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 11:36:52 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 2.35 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 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36 8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 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 0.344 0.658 0.523- 76 1.58 78 1.62 43 1.64 74 1.68 12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37 16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.36 17 0.098 0.540 0.824- 48 1.67 16 2.35 36 2.36 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 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- 15 2.37 18 2.37 38 2.38 17 2.40 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 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37 24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.539 0.433- 43 1.66 27 2.36 6 2.36 38 2.38 27 0.606 0.538 0.308- 52 1.68 26 2.36 30 2.36 5 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39 30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37 31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.36 37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 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 0.692- 35 2.37 38 2.38 18 2.38 37 2.39 41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.602 0.659 0.741- 77 1.59 75 1.61 56 1.63 74 1.67 43 0.359 0.593 0.520- 11 1.64 26 1.66 44 0.112 0.589 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 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 0.116 0.597 0.747- 63 0.97 17 1.67 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.847 0.595 0.521- 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 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.044- 70 1.01 16 1.68 56 0.592 0.595 0.742- 42 1.63 37 1.65 57 0.834 0.177 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 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.026 0.623 0.734- 48 0.97 64 0.932 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.942 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 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 0.456 0.726 0.640- 74 1.07 74 0.467 0.685 0.635- 73 1.07 42 1.67 11 1.68 75 0.805 0.673 0.721- 42 1.61 76 0.377 0.680 0.388- 11 1.58 77 0.559 0.681 0.876- 42 1.59 78 0.138 0.669 0.545- 11 1.62 79 0.428 0.793 0.664- 80 1.69 80 0.571 0.778 0.551- 79 1.69 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 3.3049549138 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 25.3262000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2103.2651 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246 position of ions in fractional coordinates (direct lattice) 0.848050310 0.306857020 0.063201650 0.848395940 0.385072230 0.444710470 0.097904740 0.306834360 0.193132900 0.098248360 0.383023740 0.317945610 0.854839960 0.541007760 0.435408520 0.103282700 0.537198160 0.307858120 0.848790820 0.458109310 0.065322910 0.844419270 0.229031930 0.442061210 0.099097340 0.458189860 0.192976890 0.094426440 0.228363420 0.314142120 0.344305540 0.658043960 0.522718760 0.848102720 0.307474720 0.564306460 0.849138110 0.383304330 0.939036090 0.098094470 0.307729520 0.693491990 0.099181230 0.385736280 0.812048490 0.849270010 0.536751610 0.949483120 0.098056730 0.540354260 0.823761430 0.849940540 0.463931990 0.562392490 0.844451640 0.228281540 0.942768240 0.099005040 0.464216650 0.692615690 0.094464040 0.229123000 0.814955430 0.347881220 0.306827380 0.063254620 0.348692500 0.384742070 0.444281990 0.597971050 0.306807350 0.192940380 0.598800240 0.383003380 0.317669270 0.354542490 0.539235770 0.433495700 0.605631760 0.537660780 0.307934620 0.349621560 0.458016760 0.066045540 0.344523980 0.228882200 0.441994060 0.599909160 0.458462350 0.193767890 0.594485100 0.228328970 0.313952740 0.347996910 0.307276670 0.564322690 0.348907450 0.383302870 0.939294310 0.598076110 0.307600070 0.693371870 0.599036680 0.385443810 0.812386930 0.348592080 0.536569280 0.950509250 0.597468030 0.539609390 0.823569990 0.349551650 0.463194850 0.563205230 0.344327400 0.228258900 0.942846440 0.599890230 0.463825130 0.692422110 0.594388330 0.229051510 0.815018920 0.602308240 0.659217610 0.741001020 0.359226050 0.593288340 0.519900810 0.111737650 0.589487190 0.212280890 0.333533660 0.177697960 0.541409060 0.083352270 0.176710970 0.216024640 0.361127460 0.588673000 0.046096960 0.116036440 0.597220440 0.747129380 0.333382340 0.176660230 0.041105160 0.083589790 0.178192000 0.714818470 0.846838130 0.595182750 0.520678930 0.614194490 0.589109910 0.210148500 0.833488050 