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 09:40:55 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 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.36 4 2.36 25 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 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36 5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39 6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39 9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36 10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.349 0.657 0.521- 78 1.61 76 1.61 43 1.63 74 1.69 12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36 14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.385 0.812- 33 2.36 14 2.36 13 2.36 20 2.37 16 0.850 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36 17 0.098 0.540 0.823- 48 1.65 16 2.34 36 2.36 20 2.39 18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39 19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39 21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39 22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38 23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38 25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38 27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36 28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39 30 0.599 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36 34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.539 0.824- 56 1.66 36 2.35 16 2.36 40 2.38 38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.37 18 2.38 37 2.38 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.70 43 0.362 0.593 0.519- 11 1.63 26 1.66 44 0.112 0.590 0.213- 59 1.01 6 1.69 45 0.333 0.178 0.542- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.361 0.589 0.046- 62 1.01 36 1.68 48 0.112 0.595 0.743- 63 1.01 17 1.65 49 0.333 0.176 0.041- 71 1.00 39 1.69 50 0.083 0.178 0.715- 65 1.01 21 1.69 51 0.842 0.596 0.517- 66 0.98 5 1.66 52 0.614 0.589 0.210- 67 1.01 27 1.68 53 0.833 0.178 0.542- 60 1.01 8 1.69 54 0.583 0.176 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.69 56 0.591 0.594 0.743- 42 1.63 37 1.66 57 0.833 0.176 0.041- 64 1.00 19 1.69 58 0.583 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.153- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.261 0.593 0.106- 47 1.01 63 0.016 0.623 0.738- 48 1.01 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.940 0.621 0.519- 51 0.98 67 0.512 0.593 0.151- 52 1.01 68 0.432 0.174 0.602- 45 1.01 69 0.682 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.432 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.459 0.726 0.641- 74 1.03 74 0.471 0.686 0.633- 73 1.03 11 1.69 42 1.70 75 0.808 0.672 0.721- 42 1.62 76 0.390 0.680 0.386- 11 1.61 77 0.562 0.681 0.875- 42 1.60 78 0.145 0.670 0.538- 11 1.61 79 0.421 0.793 0.668- 80 1.62 80 0.578 0.796 0.567- 79 1.62 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) 0.847794950 0.306652550 0.063449260 0.848079260 0.385025130 0.444662390 0.097606900 0.306684060 0.193221460 0.098025630 0.382900790 0.318111410 0.853674190 0.540585380 0.434597850 0.103335600 0.537070800 0.308585690 0.849173520 0.457876260 0.065193460 0.844109320 0.228831260 0.441964260 0.099018280 0.458106090 0.193077700 0.094175820 0.228206230 0.314294860 0.349425430 0.657129590 0.521187440 0.847593480 0.307307320 0.564196830 0.849083170 0.383010780 0.938934140 0.097674420 0.307369250 0.693092440 0.098887010 0.385286890 0.812038080 0.849819170 0.536543600 0.949141930 0.097858890 0.540159500 0.822837460 0.849703270 0.463864760 0.562936060 0.844099380 0.228091130 0.942793900 0.098740150 0.463955810 0.692924580 0.094083870 0.228852760 0.815072510 0.347529930 0.306607310 0.063469380 0.348428490 0.384765900 0.444334070 0.597677270 0.306535360 0.192970020 0.598464110 0.382754460 0.317729680 0.355344410 0.538747470 0.432996370 0.605317670 0.536889670 0.307279830 0.348590870 0.457786590 0.065580160 0.344313640 0.228736750 0.441931260 0.599450630 0.457897350 0.192480550 0.594238310 0.228037040 0.313993310 0.347776790 0.307173930 0.564261350 0.348405070 0.382974560 0.939091990 0.597721200 0.307369500 0.693247240 0.598781660 0.385165650 0.812627960 0.347428460 0.536464980 0.949979640 0.597116680 0.538869230 0.824445950 0.349191390 0.463201430 0.563676280 0.343955350 0.228057130 0.942850580 0.599586430 0.463537910 0.692572290 0.594029610 0.228856200 0.815182640 0.603774090 0.658225790 0.740557290 0.361515730 0.593015090 0.518715660 0.111637260 0.589515340 0.212845030 0.333242710 0.177601970 0.541630930 0.083131400 0.176547600 0.216056290 0.360527340 0.588610660 0.046006240 0.111573220 0.595357420 0.743398510 0.333080930 0.176416400 0.041117940 0.083304330 0.177848460 0.714993980 0.842355030 0.595784510 0.516818050 0.613951680 0.588642330 0.209902960 0.833269180 0.177769710 0.541861080 0.583332020 0.176342430 0.215857770 0.862028530 0.589091960 0.044362130 0.591421710 0.594109540 0.742721510 0.833352900 0.176461320 0.041111810 0.583221310 0.177885010 0.715037130 0.011747910 0.593088430 0.152596390 0.932559850 0.174520850 0.602058310 0.182126670 0.173068650 0.155878700 0.261094590 0.593144070 0.106192880 0.016384200 0.622694570 0.737993630 0.932202700 0.173138250 0.101491750 0.182637200 0.174520620 0.654889210 0.939571120 