52569166 13.60551171 10.30266631 0.78140769 13.73576309 8.91072549 6.52049562 11.75723324 6.07503233 6.48016687 5.80178288 10.21503102 0.77068379 11.80986007 7.49081533 0.73383984 5.83010872 8.83161122 2.67668106 7.79490391 0.68038616 2.67991106 9.75816333 4.80782891 4.59302566 7.79879579 2.08690916 4.60049703 9.72100549 3.44890587 2.71744837 13.72754448 4.71193704 4.64980693 13.68482906 3.36303272 2.70415841 11.61964587 0.73957580 2.64644952 5.81390071 4.78980395 4.61426509 11.65525400 2.13934708 4.56387545 5.81233631 3.40164035 2.67415086 7.79898422 6.11970676 2.68726273 9.74068901 10.18387661 4.59213750 7.81363467 7.51634813 4.59792835 9.79010119 8.80378330 2.69688674 13.59861336 10.32367791 4.59893214 13.69703350 8.89621072 2.68990335 11.77018455 6.07841594 2.64978519 5.80173603 10.21645959 4.60604626 11.76938146 7.49258907 4.56434796 5.82033356 8.82894785 4.54445256 16.74990329 8.08502360 2.74524435 15.08425534 5.59260465 0.86311258 14.92828622 2.26651940 2.56417503 4.51051366 5.85787293 0.64596086 4.49131792 2.34030131 2.78883980 14.92120552 0.50527923 0.89262034 15.29395071 8.44656044 2.56342872 4.49719461 0.44506752 0.64872486 4.54888741 7.73788470 6.65134612 14.98900832 5.81063309 4.71485990 14.97332431 2.29238935 6.39387446 4.51885889 5.86198437 4.48087764 4.50395898 2.33988061 6.60116354 14.93804440 0.47579560 4.57747431 15.10029569 8.07192731 6.39551314 4.49725235 0.44335805 4.47890409 4.53292988 7.74236082 0.09595619 15.04445117 1.62103356 7.15383681 4.43702639 6.51493134 1.40465274 4.40164595 1.68856399 2.01890400 15.04274849 1.15239489 0.70284773 15.83117209 7.64455606 7.15400663 4.40571409 1.09526042 1.41162126 4.45306067 7.09010255 7.26722663 15.75129756 5.72073228 3.94268104 15.06763122 1.64591103 3.32333374 4.42425034 6.51076355 5.23913518 4.41264866 1.68782023 5.84497198 15.05333914 1.13972982 3.32221202 4.40882111 1.09694952 5.24022978 4.44431502 7.09166084 3.36723794 19.02983544 7.08407963 3.37565141 17.42320842 7.06097145 6.04694072 17.20535904 7.80037982 2.10331420 17.21372656 4.16557604 4.20358247 17.21195448 9.57189513 1.07907153 16.83522903 6.26078773 3.33815219 20.01091975 7.15061261 4.27835647 17.10876491 5.09125036 -------------------------------------------------------------------------------------------------------- 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 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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 2353 Maximum index for augmentation-charges 4211 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2103680E+04 (-0.1160449E+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 = 23854.61825452 -Hartree energ DENC = -38028.26013987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23401608 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00400021 eigenvalues EBANDS = -533.00354051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2103.67994333 eV energy without entropy = 2103.67594312 energy(sigma->0) = 2103.67860992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2168 total energy-change (2. order) :-0.2245117E+04 (-0.2155216E+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 = 23854.61825452 -Hartree energ DENC = -38028.26013987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23401608 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01455799 eigenvalues EBANDS = -2778.13063222 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.43659061 eV energy without entropy = -141.45114860 energy(sigma->0) = -141.44144327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.3249793E+03 (-0.3217255E+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 = 23854.61825452 -Hartree energ DENC = -38028.26013987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23401608 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02071568 eigenvalues EBANDS = -3103.07470317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.41593523 eV energy without entropy = -466.39521954 energy(sigma->0) = -466.40903000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1249542E+02 (-0.1244485E+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 = 23854.61825452 -Hartree energ DENC = -38028.26013987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23401608 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02344668 eigenvalues EBANDS = -3115.56738880 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.91135186 eV energy without entropy = -478.88790517 