0.177922230 0.541680590 0.583594430 0.176658710 0.215878940 0.862235670 0.589201100 0.044198660 0.591788970 0.594837120 0.742322010 0.833597930 0.176700760 0.041077880 0.583473480 0.178112030 0.714922330 0.011969150 0.593289920 0.151990030 0.932750350 0.174641470 0.601869160 0.182359980 0.173209860 0.155875760 0.261506430 0.593317140 0.106232380 0.026497680 0.623463290 0.734302580 0.932479980 0.173295770 0.101393970 0.182944340 0.174769330 0.654771340 0.942178040 0.621030150 0.521140780 0.512894000 0.593267950 0.151030260 0.432670100 0.174402960 0.601664980 0.682503330 0.173197920 0.155613250 0.762275480 0.593284860 0.104728620 0.432411740 0.173191700 0.101261390 0.682805010 0.174780480 0.654811900 0.456395340 0.726460000 0.640180910 0.467441670 0.684525260 0.634887020 0.805182010 0.673256150 0.721330780 0.377220950 0.679945320 0.388075280 0.558859330 0.680842630 0.875557620 0.138274600 0.669411620 0.545304810 0.427736280 0.792779070 0.664290910 0.571421930 0.778463960 0.550640190 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) 0.84805031 0.30685702 0.06320165 0.84839594 0.38507223 0.44471047 0.09790474 0.30683436 0.19313290 0.09824836 0.38302374 0.31794561 0.85483996 0.54100776 0.43540852 0.10328270 0.53719816 0.30785812 0.84879082 0.45810931 0.06532291 0.84441927 0.22903193 0.44206121 0.09909734 0.45818986 0.19297689 0.09442644 0.22836342 0.31414212 0.34430554 0.65804396 0.52271876 0.84810272 0.30747472 0.56430646 0.84913811 0.38330433 0.93903609 0.09809447 0.30772952 0.69349199 0.09918123 0.38573628 0.81204849 0.84927001 0.53675161 0.94948312 0.09805673 0.54035426 0.82376143 0.84994054 0.46393199 0.56239249 0.84445164 0.22828154 0.94276824 0.09900504 0.46421665 0.69261569 0.09446404 0.22912300 0.81495543 0.34788122 0.30682738 0.06325462 0.34869250 0.38474207 0.44428199 0.59797105 0.30680735 0.19294038 0.59880024 0.38300338 0.31766927 0.35454249 0.53923577 0.43349570 0.60563176 0.53766078 0.30793462 0.34962156 0.45801676 0.06604554 0.34452398 0.22888220 0.44199406 0.59990916 0.45846235 0.19376789 0.59448510 0.22832897 0.31395274 0.34799691 0.30727667 0.56432269 0.34890745 0.38330287 0.93929431 0.59807611 0.30760007 0.69337187 0.59903668 0.38544381 0.81238693 0.34859208 0.53656928 0.95050925 0.59746803 0.53960939 0.82356999 0.34955165 0.46319485 0.56320523 0.34432740 0.22825890 0.94284644 0.59989023 0.46382513 0.69242211 0.59438833 0.22905151 0.81501892 0.60230824 0.65921761 0.74100102 0.35922605 0.59328834 0.51990081 0.11173765 0.58948719 0.21228089 0.33353366 0.17769796 0.54140906 0.08335227 0.17671097 0.21602464 0.36112746 0.58867300 0.04609696 0.11603644 0.59722044 0.74712938 0.33338234 0.17666023 0.04110516 0.08358979 0.17819200 0.71481847 0.84683813 0.59518275 0.52067893 0.61419449 0.58910991 0.21014850 0.83348805 0.17792223 0.54168059 0.58359443 0.17665871 0.21587894 0.86223567 0.58920110 0.04419866 0.59178897 0.59483712 0.74232201 0.83359793 0.17670076 0.04107788 0.58347348 0.17811203 0.71492233 0.01196915 0.59328992 0.15199003 0.93275035 0.17464147 0.60186916 0.18235998 0.17320986 0.15587576 0.26150643 0.59331714 0.10623238 0.02649768 0.62346329 0.73430258 0.93247998 0.17329577 0.10139397 0.18294434 0.17476933 0.65477134 0.94217804 0.62103015 0.52114078 0.51289400 0.59326795 0.15103026 0.43267010 0.17440296 0.60166498 0.68250333 0.17319792 0.15561325 0.76227548 0.59328486 0.10472862 0.43241174 0.17319170 0.10126139 0.68280501 0.17478048 0.65481190 0.45639534 0.72646000 0.64018091 0.46744167 0.68452526 0.63488702 0.80518201 0.67325615 0.72133078 0.37722095 0.67994532 0.38807528 0.55885933 0.68084263 0.87555762 0.13827460 0.66941162 0.54530481 0.42773628 0.79277907 0.66429091 0.57142193 0.77846396 0.55064019 position of ions in cartesian coordinates (Angst): 6.49869433 7.77152226 0.68493271 6.50134293 9.75241631 4.81944299 0.75025381 7.77094837 2.09303145 0.75288701 9.70053584 3.44565924 6.55072410 13.70167073 4.71863534 0.79146566 13.60518804 3.33633849 6.50436893 11.60216801 0.70792136 6.47086931 5.80050847 4.79073227 0.75939283 11.60420803 2.09134073 0.72359925 5.78357765 3.40443983 2.63844778 16.66575294 5.66483911 6.49909595 7.78716625 6.11553583 6.50703025 9.70764212 10.17657826 0.75170773 7.79361937 7.51555300 0.76003568 9.76923417 8.80038062 6.50804101 13.59387863 10.28979544 0.75141853 13.68512006 8.92731679 6.51317935 11.74963437 6.09479364 6.47111736 5.78150394 10.21702454 0.75868552 11.75684372 7.50605631 0.72388738 5.80281492 8.83188388 2.66584858 7.77077159 0.68550676 2.67206550 9.74405461 4.81479944 4.58231195 7.77026431 2.09094506 4.58866612 9.70002020 3.44266447 