0.620866470 0.519047140 0.512425190 0.592792420 0.151120660 0.432422560 0.174349080 0.601885320 0.682214470 0.172949210 0.155535390 0.762062060 0.593038970 0.104732080 0.432127280 0.172982240 0.101279540 0.682552030 0.174613380 0.654894350 0.458603950 0.726328650 0.640505890 0.470780140 0.685857220 0.633318620 0.807858040 0.672111070 0.721118300 0.390354050 0.680451880 0.385936570 0.561926470 0.681027180 0.874871540 0.145247010 0.670438930 0.537552620 0.421332820 0.793094480 0.667982490 0.577783310 0.796193820 0.567361370 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) 0.84779495 0.30665255 0.06344926 0.84807926 0.38502513 0.44466239 0.09760690 0.30668406 0.19322146 0.09802563 0.38290079 0.31811141 0.85367419 0.54058538 0.43459785 0.10333560 0.53707080 0.30858569 0.84917352 0.45787626 0.06519346 0.84410932 0.22883126 0.44196426 0.09901828 0.45810609 0.19307770 0.09417582 0.22820623 0.31429486 0.34942543 0.65712959 0.52118744 0.84759348 0.30730732 0.56419683 0.84908317 0.38301078 0.93893414 0.09767442 0.30736925 0.69309244 0.09888701 0.38528689 0.81203808 0.84981917 0.53654360 0.94914193 0.09785889 0.54015950 0.82283746 0.84970327 0.46386476 0.56293606 0.84409938 0.22809113 0.94279390 0.09874015 0.46395581 0.69292458 0.09408387 0.22885276 0.81507251 0.34752993 0.30660731 0.06346938 0.34842849 0.38476590 0.44433407 0.59767727 0.30653536 0.19297002 0.59846411 0.38275446 0.31772968 0.35534441 0.53874747 0.43299637 0.60531767 0.53688967 0.30727983 0.34859087 0.45778659 0.06558016 0.34431364 0.22873675 0.44193126 0.59945063 0.45789735 0.19248055 0.59423831 0.22803704 0.31399331 0.34777679 0.30717393 0.56426135 0.34840507 0.38297456 0.93909199 0.59772120 0.30736950 0.69324724 0.59878166 0.38516565 0.81262796 0.34742846 0.53646498 0.94997964 0.59711668 0.53886923 0.82444595 0.34919139 0.46320143 0.56367628 0.34395535 0.22805713 0.94285058 0.59958643 0.46353791 0.69257229 0.59402961 0.22885620 0.81518264 0.60377409 0.65822579 0.74055729 0.36151573 0.59301509 0.51871566 0.11163726 0.58951534 0.21284503 0.33324271 0.17760197 0.54163093 0.08313140 0.17654760 0.21605629 0.36052734 0.58861066 0.04600624 0.11157322 0.59535742 0.74339851 0.33308093 0.17641640 0.04111794 0.08330433 0.17784846 0.71499398 0.84235503 0.59578451 0.51681805 0.61395168 0.58864233 0.20990296 0.83326918 0.17776971 0.54186108 0.58333202 0.17634243 0.21585777 0.86202853 0.58909196 0.04436213 0.59142171 0.59410954 0.74272151 0.83335290 0.17646132 0.04111181 0.58322131 0.17788501 0.71503713 0.01174791 0.59308843 0.15259639 0.93255985 0.17452085 0.60205831 0.18212667 0.17306865 0.15587870 0.26109459 0.59314407 0.10619288 0.01638420 0.62269457 0.73799363 0.93220270 0.17313825 0.10149175 0.18263720 0.17452062 0.65488921 0.93957112 0.62086647 0.51904714 0.51242519 0.59279242 0.15112066 0.43242256 0.17434908 0.60188532 0.68221447 0.17294921 0.15553539 0.76206206 0.59303897 0.10473208 0.43212728 0.17298224 0.10127954 0.68255203 0.17461338 0.65489435 0.45860395 0.72632865 0.64050589 0.47078014 0.68585722 0.63331862 0.80785804 0.67211107 0.72111830 0.39035405 0.68045188 0.38593657 0.56192647 0.68102718 0.87487154 0.14524701 0.67043893 0.53755262 0.42133282 0.79309448 0.66798249 0.57778331 0.79619382 0.56736137 position of ions in cartesian coordinates (Angst): 6.49673748 7.76634381 0.68761613 6.49891618 9.75122345 4.81892193 0.74797144 7.76714184 2.09399120 0.75118021 9.69742199 3.44745606 6.54179069 13.69097345 4.70984990 0.79187104 13.60196249 3.34422335 6.50730160 11.59626574 0.70651848 6.46849413 5.79542626 4.78968160 0.75878698 11.60208646 2.09243324 0.72167873 5.77959662 3.40609511 2.67768201 16.64259542 5.64824380 6.49519360 7.78292665 6.11434774 6.50660924 9.70020762 10.17547340 0.74848885 7.78449510 7.51122298 0.75778105 9.75785283 8.80026780 6.51224928 13.58861052 10.28609787 0.74990246 13.68018753 8.91730349 6.51136113 11.74793168 6.10068445 6.46841796 5.77668158 10.21730262 0.75665564 11.75023764 7.50940383 0.72097410 5.79597077 8.83315271 2.66315661 7.76519805 0.68783417 2.67004236 9.74465814 4.81536384 4.58006069 7.76337583 2.09126628 4.58609032 9.69371600 3.44331915 2.72303975 13.64442617 4.69249424 4.63860984 13.59737516 3.33007141 2.67128670 11.59399474 0.71070924 2.63850985 5.79303268 4.78932397 4.59365012 11.59679987 2.08596177 4.55370759 5.77531168 3.40282714 2.66504832 7.77954839 6.11504696 2.66986289 9.69929030 10.17718406 4.58039733 7.78450143 7.51290058 4.58852374 9.75478229 8.80666049 2.66237903 13.58661938 10.29517635 4.57576483 13.64750989 8.93473512 2.67588854 11.73113206 6.10870640 2.63576424 5.77582049 10.21791688 4.59469077 11.73965382 7.50558598 4.55210830 5.79605789 8.83434622 4.62678123 16.67035800 8.02561190 2.77033119 15.01881877 5.62145647 0.85548749 14.93018340 2.30665693 2.55367221 4.49798301 5.86979521 0.63704423 4.47127983 2.34145819 2.76275706 14.90727130 0.49858158 0.85499674 15.07814109 8.05640294 2.55243247 4.46795703 0.44560581 0.63836941 4.50422567 7.74857566 6.45505083 15.08895766 5.60089158 4.70477312 14.90807338 2.27477295 6.38542505 4.50223123 5.87228941 4.47013160 4.46608365 2.33930678 6.60581083 14.91946080 0.48076394 4.53212371 15.04653703 8.04906611 6.38606661 4.46909468 0.44553937 4.46928322 4.50515134 7.74904329 0.09002541 15.02067620 1.65372675 7.14629939 