energy(sigma->0) = -478.90353630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4531841E+00 (-0.4529739E+00) number of electron 325.9999839 magnetization augmentation part 12.2260746 magnetization Broyden mixing: rms(total) = 0.42820E+01 rms(broyden)= 0.42786E+01 rms(prec ) = 0.44693E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38028.26013987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.23401608 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02353100 eigenvalues EBANDS = -3116.02048856 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -479.36453594 eV energy without entropy = -479.34100494 energy(sigma->0) = -479.35669227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) : 0.3169110E+02 (-0.1444608E+02) number of electron 325.9999852 magnetization augmentation part 9.4352507 magnetization Broyden mixing: rms(total) = 0.27056E+01 rms(broyden)= 0.27036E+01 rms(prec ) = 0.27629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9090 0.9090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38434.95941632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.58256605 PAW double counting = 19914.73667884 -19245.81084822 entropy T*S EENTRO = 0.01562269 eigenvalues EBANDS = -2697.73816896 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.67343720 eV energy without entropy = -447.68905989 energy(sigma->0) = -447.67864477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.3730622E+00 (-0.4404350E+01) number of electron 325.9999853 magnetization augmentation part 9.1271131 magnetization Broyden mixing: rms(total) = 0.13533E+01 rms(broyden)= 0.13514E+01 rms(prec ) = 0.14217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0011 1.2021 0.8001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38485.71553552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.56346284 PAW double counting = 26903.16963613 -26234.24484470 entropy T*S EENTRO = -0.01334427 eigenvalues EBANDS = -2651.30600258 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.04649937 eV energy without entropy = -448.03315510 energy(sigma->0) = -448.04205128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) : 0.1003528E+01 (-0.7869237E+00) number of electron 325.9999853 magnetization augmentation part 9.0127934 magnetization Broyden mixing: rms(total) = 0.99084E+00 rms(broyden)= 0.98814E+00 rms(prec ) = 0.10679E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0229 1.2843 1.2843 0.5002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38493.89108006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 370.20001640 PAW double counting = 30879.28928496 -30210.02363589 entropy T*S EENTRO = 0.00450235 eigenvalues EBANDS = -2645.12218831 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.04297182 eV energy without entropy = -447.04747417 energy(sigma->0) = -447.04447260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.8793570E+00 (-0.1014355E+01) number of electron 325.9999854 magnetization augmentation part 9.4358887 magnetization Broyden mixing: rms(total) = 0.56130E+00 rms(broyden)= 0.55663E+00 rms(prec ) = 0.64903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1428 2.2304 0.9628 0.9628 0.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38508.99386170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 371.46676149 PAW double counting = 32922.79184192 -32253.31388335 entropy T*S EENTRO = -0.00662210 eigenvalues EBANDS = -2630.60797979 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.16361482 eV energy without entropy = -446.15699272 energy(sigma->0) = -446.16140745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) :-0.9823928E-01 (-0.9228960E-01) number of electron 325.9999853 magnetization augmentation part 9.0828087 magnetization Broyden mixing: rms(total) = 0.64241E+00 rms(broyden)= 0.63775E+00 rms(prec ) = 0.72559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 2.2762 1.0444 1.0444 0.6745 0.3401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38539.83383009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.55878766 PAW double counting = 35054.93960740 -34385.70925708 entropy T*S EENTRO = 0.02071013 eigenvalues EBANDS = -2602.73800084 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.26185410 eV energy without entropy = -446.28256423 energy(sigma->0) = -446.26875748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.5891426E+00 (-0.2049475E+00) number of electron 325.9999854 magnetization augmentation part 