2.71689456 13.65679296 4.69790561 4.64101674 13.61690445 3.33716754 2.67918498 11.59982407 0.71575269 2.64012171 5.79671637 4.79000455 4.59716388 11.61110917 2.09991300 4.55559877 5.78270516 3.40238747 2.66673512 7.78215040 6.11571172 2.67371268 9.70760515 10.17937665 4.58311704 7.79034089 7.51425123 4.59047798 9.76182702 8.80404838 2.67129597 13.58926090 10.30091587 4.57845726 13.66625533 8.92524211 2.67864925 11.73096541 6.10360151 2.63861530 5.78093055 10.21787201 4.59701882 11.74692801 7.50395844 4.55485721 5.80100435 8.83257194 4.61554827 16.69547703 8.03042071 2.75278514 15.02573916 5.63430025 0.85625679 14.92947047 2.30054320 2.55590179 4.50041407 5.86739075 0.63873678 4.47541737 2.34111519 2.76735584 14.90885013 0.49956474 0.88919884 15.12532431 8.09683534 2.55474221 4.47413232 0.44546731 0.64055692 4.51292623 7.74667361 6.48940527 15.07371736 5.64273294 4.70663380 14.91991540 2.27743393 6.38710228 4.50609398 5.87033339 4.47214248 4.47409382 2.33953620 6.60739816 14.92222490 0.47899237 4.53493806 15.06496387 8.04473663 6.38794430 4.47515879 0.44517167 4.47121562 4.51090089 7.74779917 0.09172079 15.02577917 1.64715547 7.14775921 4.42300480 6.52261257 1.39744276 4.38674756 1.68926614 2.00394992 15.02646855 1.15126792 0.20305437 15.78995598 7.95782798 7.14568733 4.38892333 1.09883282 1.40192077 4.42624301 7.09592725 7.22000454 15.72833378 5.64773813 3.93035801 15.02522276 1.63675420 3.31559424 4.41696425 6.52039982 5.23009127 4.38644516 1.68642125 5.84139323 15.02565102 1.13497128 3.31361440 4.38628763 1.09739601 5.23240307 4.42652539 7.09636681 3.49740313 18.39847125 6.93780697 3.58205226 17.33642364 6.88043571 6.17019026 17.05101991 7.81724921 2.89068186 17.22043116 4.20567271 4.28259493 17.24315662 9.48864557 1.05961209 16.95365257 5.90961001 3.27778589 20.07808128 7.19909331 4.37886339 19.71553394 5.96743091 -------------------------------------------------------------------------------------------------------- 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 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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 4215 (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) : 0.2089312E+04 (-0.1160753E+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 = 22041.85025972 -Hartree energ DENC = -36225.09063022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72970415 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01436207 eigenvalues EBANDS = -537.27913051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2089.31191810 eV energy without entropy = 2089.29755603 energy(sigma->0) = 2089.30713074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2231414E+04 (-0.2144157E+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 = 22041.85025972 -Hartree energ DENC = -36225.09063022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72970415 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00580052 eigenvalues EBANDS = -2768.68410487 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.10161782 eV energy without entropy = -142.10741833 energy(sigma->0) = -142.10355132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3206163E+03 (-0.3157315E+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 = 22041.85025972 -Hartree energ DENC = -36225.09063022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72970415 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02619229 eigenvalues EBANDS = -3089.26843269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.71793844 eV energy without entropy = -462.69174615 energy(sigma->0) = -462.70920768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1341412E+02 (-0.1335603E+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 = 22041.85025972 -Hartree energ DENC = -36225.09063022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72970415 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03106039 eigenvalues EBANDS = -3102.67768754 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.13206139 eV energy without entropy = -476.10100100 energy(sigma->0) = -476.12170793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2104 total energy-change (2. order) :-0.4758258E+00 (-0.4754715E+00) number of electron 325.9999730 magnetization augmentation part 12.3452531 magnetization Broyden mixing: rms(total) = 0.43349E+01 rms(broyden)= 0.43318E+01 rms(prec ) = 0.45387E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36225.09063022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.72970415 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03104599 eigenvalues EBANDS = -3103.15352770 