4.41994995 6.52466244 1.39565488 4.38317124 1.68929800 2.00079395 15.02208535 1.15083985 0.12555376 15.77048722 7.99782885 7.14356251 4.38493395 1.09989248 1.39956713 4.41994413 7.09720464 7.20002745 15.72418839 5.62504881 3.92676547 15.01317939 1.63773388 3.31369732 4.41559967 6.52278770 5.22787771 4.38014628 1.68557746 5.83975777 15.01942356 1.13500878 3.31143456 4.38098281 1.09759271 5.23046446 4.42229338 7.09726034 3.51432793 18.39514466 6.94132886 3.60763529 17.37015713 6.86343855 6.19069695 17.02201938 7.81494651 2.99132212 17.23326040 4.18249495 4.30609873 17.24783057 9.48121035 1.11304236 16.97967043 5.82559751 3.22871553 20.08606942 7.23909992 4.42761128 20.16456392 6.14864268 -------------------------------------------------------------------------------------------------------- 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 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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 2358 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2087702E+04 (-0.1160500E+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 = 21694.10494870 -Hartree energ DENC = -35879.84943074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63777158 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00235407 eigenvalues EBANDS = -536.28123060 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2087.70176589 eV energy without entropy = 2087.69941182 energy(sigma->0) = 2087.70098120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.2228393E+04 (-0.2141061E+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 = 21694.10494870 -Hartree energ DENC = -35879.84943074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63777158 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00660372 eigenvalues EBANDS = -2764.67830637 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.69106023 eV energy without entropy = -140.69766395 energy(sigma->0) = -140.69326147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3209491E+03 (-0.3173084E+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 = 21694.10494870 -Hartree energ DENC = -35879.84943074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63777158 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00294542 eigenvalues EBANDS = -3085.61789171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -461.64019471 eV energy without entropy = -461.63724929 energy(sigma->0) = -461.63921291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.1359760E+02 (-0.1337304E+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 = 21694.10494870 -Hartree energ DENC = -35879.84943074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63777158 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00455689 eigenvalues EBANDS = -3099.21388172 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.23779620 eV energy without entropy = -475.23323930 energy(sigma->0) = -475.23627723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4982663E+00 (-0.4979341E+00) number of electron 325.9999771 magnetization augmentation part 12.3698805 magnetization Broyden mixing: rms(total) = 0.43436E+01 rms(broyden)= 0.43405E+01 rms(prec ) = 0.45529E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -35879.84943074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63777158 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.00649272 eigenvalues EBANDS = -3099.71021216 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.73606247 eV energy without entropy = -475.72956975 energy(sigma->0) = -475.73389823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1709256E+02 (-0.2405630E+02) number of electron 325.9999802 magnetization augmentation part 7.8858110 magnetization Broyden mixing: rms(total) = 0.41085E+01 rms(broyden)= 0.41065E+01 rms(prec ) = 0.45016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5395 0.5395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36263.19721047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.08448549 PAW double counting = 19943.58487886 -19275.26881613 entropy T*S EENTRO = 0.04911852 eigenvalues EBANDS = -2719.88277884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -458.64349965 eV energy without entropy = -458.69261817 energy(sigma->0) = -458.65987249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1772 total energy-change (2. order) : 0.8747010E+01 (-0.4176111E+01) number of electron 325.9999804 magnetization augmentation part 9.4047552 magnetization Broyden mixing: rms(total) = 0.19887E+01 rms(broyden)= 0.19863E+01 rms(prec ) = 0.20858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7715 1.1523 0.3907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36304.54486188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.46023821 PAW double counting = 23576.11437017 -22905.72956224 entropy T*S EENTRO = -0.02964281 eigenvalues EBANDS = -2670.15385384 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.89648949 eV energy without entropy = -449.86684668 energy(sigma->0) = -449.88660855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.4494838E+01 (-0.8228190E+00) number of electron 325.9999802 magnetization augmentation part 9.5199666 magnetization Broyden mixing: rms(total) = 0.11485E+01 rms(broyden)= 0.11483E+01 rms(prec ) = 