9.1975964 magnetization Broyden mixing: rms(total) = 0.10823E+00 rms(broyden)= 0.10367E+00 rms(prec ) = 0.11413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0705 2.2932 1.3092 0.8872 0.8872 0.6996 0.3467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.71373937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.81129345 PAW double counting = 35061.95799720 -34392.63335964 entropy T*S EENTRO = -0.07175155 eigenvalues EBANDS = -2597.52328030 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.67271148 eV energy without entropy = -445.60095993 energy(sigma->0) = -445.64879430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.2700288E-01 (-0.1767543E-01) number of electron 325.9999853 magnetization augmentation part 9.2177719 magnetization Broyden mixing: rms(total) = 0.80983E-01 rms(broyden)= 0.80676E-01 rms(prec ) = 0.84592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 2.2696 1.4139 0.7227 0.7227 0.8955 0.7710 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38543.14698751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.86289993 PAW double counting = 34964.00163328 -34294.58787037 entropy T*S EENTRO = -0.07535653 eigenvalues EBANDS = -2599.25416189 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.69971436 eV energy without entropy = -445.62435784 energy(sigma->0) = -445.67459552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.4963285E-02 (-0.4414200E-02) number of electron 325.9999853 magnetization augmentation part 9.2311923 magnetization Broyden mixing: rms(total) = 0.62238E-01 rms(broyden)= 0.62122E-01 rms(prec ) = 0.67188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 2.2679 2.2679 0.9425 0.9425 0.7842 0.7842 0.6734 0.3465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38543.92736099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.90775514 PAW double counting = 34890.71723978 -34221.29019336 entropy T*S EENTRO = -0.07653794 eigenvalues EBANDS = -2598.53570901 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70467765 eV energy without entropy = -445.62813971 energy(sigma->0) = -445.67916500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4333690E-02 (-0.3416560E-02) number of electron 325.9999854 magnetization augmentation part 9.2074416 magnetization Broyden mixing: rms(total) = 0.67565E-01 rms(broyden)= 0.67235E-01 rms(prec ) = 0.76278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1728 2.7546 2.4797 0.9942 0.9543 0.9543 0.7613 0.7613 0.3456 0.5496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38543.98152914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.98350100 PAW double counting = 34771.98811277 -34102.53687159 entropy T*S EENTRO = -0.06939918 eigenvalues EBANDS = -2598.59295392 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.70901134 eV energy without entropy = -445.63961216 energy(sigma->0) = -445.68587828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.1716552E-02 (-0.2692956E-02) number of electron 325.9999854 magnetization augmentation part 9.2470913 magnetization Broyden mixing: rms(total) = 0.46321E-01 rms(broyden)= 0.45644E-01 rms(prec ) = 0.53981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1346 2.7263 2.3738 1.1541 0.9278 0.9278 0.9127 0.7136 0.7136 0.3454 0.5507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.35076507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.02866028 PAW double counting = 34684.18521813 -34014.69074438 entropy T*S EENTRO = -0.07761373 eigenvalues EBANDS = -2598.30561183 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71072789 eV energy without entropy = -445.63311416 energy(sigma->0) = -445.68485665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.4351391E-03 (-0.9890892E-03) number of electron 325.9999853 magnetization augmentation part 9.2224670 magnetization Broyden mixing: rms(total) = 0.37019E-01 rms(broyden)= 0.36616E-01 rms(prec ) = 0.42189E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0994 2.8051 2.3479 1.3699 0.9205 0.9205 0.8014 0.8014 0.7673 0.5919 0.3446 0.4225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.76476520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.07423891 PAW double counting = 34705.71966442 -34036.23955093 entropy T*S EENTRO = -0.07171931 eigenvalues EBANDS = -2597.92915966 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71116303 eV energy without entropy = -445.63944372 energy(sigma->0) = -445.68725659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.9658881E-03 (-0.4749581E-03) number of electron 325.9999854 magnetization augmentation part 9.2345853 magnetization Broyden mixing: rms(total) = 0.14029E-01 rms(broyden)= 0.13713E-01 rms(prec ) = 0.17310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1469 2.8549 2.1336 2.1336 1.0166 0.9030 0.9030 0.8382 0.8382 0.6565 0.6565 0.3449 0.4838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38545.05575647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.08985495 PAW double counting = 34705.85050721 -34036.37116141 entropy T*S EENTRO = -0.07585146 eigenvalues EBANDS = -2597.64985047 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71212892 eV energy without entropy = -445.63627746 energy(sigma->0) = -445.68684510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.2711451E-02 (-0.1739353E-03) number of electron 325.9999853 magnetization augmentation part 9.2245222 magnetization Broyden mixing: rms(total) = 0.19556E-01 rms(broyden)= 0.19426E-01 rms(prec ) = 0.22543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2063 2.7802 2.7802 2.4647 0.9246 0.9246 1.0277 1.0277 0.7602 0.7602 0.8244 0.6215 0.3447 0.4407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38545.02457011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10863017 PAW double counting = 34711.31537090 -34041.83925280 entropy T*S EENTRO = -0.07333457 eigenvalues EBANDS = -2597.70181269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71484037 eV energy without entropy = -445.64150580 energy(sigma->0) = -445.69039551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.2411406E-02 (-0.2309457E-03) number of electron 325.9999854 magnetization augmentation part 9.2384326 magnetization Broyden mixing: rms(total) = 0.26126E-01 rms(broyden)= 0.25910E-01 rms(prec ) = 0.30090E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2230 2.9645 2.9645 2.5307 1.0101 1.0101 1.0742 1.0742 0.7490 0.7490 0.8984 0.6571 0.6571 0.3447 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.77006950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09672113 PAW double counting = 34706.31754447 -34036.83840768 entropy T*S EENTRO = -0.07647166 eigenvalues EBANDS = -2597.94669726 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71725178 eV energy without entropy = -445.64078012 energy(sigma->0) = -445.69176122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1289366E-02 (-0.1026508E-03) number of electron 325.9999853 magnetization augmentation part 9.2280662 magnetization Broyden mixing: rms(total) = 0.97353E-02 rms(broyden)= 0.94398E-02 rms(prec ) = 0.10991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2534 3.7202 2.3780 2.3408 1.8902 1.0483 1.0483 0.9274 0.9274 0.7689 0.7689 0.7966 0.7966 0.6105 0.3447 0.4342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.65119763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.10462304 PAW double counting = 34707.50497992 -34038.02902770 entropy T*S EENTRO = -0.07406564 eigenvalues EBANDS = -2598.07398185 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71854114 eV energy without entropy = -445.64447550 energy(sigma->0) = -445.69385259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.8689378E-03 (-0.4059621E-04) number of electron 325.9999853 magnetization augmentation part 9.2303714 magnetization Broyden mixing: rms(total) = 0.52530E-02 rms(broyden)= 0.52518E-02 rms(prec ) = 0.58851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2701 4.0367 2.4518 2.2188 2.2188 1.0225 1.0225 1.0734 0.9551 0.9551 0.7532 0.7532 0.7390 0.7390 0.3447 0.6027 0.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.40646181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09496490 PAW double counting = 34699.30646341 -34029.82754758 entropy T*S EENTRO = -0.07446019 eigenvalues EBANDS = -2598.31249754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71941008 eV energy without entropy = -445.64494989 energy(sigma->0) = -445.69459002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.2804610E-03 (-0.8093681E-05) number of electron 325.9999853 magnetization augmentation part 9.2309099 magnetization Broyden mixing: rms(total) = 0.58198E-02 rms(broyden)= 0.58187E-02 rms(prec ) = 0.65818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 5.2497 2.4371 2.1950 2.1950 1.3765 1.1052 1.1052 1.0309 0.8484 0.8484 0.7394 0.7394 0.3447 0.6973 0.6973 0.6067 0.