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.60788716 eV energy without entropy = -476.57684117 energy(sigma->0) = -476.59753849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.2141384E+02 (-0.1491196E+02) number of electron 325.9999786 magnetization augmentation part 7.8818220 magnetization Broyden mixing: rms(total) = 0.40807E+01 rms(broyden)= 0.40789E+01 rms(prec ) = 0.44796E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5439 0.5439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36612.89871401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.97652969 PAW double counting = 19964.44666807 -19296.03758817 entropy T*S EENTRO = 0.01802441 eigenvalues EBANDS = -2714.43110524 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -455.19405134 eV energy without entropy = -455.21207575 energy(sigma->0) = -455.20005947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) : 0.2244587E+01 (-0.4256009E+01) number of electron 325.9999769 magnetization augmentation part 9.6183666 magnetization Broyden mixing: rms(total) = 0.21953E+01 rms(broyden)= 0.21929E+01 rms(prec ) = 0.23357E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7631 1.1619 0.3643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36652.43276292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.39860495 PAW double counting = 23612.90597355 -22942.46515598 entropy T*S EENTRO = -0.02173217 eigenvalues EBANDS = -2673.06652547 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.94946410 eV energy without entropy = -452.92773193 energy(sigma->0) = -452.94222004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.6929474E+01 (-0.9447136E+00) number of electron 325.9999770 magnetization augmentation part 9.6702855 magnetization Broyden mixing: rms(total) = 0.13253E+01 rms(broyden)= 0.13252E+01 rms(prec ) = 0.14667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1264 0.4067 0.9461 2.0265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36699.21709959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.26079912 PAW double counting = 29112.09248813 -28442.61662356 entropy T*S EENTRO = -0.01826149 eigenvalues EBANDS = -2623.25342654 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.01999000 eV energy without entropy = -446.00172851 energy(sigma->0) = -446.01390283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2020334E+01 (-0.3003025E+01) number of electron 325.9999809 magnetization augmentation part 8.2820993 magnetization Broyden mixing: rms(total) = 0.18808E+01 rms(broyden)= 0.18748E+01 rms(prec ) = 0.20884E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 1.9498 0.9910 0.3525 0.3525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36725.21891221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.92020230 PAW double counting = 35043.19110180 -34375.00586695 entropy T*S EENTRO = -0.09396539 eigenvalues EBANDS = -2604.56501760 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.04032412 eV energy without entropy = -447.94635873 energy(sigma->0) = -448.00900232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2041039E+01 (-0.1367931E+01) number of electron 325.9999809 magnetization augmentation part 8.8482611 magnetization Broyden mixing: rms(total) = 0.10383E+01 rms(broyden)= 0.10350E+01 rms(prec ) = 0.10812E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7740 1.9642 0.9800 0.3868 0.2695 0.2695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36730.47904872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.23427362 PAW double counting = 34831.62963988 -34162.93471196 entropy T*S EENTRO = 0.01059859 eigenvalues EBANDS = -2597.19217061 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.99928527 eV energy without entropy = -446.00988386 energy(sigma->0) = -446.00281813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1232185E+00 (-0.2538473E-01) number of electron 325.9999809 magnetization augmentation part 8.9207580 magnetization Broyden mixing: rms(total) = 0.96989E+00 rms(broyden)= 0.96970E+00 rms(prec ) = 0.10088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7682 1.9622 0.9527 0.4710 0.4710 0.3761 0.