0.12507E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1199 0.4295 0.9320 1.9981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36347.54189193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 366.98251591 PAW double counting = 28996.67762869 -28327.04056973 entropy T*S EENTRO = -0.00773220 eigenvalues EBANDS = -2626.45842492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.40165127 eV energy without entropy = -445.39391907 energy(sigma->0) = -445.39907387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2100 total energy-change (2. order) :-0.1203822E+01 (-0.2657170E+01) number of electron 325.9999789 magnetization augmentation part 8.8834994 magnetization Broyden mixing: rms(total) = 0.10139E+01 rms(broyden)= 0.10062E+01 rms(prec ) = 0.10542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9184 2.0039 0.9630 0.3982 0.3085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36383.06579196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.43939421 PAW double counting = 34676.23413302 -34007.70214271 entropy T*S EENTRO = 0.02693949 eigenvalues EBANDS = -2597.52482773 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.60547278 eV energy without entropy = -446.63241227 energy(sigma->0) = -446.61445261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.5413135E+00 (-0.1495698E+00) number of electron 325.9999791 magnetization augmentation part 8.8496142 magnetization Broyden mixing: rms(total) = 0.91023E+00 rms(broyden)= 0.90997E+00 rms(prec ) = 0.95817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 1.7576 0.9736 0.4392 0.8462 0.8462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36383.10880953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.57636825 PAW double counting = 34817.68483972 -34148.95005882 entropy T*S EENTRO = 0.02912721 eigenvalues EBANDS = -2597.28244899 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.06415925 eV energy without entropy = -446.09328647 energy(sigma->0) = -446.07386832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1224203E+01 (-0.1873211E+00) number of electron 325.9999791 magnetization augmentation part 8.9620010 magnetization Broyden mixing: rms(total) = 0.57401E+00 rms(broyden)= 0.57374E+00 rms(prec ) = 0.61202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1025 1.6883 1.6883 1.3516 0.8792 0.4471 0.5606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36377.28345337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.70082384 PAW double counting = 33921.34985642 -33251.86879468 entropy T*S EENTRO = 0.00328107 eigenvalues EBANDS = -2601.72849225 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.83995605 eV energy without entropy = -444.84323713 energy(sigma->0) = -444.84104974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2616860E-01 (-0.6499375E+00) number of electron 325.9999806 magnetization augmentation part 9.7212966 magnetization Broyden mixing: rms(total) = 0.13142E+01 rms(broyden)= 0.13034E+01 rms(prec ) = 0.14394E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9944 2.3459 1.0818 1.0818 0.8420 0.8420 0.4265 0.3410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36387.90122449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.77994057 PAW double counting = 33865.73715172 -33195.83333895 entropy T*S EENTRO = 0.00299240 eigenvalues EBANDS = -2591.58613161 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.81378745 eV energy without entropy = -444.81677985 energy(sigma->0) = -444.81478492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3857298E+00 (-0.5716801E+00) number of electron 325.9999791 magnetization augmentation part 9.0082301 magnetization Broyden mixing: rms(total) = 0.38082E+00 rms(broyden)= 0.35511E+00 rms(prec ) = 0.39416E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9315 2.3703 1.1475 1.1475 0.7294 0.7294 0.6332 0.4452 0.2496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36388.07441596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.87730054 PAW double counting = 34635.73608414 -33966.10872267 entropy T*S EENTRO = 0.01269549 eigenvalues EBANDS = -2591.85782205 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.42805760 eV energy without entropy = -444.44075310 energy(sigma->0) = -444.43228943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3051316E-01 (-0.1312010E-01) number of electron 325.9999792 magnetization augmentation part 8.9865185 magnetization Broyden mixing: rms(total) = 0.34543E+00 rms(broyden)= 0.34430E+00 rms(prec ) = 0.38476E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9470 2.3283 1.2179 1.1179 0.8417 0.8417 0.7181 0.7181 0.4236 0.3160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36391.02345088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.82665411 PAW double counting = 34653.35543378 -33983.72619919 entropy T*S EENTRO = 0.01978828 eigenvalues EBANDS = -2588.89761977 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.45857077 eV energy without entropy = -444.47835904 energy(sigma->0) = -444.46516686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.1159324E+00 (-0.1981994E-02) number of electron 325.9999793 magnetization augmentation part 9.0820548 magnetization Broyden mixing: rms(total) = 0.14429E+00 rms(broyden)= 0.14350E+00 rms(prec ) = 