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.36722750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09526062 PAW double counting = 34700.06981693 -34030.59007410 entropy T*S EENTRO = -0.07438787 eigenvalues EBANDS = -2598.35320735 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.71969054 eV energy without entropy = -445.64530267 energy(sigma->0) = -445.69489458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3188886E-03 (-0.1303611E-04) number of electron 325.9999853 magnetization augmentation part 9.2319132 magnetization Broyden mixing: rms(total) = 0.16497E-02 rms(broyden)= 0.15698E-02 rms(prec ) = 0.17936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4123 6.5260 2.8906 2.3323 2.3323 1.0429 1.0429 1.1869 1.1869 0.9386 0.9386 0.7553 0.7553 0.3447 0.7473 0.7473 0.4346 0.6247 0.5938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.37691994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09902583 PAW double counting = 34705.22445913 -34035.74508517 entropy T*S EENTRO = -0.07483528 eigenvalues EBANDS = -2598.34678271 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72000943 eV energy without entropy = -445.64517415 energy(sigma->0) = -445.69506433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1920207E-03 (-0.3475194E-05) number of electron 325.9999853 magnetization augmentation part 9.2322077 magnetization Broyden mixing: rms(total) = 0.22056E-02 rms(broyden)= 0.21983E-02 rms(prec ) = 0.24967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 6.8723 2.9647 2.3487 2.1354 1.4725 1.0466 1.0466 1.0299 1.0299 0.9052 0.9052 0.7578 0.7578 0.3447 0.7644 0.7644 0.4347 0.6343 0.5856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.31957464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09700530 PAW double counting = 34707.76732472 -34038.28822416 entropy T*S EENTRO = -0.07491828 eigenvalues EBANDS = -2598.40194312 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72020145 eV energy without entropy = -445.64528317 energy(sigma->0) = -445.69522869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.7098004E-04 (-0.1550974E-05) number of electron 325.9999853 magnetization augmentation part 9.2315682 magnetization Broyden mixing: rms(total) = 0.73086E-03 rms(broyden)= 0.72363E-03 rms(prec ) = 0.79749E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4342 7.0577 3.1191 2.4127 2.0869 2.0869 0.9609 0.9609 0.9770 0.9770 1.0516 1.0516 0.3447 0.7634 0.7634 0.8296 0.8296 0.4346 0.7312 0.6002 0.6445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.30778096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09785468 PAW double counting = 34708.17258218 -34038.69409985 entropy T*S EENTRO = -0.07479691 eigenvalues EBANDS = -2598.41416029 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72027243 eV energy without entropy = -445.64547552 energy(sigma->0) = -445.69534012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6421381E-04 (-0.5373254E-06) number of electron 325.9999853 magnetization augmentation part 9.2310808 magnetization Broyden mixing: rms(total) = 0.10454E-02 rms(broyden)= 0.10359E-02 rms(prec ) = 0.12092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 7.3586 3.1229 2.6438 2.6438 1.6178 1.6178 1.0055 1.0055 0.9398 0.9398 0.9538 0.9538 0.9301 0.7570 0.7570 0.3447 0.7672 0.7672 0.4346 0.6303 0.5886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.27673717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09739802 PAW double counting = 34708.28397292 -34038.80553812 entropy T*S EENTRO = -0.07469171 eigenvalues EBANDS = -2598.44486931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72033664 eV energy without entropy = -445.64564493 energy(sigma->0) = -445.69543941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.3476397E-04 (-0.3612042E-06) number of electron 325.9999853 magnetization augmentation part 9.2313580 magnetization Broyden mixing: rms(total) = 0.32367E-03 rms(broyden)= 0.32133E-03 rms(prec ) = 0.36305E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4848 7.4370 3.4213 2.5560 2.5560 1.8172 1.8172 0.9924 0.9924 1.2632 1.0099 1.0099 0.9324 0.9324 0.3447 0.7572 0.7572 0.7935 0.7935 0.8252 0.4346 0.6334 0.5883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.23932589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09617184 PAW double counting = 34707.13263350 -34037.65374264 entropy T*S EENTRO = -0.07474826 eigenvalues EBANDS = -2598.48148869 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72037141 eV energy without entropy = -445.64562315 energy(sigma->0) = -445.69545532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1537422E-04 (-0.1283746E-06) number of electron 325.9999853 magnetization augmentation part 9.2314290 magnetization Broyden mixing: rms(total) = 0.23058E-03 rms(broyden)= 0.23000E-03 rms(prec ) = 0.25614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 7.6748 3.5316 2.8207 2.5801 1.9563 1.5250 1.5250 1.0081 1.0081 0.9280 0.9280 0.9790 0.9790 0.9998 0.9998 0.7572 0.7572 0.3447 0.7657 0.7657 0.4346 0.6298 0.5877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.22575102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09607415 PAW double counting = 34706.87922990 -34037.40040695 entropy T*S EENTRO = -0.07475603 eigenvalues EBANDS = -2598.49490556 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72038678 eV energy without entropy = -445.64563075 energy(sigma->0) = -445.69546810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.7845225E-05 (-0.4732081E-07) number of electron 325.9999853 magnetization augmentation part 9.2314290 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 23854.61825452 -Hartree energ DENC = -38544.21710067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.09609070 PAW double counting = 34706.65211665 -34037.17334317 entropy T*S EENTRO = -0.07477127 eigenvalues EBANDS = -2598.50351559 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.72039463 eV energy without entropy = -445.64562336 energy(sigma->0) = -445.69547087 -------------------------------------------------------------------------------------------------------- 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 -89.8847 2 -89.8990 3 -89.8784 4 -89.8696 5 -90.0316 6 -90.0323 7 -89.7503 8 -90.2306 9 -89.7566 10 -90.2224 11 -89.9664 12 -89.8542 13 -89.8891 14 -89.8787 15 -89.9718 16 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-.134E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50844 7.79434 0.67933 0.003170 -0.007255 0.001070 6.51289 9.75620 4.81587 0.005780 -0.005419 0.006762 0.76038 7.78756 2.08746 0.004183 0.001462 0.006624 0.76032 9.71285 3.44276 0.017187 -0.006947 0.003606 6.57842 13.73110 4.75242 0.048991 0.059596 0.032403 0.80121 13.62513 3.32099 -0.019976 0.018228 -0.039668 6.50095 11.62038 0.71828 0.038447 -0.011867 -0.003247 6.48009 5.82019 4.79199 -0.001073 0.001658 0.004697 0.76392 11.61655 2.08947 0.014052 0.027611 0.049166 0.73101 5.80138 3.39997 0.001637 0.001706 -0.003104 2.66898 16.77018 5.61339 0.372657 -0.238610 -0.081679 6.51198 7.80191 6.12287 0.001282 -0.000623 -0.002425 6.51021 9.73513 10.17650 0.006653 -0.004787 -0.008478 0.76271 7.83102 7.52543 0.007380 0.013713 -0.001383 0.76831 9.81896 8.81135 0.011050 0.022492 -0.028832 6.52569 13.60551 10.30267 -0.036386 0.025665 0.016064 0.78141 13.73576 8.91073 0.028448 0.360223 -0.083799 6.52050 11.75723 6.07503 0.003537 -0.006426 0.035264 6.48017 5.80178 10.21503 0.000026 0.001511 0.002354 0.77068 11.80986 7.49082 0.002967 0.002979 -0.021824 0.73384 5.83011 8.83161 0.002841 0.003943 -0.001563 2.67668 7.79490 0.68039 -0.001324 -0.000559 -0.004298 2.67991 9.75816 4.80783 -0.007755 0.060516 0.057072 4.59303 7.79880 2.08691 -0.003007 -0.005830 0.003302 4.60050 9.72101 3.44891 -0.013781 0.004592 -0.000400 2.71745 13.72754 4.71194 0.012099 0.038591 0.008844 4.64981 13.68483 3.36303 0.088339 0.000628 -0.082789 2.70416 11.61965 0.73958 -0.010248 -0.024982 -0.004067 2.64645 5.81390 4.78980 0.002790 0.017782 0.008804 4.61427 11.65525 2.13935 0.016900 -0.006124 -0.017299 4.56388 5.81234 3.40164 0.000595 -0.005452 -0.000887 2.67415 7.79898 6.11971 0.002573 0.035398 -0.020335 2.68726 9.74069 10.18388 -0.003629 -0.016294 -0.004774 4.59214 7.81363 7.51635 -0.002032 -0.001411 0.001013 4.59793 9.79010 8.80378 -0.009133 -0.002302 0.000321 2.69689 13.59861 10.32368 0.033844 -0.001163 0.017958 4.59893 13.69703 8.89621 0.003491 -0.093834 0.047879 2.68990 11.77018 6.07842 -0.005536 -0.019656 -0.001594 2.64979 5.80174 10.21646 0.001767 0.000953 0.001978 4.60605 11.76938 7.49259 -0.019662 0.034201 -0.003705 4.56435 5.82033 8.82895 0.000750 -0.001497 -0.003318 4.54445 16.74990 8.08502 -0.101508 0.149380 0.014656 2.74524 15.08426 5.59260 -0.087210 -0.091788 0.172443 0.86311 14.92829 2.26652 -0.002903 -0.011586 -0.003458 2.56418 4.51051 5.85787 0.006467 0.010561 0.004773 0.64596 4.49132 2.34030 0.004380 -0.002701 -0.004793 2.78884 14.92121 0.50528 -0.009500 -0.021394 0.009775 0.89262 15.29395 8.44656 0.040579 -0.337700 