0.16121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0182 2.3868 1.5047 1.5047 0.9503 0.9503 0.7913 0.7913 0.4297 0.5662 0.3066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36395.03983727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.85197743 PAW double counting = 34654.42886311 -33984.76811868 entropy T*S EENTRO = -0.02715824 eigenvalues EBANDS = -2584.77518763 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34263838 eV energy without entropy = -444.31548013 energy(sigma->0) = -444.33358563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4901532E-02 (-0.1098303E-02) number of electron 325.9999794 magnetization augmentation part 9.1103388 magnetization Broyden mixing: rms(total) = 0.91503E-01 rms(broyden)= 0.91072E-01 rms(prec ) = 0.10169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0863 2.5933 1.7751 1.7751 0.8466 0.8466 0.9570 0.9360 0.7415 0.7415 0.4288 0.3075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36399.05868432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94936296 PAW double counting = 34726.46084662 -34056.82005034 entropy T*S EENTRO = -0.02820738 eigenvalues EBANDS = -2580.83763035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34753991 eV energy without entropy = -444.31933253 energy(sigma->0) = -444.33813745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) :-0.9555041E-02 (-0.1200797E-01) number of electron 325.9999796 magnetization augmentation part 9.1657105 magnetization Broyden mixing: rms(total) = 0.62156E-01 rms(broyden)= 0.59838E-01 rms(prec ) = 0.65898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 2.4533 2.1367 1.5262 1.5262 0.8765 0.8765 0.8969 0.8969 0.6227 0.6227 0.4287 0.3078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36405.97058758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11268347 PAW double counting = 34822.64802105 -34153.03227997 entropy T*S EENTRO = -0.01969588 eigenvalues EBANDS = -2574.08205894 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.35709495 eV energy without entropy = -444.33739907 energy(sigma->0) = -444.35052966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6265898E-02 (-0.4154869E-03) number of electron 325.9999795 magnetization augmentation part 9.1529963 magnetization Broyden mixing: rms(total) = 0.28688E-01 rms(broyden)= 0.28685E-01 rms(prec ) = 0.31576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0634 2.6039 1.8654 1.5140 1.5140 0.9728 0.9728 0.8623 0.8623 0.6571 0.6316 0.6316 0.4287 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36406.87922869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.12587778 PAW double counting = 34825.91414488 -34156.30759945 entropy T*S EENTRO = -0.01911528 eigenvalues EBANDS = -2573.18426299 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36336085 eV energy without entropy = -444.34424557 energy(sigma->0) = -444.35698909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.2364566E-03 (-0.1469773E-03) number of electron 325.9999795 magnetization augmentation part 9.1468341 magnetization Broyden mixing: rms(total) = 0.15266E-01 rms(broyden)= 0.15233E-01 rms(prec ) = 0.17132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1035 2.4535 2.0792 1.4764 1.4764 1.2142 1.2142 0.9795 0.9795 0.7962 0.7962 0.6235 0.6235 0.4287 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36407.75753807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15535418 PAW double counting = 34842.83038397 -34173.23418466 entropy T*S EENTRO = -0.01960148 eigenvalues EBANDS = -2572.32483414 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36359730 eV energy without entropy = -444.34399582 energy(sigma->0) = -444.35706348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1020623E-02 (-0.5121773E-04) number of electron 325.9999795 magnetization augmentation part 9.1422203 magnetization Broyden mixing: rms(total) = 0.48311E-02 rms(broyden)= 0.46880E-02 rms(prec ) = 0.58237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1432 2.5901 1.9509 1.7929 1.7929 1.3062 1.3062 0.9382 0.9382 0.9947 0.7807 0.7807 0.6197 0.6197 0.4287 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36408.78386003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.17418040 PAW double counting = 34846.68930677 -34177.09563386 entropy T*S EENTRO = -0.02011849 eigenvalues EBANDS = -2571.31531563 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36461793 eV energy without entropy = -444.34449944 energy(sigma->0) = -444.35791176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9841689E-03 (-0.2330468E-04) number of electron 325.9999795 magnetization augmentation part 9.1423975 magnetization Broyden mixing: rms(total) = 0.57231E-02 rms(broyden)= 0.57182E-02 rms(prec ) = 0.65322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2017 3.1924 2.5875 1.8485 1.8485 1.1757 1.1757 0.8967 0.8967 1.0066 1.0066 0.8014 0.8014 0.6264 0.6264 0.4287 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36409.43738131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18244404 PAW double counting = 34841.90026816 -34172.30439433 entropy T*S EENTRO = -0.02013892 eigenvalues EBANDS = -2570.67322265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36560210 eV energy without entropy = -444.34546318 energy(sigma->0) = -444.35888912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1055357E-02 (-0.1890685E-04) number of electron 325.9999795 magnetization augmentation part 9.1465069 magnetization Broyden mixing: rms(total) = 0.13833E-01 rms(broyden)= 0.13804E-01 rms(prec ) = 0.15328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1825 3.0159 2.3772 1.8745 1.8745 1.3827 1.1191 1.1191 0.9894 0.9894 0.8898 0.8898 0.7984 0.7984 0.6234 0.6234 0.4287 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36410.38128146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.18730640 PAW double counting = 34837.47371678 -34167.87920499 entropy T*S EENTRO = -0.01960513 eigenvalues EBANDS = -2569.73441194 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36665745 eV energy without entropy = -444.34705232 energy(sigma->0) = -444.36012241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1884886E-04 (-0.1568184E-04) number of electron 325.9999795 magnetization augmentation part 9.1420454 magnetization Broyden mixing: rms(total) = 0.33214E-02 rms(broyden)= 0.31639E-02 rms(prec ) = 0.35353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 3.0476 2.4130 1.8580 1.8580 1.2748 1.2748 0.9585 0.9585 1.1155 0.9147 0.9147 0.8971 0.7806 0.7806 0.6255 0.6255 0.4287 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36410.51177112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19126083 PAW double counting = 34840.10238829 -34170.51097997 entropy T*S EENTRO = -0.02032660 eigenvalues EBANDS = -2569.60407064 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36667630 eV energy without entropy = -444.34634970 energy(sigma->0) = -444.35990077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) :-0.3616229E-03 (-0.4623080E-05) number of electron 325.9999795 magnetization augmentation part 9.1410614 magnetization Broyden mixing: rms(total) = 0.19256E-02 rms(broyden)= 0.19028E-02 rms(prec ) = 0.21767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2214 3.0391 2.4362 2.4362 1.6721 1.6721 1.4247 0.9968 0.9968 1.0228 1.0228 1.0073 1.0073 0.7951 0.7951 0.8952 0.6250 0.6250 0.4287 0.3077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36410.81590291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19617885 PAW double counting = 34842.93842505 -34173.34830476 entropy T*S EENTRO = -0.02040807 eigenvalues EBANDS = -2569.30384898 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36703792 eV energy without entropy = -444.34662985 energy(sigma->0) = -444.36023523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.4236244E-03 (-0.8763001E-05) number of electron 325.9999795 magnetization augmentation part 9.1388977 magnetization Broyden mixing: rms(total) = 0.29868E-02 rms(broyden)= 0.29586E-02 rms(prec ) = 0.32528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2739 3.8337 2.5972 2.2670 2.2670 1.5097 1.5097 0.9829 0.9829 1.1903 1.1903 0.9468 0.9468 0.3077 0.4287 0.7833 0.7833 0.6250 0.6250 0.8499 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36411.31075125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20241591 PAW double counting = 34846.78886508 -34177.19987975 entropy T*S EENTRO = -0.02068011 eigenvalues EBANDS = -2568.81425433 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36746155 eV energy without entropy = -444.34678143 energy(sigma->0) = -444.36056818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1795960E-03 (-0.2554440E-05) number of electron 325.9999795 magnetization augmentation part 9.1407948 magnetization Broyden mixing: rms(total) = 0.13542E-02 rms(broyden)= 0.13203E-02 rms(prec ) = 0.14918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3451 5.3296 2.7924 2.3399 1.9521 1.9521 1.2761 1.2761 1.0275 1.0275 0.9886 0.9886 0.9966 0.9966 0.9907 0.7904 0.7904 0.3077 0.4287 0.6245 0.6245 0.7473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36411.55555829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19949912 PAW double counting = 34844.17135771 -34174.58104284 entropy T*S EENTRO = -0.02041191 eigenvalues EBANDS = -2568.56830783 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36764114 eV energy without entropy = -444.34722924 energy(sigma->0) = -444.36083717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) :-0.6135974E-04 (-0.1803695E-05) number of electron 325.9999795 magnetization augmentation part 9.1401598 magnetization Broyden mixing: rms(total) = 0.12001E-02 rms(broyden)= 0.11887E-02 rms(prec ) = 0.12798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3291 5.5590 2.7794 2.1533 1.9440 1.9440 1.3510 1.3510 1.0104 1.0104 1.2318 0.9849 0.9849 0.3077 0.4287 0.7915 0.7915 0.9277 0.9277 0.6246 0.6246 0.7564 0.7564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36411.69837912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.20072076 PAW double counting = 34843.77855687 -34174.18847578 entropy T*S EENTRO = -0.02056115 eigenvalues EBANDS = -2568.42638698 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36770250 eV energy without entropy = -444.34714136 energy(sigma->0) = -444.36084879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1024 total energy-change (2. order) :-0.2238138E-04 (-0.5199338E-06) number of electron 325.9999795 magnetization augmentation part 9.1407883 magnetization Broyden mixing: rms(total) = 0.67822E-03 rms(broyden)= 