0.168521 2.56343 4.49719 0.44507 0.004327 -0.001528 0.004545 0.64872 4.54889 7.73788 0.005260 -0.000443 -0.005407 6.65135 14.98901 5.81063 0.040076 -0.117374 -0.001652 4.71486 14.97332 2.29239 0.010155 -0.041730 -0.025166 6.39387 4.51886 5.86198 0.005381 -0.002575 0.003756 4.48088 4.50396 2.33988 0.002696 -0.004593 -0.007287 6.60116 14.93804 0.47580 -0.018330 -0.001203 0.034083 4.57747 15.10030 8.07193 -0.043255 0.020169 -0.026737 6.39551 4.49725 0.44336 0.003502 -0.003841 0.004611 4.47890 4.53293 7.74236 0.006863 -0.002290 -0.004814 0.09596 15.04445 1.62103 -0.009996 -0.011125 -0.001485 7.15384 4.43703 6.51493 -0.003140 -0.002061 -0.004765 1.40465 4.40165 1.68856 -0.002092 -0.001322 0.002164 2.01890 15.04275 1.15239 0.003943 0.021528 0.006282 0.70285 15.83117 7.64456 0.105645 0.003767 -0.132420 7.15401 4.40571 1.09526 -0.001373 -0.002076 -0.003449 1.41162 4.45306 7.09010 -0.003054 0.000262 0.002578 7.26723 15.75130 5.72073 -0.035217 0.086783 -0.087884 3.94268 15.06763 1.64591 0.006392 0.023984 0.025244 3.32333 4.42425 6.51076 -0.001537 0.003514 -0.005480 5.23914 4.41265 1.68782 -0.001234 -0.001401 0.001456 5.84497 15.05334 1.13973 -0.009242 0.015550 -0.001925 3.32221 4.40882 1.09695 -0.001838 -0.001994 -0.002500 5.24023 4.44432 7.09166 -0.002048 -0.003694 0.003043 3.36724 19.02984 7.08408 -0.077952 0.225630 0.145769 3.37565 17.42321 7.06097 -0.056620 0.081041 0.066205 6.04694 17.20536 7.80038 -0.081108 0.055766 -0.073844 2.10331 17.21373 4.16558 -0.149543 0.234811 -0.084228 4.20358 17.21195 9.57190 0.031624 -0.073365 0.212776 1.07907 16.83523 6.26079 -0.132114 -0.133751 0.039738 3.33815 20.01092 7.15061 0.023194 -0.026631 -0.049134 4.27836 17.10876 5.09125 -0.069564 -0.306992 -0.281702 ----------------------------------------------------------------------------------- total drift: 0.041345 -0.022697 0.105218 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -445.7203946260 eV energy without entropy= -445.6456233584 energy(sigma->0) = -445.69547087 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.925 0.057 1.706 2 0.723 0.930 0.062 1.714 3 0.724 0.926 0.057 1.707 4 0.723 0.934 0.062 1.720 5 0.705 0.918 0.168 1.791 6 0.712 0.919 0.152 1.784 7 0.727 0.941 0.060 1.727 8 0.707 0.915 0.148 1.769 9 0.727 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.594 0.896 0.469 1.959 12 0.725 0.927 0.057 1.709 13 0.723 0.932 0.062 1.718 14 0.725 0.922 0.057 1.704 15 0.723 0.917 0.060 1.700 16 0.716 0.913 0.153 1.782 17 0.707 0.906 0.176 1.789 18 0.727 0.919 0.056 1.702 19 0.706 0.917 0.149 1.773 20 0.726 0.911 0.054 1.691 21 0.706 0.915 0.149 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.924 0.061 1.708 24 0.724 0.925 0.057 1.706 25 0.723 0.935 0.063 1.721 26 0.704 0.925 0.185 1.813 27 0.714 0.914 0.152 1.780 28 0.727 0.941 0.059 1.726 29 0.706 0.914 0.148 1.769 30 0.727 0.934 0.059 1.720 31 0.706 0.915 0.149 1.770 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.061 1.708 36 0.716 0.914 0.154 1.784 37 0.706 0.910 0.175 1.791 38 0.727 0.914 0.054 1.695 39 0.706 0.917 0.149 1.772 40 0.725 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.629 0.955 0.486 2.071 43 1.238 2.966 0.005 4.209 44 1.247 2.938 0.009 4.194 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.248 2.936 0.009 4.193 48 1.239 2.955 0.008 4.202 49 1.247 2.932 0.009 4.188 50 1.246 2.933 0.009 4.189 51 1.244 2.944 0.009 4.197 52 1.247 2.935 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.237 2.972 0.005 4.214 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 0.136 0.006 0.000 0.142 63 0.140 0.006 0.000 0.146 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.143 0.006 0.000 0.149 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 0.136 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 0.131 0.007 0.000 0.138 74 1.017 2.057 0.007 3.081 75 1.474 3.749 0.006 5.229 76 1.473 3.753 0.005 5.232 77 1.474 3.750 0.006 5.230 78 1.470 3.747 0.003 5.221 79 1.471 3.742 0.006 5.219 80 1.481 3.704 0.004 5.189 -------------------------------------------------- tot 61.80 110.36 5.04 177.21 total amount of memory used by VASP MPI-rank0 810214. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9199. 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): 788.283 User time (sec): 786.415 System time (sec): 1.868 Elapsed time (sec): 788.384 Maximum memory used (kb): 1581360. Average memory used (kb): N/A Minor page faults: 180433 Major page faults: 0 Voluntary context switches: 8775