0.67016E-03 rms(prec ) = 0.74036E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 6.0303 2.6425 2.5924 2.5924 1.6849 1.6849 1.3203 1.0007 1.0007 1.1582 1.1582 0.9647 0.9647 0.3077 1.0638 0.4287 0.7905 0.7905 0.8948 0.8948 0.6243 0.6243 0.7029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36411.70896362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19925413 PAW double counting = 34842.12273514 -34172.53167616 entropy T*S EENTRO = -0.02046653 eigenvalues EBANDS = -2568.41543075 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36772489 eV energy without entropy = -444.34725835 energy(sigma->0) = -444.36090271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1072 total energy-change (2. order) :-0.2538810E-04 (-0.3975990E-06) number of electron 325.9999795 magnetization augmentation part 9.1414177 magnetization Broyden mixing: rms(total) = 0.16190E-02 rms(broyden)= 0.16141E-02 rms(prec ) = 0.17950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 6.2354 2.8143 2.6487 2.6487 1.7696 1.7696 1.0236 1.0236 1.1768 1.1768 0.9745 0.9745 1.1251 1.1251 0.3077 0.4287 0.7876 0.7876 0.9610 0.6243 0.6243 0.8247 0.7790 0.7790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36411.72966855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19803261 PAW double counting = 34840.67754929 -34171.08530466 entropy T*S EENTRO = -0.02038708 eigenvalues EBANDS = -2568.39479478 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36775027 eV energy without entropy = -444.34736319 energy(sigma->0) = -444.36095458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.7920855E-05 (-0.2787256E-06) number of electron 325.9999795 magnetization augmentation part 9.1414177 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 21694.10494870 -Hartree energ DENC = -36411.74242111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19831179 PAW double counting = 34840.70267922 -34171.11040460 entropy T*S EENTRO = -0.02043683 eigenvalues EBANDS = -2568.38230958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.36775819 eV energy without entropy = -444.34732137 energy(sigma->0) = -444.36094592 -------------------------------------------------------------------------------------------------------- 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 -89.5817 2 -89.6312 3 -89.5830 4 -89.5965 5 -89.7309 6 -89.7487 7 -89.4557 8 -89.9268 9 -89.4651 10 -89.9191 11 -90.5510 12 -89.5562 13 -89.5980 14 -89.5563 15 -89.6330 16 -89.7104 17 -89.6991 18 -89.5721 19 -89.9176 20 -89.5673 21 -89.9253 22 -89.5797 23 -89.6387 24 -89.5807 25 -89.5917 26 -89.8897 27 -89.7071 28 -89.4348 29 -89.9291 30 -89.4408 31 -89.9202 32 -89.5594 33 -89.5954 34 -89.5609 35 -89.6441 36 -89.6740 37 -89.8716 38 -89.6044 39 -89.9167 40 -89.6045 41 -89.9272 42 -90.5605 43 -76.5951 44 -76.5851 45 -76.7184 46 -76.7235 47 -76.5036 48 -76.3161 49 -76.7223 50 -76.7179 51 -76.3245 52 -76.5384 53 -76.7164 54 -76.7207 55 -76.5331 56 -76.5696 57 -76.7226 58 -76.7168 59 -39.7947 60 -40.0217 61 -40.0572 62 -39.7270 63 -39.9365 64 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-.537E+01 -.304E-03 -.126E-01 -.122E-02 0.198E+03 -.700E+03 -.192E+03 -.211E+03 0.706E+03 0.203E+03 0.123E+02 -.570E+01 -.113E+02 -.187E-01 -.300E-02 0.188E-01 -.209E+03 -.682E+03 0.207E+03 0.221E+03 0.685E+03 -.219E+03 -.124E+02 -.304E+01 0.114E+02 0.186E-01 0.953E-04 -.175E-01 ----------------------------------------------------------------------------------------------- -.810E+02 0.491E+00 0.195E+01 -.142E-12 0.341E-12 0.142E-12 0.810E+02 -.422E+00 -.198E+01 0.104E-02 -.127E+00 0.306E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49674 7.76634 0.68762 0.000140 -0.001022 -0.003529 6.49892 9.75122 4.81892 -0.001955 -0.002784 0.009523 0.74797 7.76714 2.09399 0.002393 -0.000212 0.002111 0.75118 9.69742 3.44746 -0.003055 0.000368 -0.004707 6.54179 13.69097 4.70985 -0.001579 0.038803 0.027691 0.79187 13.60196 3.34422 -0.004347 0.020303 -0.019460 6.50730 11.59627 0.70652 -0.002113 0.003958 -0.006180 6.46849 5.79543 4.78968 0.002085 -0.004844 0.007677 0.75879 11.60209 2.09243 0.003705 -0.001812 0.000618 0.72168 5.77960 3.40610 0.002393 -0.008022 -0.009546 2.67768 16.64260 5.64824 0.016493 0.358244 -0.361026 6.49519 7.78293 6.11435 0.003006 0.001008 -0.000926 6.50661 9.70021 10.17547 -0.001082 0.000899 0.006208 0.74849 7.78450 7.51122 0.002814 -0.000811 0.007385 0.75778 9.75785 8.80027 0.000050 -0.007685 -0.015694 6.51225 13.58861 10.28610 -0.039329 0.033748 0.023470 0.74990 13.68019 8.91730 -0.008905 -0.143405 0.126620 6.51136 11.74793 6.10068 0.000626 -0.008278 -0.000490 6.46842 5.77668 10.21730 0.001169 -0.006744 0.004377 0.75666 11.75024 7.50940 -0.007563 -0.028580 0.016935 0.72097 5.79597 8.83315 0.001280 -0.003467 -0.012715 2.66316 7.76520 0.68783 0.003188 -0.001116 -0.002892 2.67004 9.74466 4.81536 -0.002206 0.000285 0.007048 4.58006 7.76338 2.09127 -0.001600 0.000433 0.004580 4.58609 9.69372 3.44332 0.001125 0.000858 -0.004689 2.72304 13.64443 4.69249 0.006325 0.090970 0.041321 4.63861 13.59738 3.33007 0.005999 0.007032 -0.039360 2.67129 11.59399 0.71071 0.009360 0.008323 -0.004509 2.63851 5.79303 4.78932 0.001475 -0.005224 0.006764 4.59365 11.59680 2.08596 -0.003125 -0.008874 0.000767 4.55371 5.77531 3.40283 0.002223 -0.003918 -0.004726 2.66505 7.77955 6.11505 -0.000262 0.001914 -0.002124 2.66986 9.69929 10.17718 0.000665 0.004058 0.012133 4.58040 7.78450 7.51290 0.002256 0.000497 0.002187 4.58852 9.75478 8.80666 -0.002937 -0.001257 -0.005274 2.66238 13.58662 10.29518 -0.001669 0.006456 0.023959 4.57576 13.64751 8.93474 -0.015844 0.046793 -0.005353 2.67589 11.73113 6.10871 -0.001472 -0.003141 0.013256 2.63576 5.77582 10.21792 -0.000807 -0.008021 0.005620 4.59469 11.73965 7.50559 0.001027 0.005169 0.003351 4.55211 5.79606 8.83435 0.001264 -0.006250 -0.009454 4.62678 16.67036 8.02561 -0.026213 0.133943 0.017123 2.77033 15.01882 5.62146 0.173746 0.020022 -0.027113 0.85549 14.93018 2.30666 -0.011486 -0.018352 0.020924 2.55367 4.49798 5.86980 0.002464 0.008285 -0.007819 0.63704 4.47128 2.34146 -0.000662 0.004385 0.005027 2.76276 14.90727 0.49858 0.016108 -0.026814 -0.025908 0.85500 15.07814 8.05640 -0.808177 1.148916 -0.294105 2.55243 4.46796 0.44561 0.000200 0.003986 -0.005971 0.63837 4.50423 7.74858 0.000601 0.002935 0.007394 6.45505 15.08896 5.60089 0.004378 0.001722 -0.000420 4.70477 14.90807 2.27477 -0.017997 -0.010538 0.046726 6.38543 4.50223 5.87229 0.000424 0.005720 -0.008635 4.47013 4.46608 2.33931 -0.000787 0.007637 0.007059 6.60581 14.91946 0.48076 0.019832 -0.025294 -0.032634 4.53212 15.04654 8.04907 -0.033770 0.015160 -0.032107 6.38607 4.46909 0.44554 -0.000813 0.007153 -0.006163 4.46928 4.50515 7.74904 0.000703 0.003557 0.006834 0.09003 15.02068 1.65373 0.001986 -0.003661 0.003385 7.14630 4.41995 6.52466 0.002020 -0.000254 -0.001192 1.39565 4.38317 1.68930 0.002674 0.002058 -0.000803 2.00079 15.02209 1.15084 -0.003167 -0.002637 -0.002715 0.12555 15.77049 7.99783 0.807896 -0.924968 0.161036 7.14356 4.38493 1.09989 0.003001 0.000490 -0.002129 1.39957 4.41994 7.09720 0.001688 0.000045 -0.000065 7.20003 15.72419 5.62505 -0.006564 -0.023633 -0.041611 3.92677 15.01318 1.63773 -0.000005 -0.000295 0.004003 3.31370 4.41560 6.52279 0.004151 0.000905 -0.000885 5.22788 4.38015 1.68558 0.002565 0.002094 0.002688 5.83976 15.01942 1.13501 -0.011870 0.004515 0.001110 3.31143 4.38098 1.09759 0.001855 0.000743 0.000824 5.23046 4.42229 7.09726 0.003172 -0.000721 0.000600 3.51433 18.39514 6.94133 -0.063491 0.312619 0.001349 3.60764 17.37016 6.86344 0.140335 -0.985779 -0.009287 6.19070 17.02202 7.81495 0.025089 -0.018581 -0.000582 2.99132 17.23326 4.18249 0.058317 -0.230419 0.389427 4.30610 17.24783 9.48121 0.009648 -0.014576 -0.029676 1.11304 16.97967 5.82560 -0.305450 0.054148 0.036645 3.22872 20.08607 7.23910 -0.028301 0.075831 0.021158 4.42761 20.16456 6.14864 0.064688 0.095000 -0.044437 ----------------------------------------------------------------------------------- total drift: -0.011467 -0.058053 -0.021311 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.3677581947 eV energy without entropy= -444.3473213695 energy(sigma->0) = -444.36094592 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.057 1.707 2 0.723 0.924 0.061 1.709 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.705 0.925 0.162 1.792 6 0.709 0.928 0.150 1.787 7 0.725 0.940 0.059 1.725 8 0.706 0.915 0.148 1.769 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.771 11 0.627 0.949 0.478 2.054 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.723 0.924 0.061 1.708 16 0.709 0.929 0.151 1.789 17 0.705 0.930 0.169 1.804 18 0.725 0.920 0.056 1.701 19 0.706 0.917 0.148 1.772 20 0.726 0.920 0.056 1.701 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.925 0.061 1.709 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.916 0.163 1.783 27 0.709 0.929 0.151 1.790 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.769 30 0.725 0.941 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.926 0.057 1.708 35 0.723 0.924 0.060 1.708 36 0.710 0.929 0.151 1.790 37 0.704 0.916 0.164 1.784 38 0.724 0.922 0.056 1.702 39 0.706 0.917 0.148 1.772 40 0.724 0.920 0.056 1.700 41 0.706 0.916 0.148 1.770 42 0.627 0.950 0.481 2.058 43 1.235 2.973 0.005 4.214 44 1.247 2.934 0.009 4.190 45 1.247 2.932 0.009 4.188 46 1.247 2.931 0.009 4.187 47 1.247 2.935 0.009 4.191 48 1.243 2.934 0.009 4.186 49 1.247 2.931 0.009 4.187 50 1.247 2.932 0.009 4.188 51 1.245 2.940 0.010 4.194 52 1.247 2.936 0.009 4.191 53 1.247 2.932 0.009 4.188 54 1.247 2.931 0.009 4.187 55 1.247 2.933 0.009 4.189 56 1.235 2.976 0.005 4.216 57 1.247 2.931 0.009 4.187 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.138 0.005 0.000 0.144 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 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 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.146 0.004 0.000 0.151 74 0.959 2.262 0.008 3.229 75 1.472 3.754 0.005 5.230 76 1.474 3.745 0.005 5.224 77 1.474 3.750 0.006 5.230 78 1.471 3.758 0.005 5.235 79 1.503 3.557 0.004 5.065 80 1.505 3.545 0.004 5.054 -------------------------------------------------- tot 61.81 110.37 4.99 177.18 total amount of memory used by VASP MPI-rank0 810230. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9215. 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): 831.195 User time (sec): 828.811 System time (sec): 2.384 Elapsed time (sec): 831.430 Maximum memory used (kb): 1583892. Average memory used (kb): N/A Minor page faults: 181657 Major page faults: 0 Voluntary context switches: 9714