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36729.77799576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.37182666 PAW double counting = 34846.79027974 -34178.06070934 entropy T*S EENTRO = 0.03990212 eigenvalues EBANDS = -2597.97150413 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.87606678 eV energy without entropy = -445.91596889 energy(sigma->0) = -445.88936748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) :-0.8707749E-02 (-0.2227006E-02) number of electron 325.9999809 magnetization augmentation part 8.8629877 magnetization Broyden mixing: rms(total) = 0.97379E+00 rms(broyden)= 0.97379E+00 rms(prec ) = 0.10219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 1.3975 1.3975 1.5774 1.1714 0.4265 0.4775 0.4775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36729.92047345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.56814644 PAW double counting = 34780.05282645 -34111.35627421 entropy T*S EENTRO = 0.02729881 eigenvalues EBANDS = -2597.98843250 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.88477453 eV energy without entropy = -445.91207334 energy(sigma->0) = -445.89387413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.7746658E-01 (-0.1105802E+00) number of electron 325.9999810 magnetization augmentation part 8.5661680 magnetization Broyden mixing: rms(total) = 0.11500E+01 rms(broyden)= 0.11479E+01 rms(prec ) = 0.12901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1074 2.6075 2.6075 0.8141 0.8141 0.5976 0.5976 0.4484 0.3721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36718.36168996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33220196 PAW double counting = 33719.01423496 -33050.11265209 entropy T*S EENTRO = -0.07216327 eigenvalues EBANDS = -2610.49430664 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.96224111 eV energy without entropy = -445.89007784 energy(sigma->0) = -445.93818669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.3493745E+00 (-0.1180306E+00) number of electron 325.9999816 magnetization augmentation part 8.5993098 magnetization Broyden mixing: rms(total) = 0.10428E+01 rms(broyden)= 0.10423E+01 rms(prec ) = 0.11770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0005 2.3940 2.3940 0.6477 0.6477 0.8909 0.7937 0.4512 0.4512 0.3340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36711.11950034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.00522168 PAW double counting = 33172.90978214 -32503.65666850 entropy T*S EENTRO = -0.06852610 eigenvalues EBANDS = -2618.41530943 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.61286663 eV energy without entropy = -445.54434053 energy(sigma->0) = -445.59002459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.5128816E+00 (-0.2801177E-01) number of electron 325.9999809 magnetization augmentation part 8.8384397 magnetization Broyden mixing: rms(total) = 0.49765E+00 rms(broyden)= 0.49446E+00 rms(prec ) = 0.55718E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9502 2.3014 2.3014 0.9165 0.9165 0.6844 0.6844 0.4834 0.4834 0.4278 0.3031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36717.37523165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.83556281 PAW double counting = 33696.76663424 -33027.44370120 entropy T*S EENTRO = 0.02357741 eigenvalues EBANDS = -2611.63896051 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.09998498 eV energy without entropy = -445.12356239 energy(sigma->0) = -445.10784412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.1428010E-01 (-0.8614641E-02) number of electron 325.9999809 magnetization augmentation part 8.8776553 magnetization Broyden mixing: rms(total) = 0.44782E+00 rms(broyden)= 0.44769E+00 rms(prec ) = 0.51240E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9580 2.4587 1.3782 1.3782 0.9778 0.9778 0.7024 0.7024 0.6344 0.5293 0.4816 0.3168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36718.63081123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.66451690 PAW double counting = 33979.48616163 -33310.14721817 entropy T*S EENTRO = 0.02319831 eigenvalues EBANDS = -2610.21368625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.08570488 eV energy without entropy = -445.10890319 energy(sigma->0) = -445.09343765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) : 0.3220858E+00 (-0.9636329E-02) number of electron 325.9999808 magnetization augmentation part 8.9061782 magnetization Broyden mixing: rms(total) = 0.36673E+00 rms(broyden)= 0.36662E+00 rms(prec ) = 0.42967E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 2.3514 1.6110 1.6110 1.0827 1.0827 0.8732 0.6977 0.6977 0.4937 0.4937 0.4372 0.3127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36725.29414839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.48493680 PAW double counting = 34402.86734864 -33733.48672101 entropy T*S EENTRO = 0.00588409 eigenvalues EBANDS = -2603.07305310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76361906 eV energy without entropy = -444.76950314 energy(sigma->0) = -444.76558042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.2833584E+00 (-0.7879165E-02) number of electron 325.9999808 magnetization augmentation part 8.9411898 magnetization Broyden mixing: rms(total) = 0.32997E+00 rms(broyden)= 0.32996E+00 rms(prec ) = 0.39098E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9317 2.3888 1.6313 1.6313 1.1053 1.1053 0.8712 0.6534 0.6534 0.4574 0.4574 0.4190 0.4190 0.3197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36729.17604576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26403581 PAW double counting = 34511.25414254 -33841.79492187 entropy T*S EENTRO = 0.01730631 eigenvalues EBANDS = -2598.77691160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48026065 eV energy without entropy = -444.49756696 energy(sigma->0) = -444.48602942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.6480747E-02 (-0.3035226E-02) number of electron 325.9999808 magnetization augmentation part 8.9622990 magnetization Broyden mixing: rms(total) = 0.32753E+00 rms(broyden)= 0.32753E+00 rms(prec ) = 0.38872E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8671 2.3857 1.6259 1.6259 1.1116 1.1116 0.8705 0.6496 0.6496 0.4615 0.4615 0.4328 0.4328 0.3182 0.0024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36729.11521013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.26353171 PAW double counting = 34510.68629258 -33841.22737870 entropy T*S EENTRO = 0.01778155 eigenvalues EBANDS = -2598.84389233 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.48674140 eV energy without entropy = -444.50452295 energy(sigma->0) = -444.49266858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2424 total energy-change (2. order) :-0.9239647E-02 (-0.7137517E-04) number of electron 325.9999808 magnetization augmentation part 8.9608953 magnetization Broyden mixing: rms(total) = 0.33148E+00 rms(broyden)= 0.33148E+00 rms(prec ) = 0.39318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8876 2.2281 1.5531 1.5531 1.1109 1.1109 0.8096 0.8096 0.8742 0.7220 0.7220 0.5125 0.5125 0.4466 0.3142 0.0344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36729.09988138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27464369 PAW double counting = 34525.18468339 -33855.73263020 entropy T*S EENTRO = 0.01942327 eigenvalues EBANDS = -2598.87435374 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.49598105 eV energy without entropy = -444.51540432 energy(sigma->0) = -444.50245547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) : 0.1511195E+00 (-0.2626836E-02) number of electron 325.9999801 magnetization augmentation part 9.0966680 magnetization Broyden mixing: rms(total) = 0.19478E+00 rms(broyden)= 0.19297E+00 rms(prec ) = 0.21112E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 2.4045 1.8212 1.8212 0.9965 0.9965 1.0681 1.0681 0.6747 0.6747 0.6662 0.6662 0.5168 0.5168 0.4478 0.3143 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36731.10972212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06894831 PAW double counting = 34379.21888234 -33709.66189645 entropy T*S EENTRO = -0.02378812 eigenvalues EBANDS = -2596.56941938 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.34486151 eV energy without entropy = -444.32107338 energy(sigma->0) = -444.33693213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.3457890E-01 (-0.1843414E-02) number of electron 325.9999802 magnetization augmentation part 9.0838030 magnetization Broyden mixing: rms(total) = 0.15390E+00 rms(broyden)= 0.15386E+00 rms(prec ) = 0.17798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9662 2.3225 2.3225 2.4430 0.9845 0.9845 1.0817 1.0817 0.6736 0.6736 0.7477 0.6470 0.6470 0.5107 0.5107 0.4462 0.3143 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36735.02513172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.16042189 PAW double counting = 34510.60720440 -33841.05256631 entropy T*S EENTRO = -0.02410864 eigenvalues EBANDS = -2592.70823614 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31028261 eV energy without entropy = -444.28617397 energy(sigma->0) = -444.30224640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3388290E-01 (-0.2441279E-01) number of electron 325.9999794 magnetization augmentation part 9.2317146 magnetization Broyden mixing: rms(total) = 0.24042E+00 rms(broyden)= 0.23809E+00 rms(prec ) = 0.25066E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9593 2.3691 2.3691 2.4515 1.0428 1.0428 1.0559 1.0559 0.7652 0.7652 0.7423 0.7423 0.5595 0.5595 0.3142 0.4824 0.4824 0.4343 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36741.20796287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.09037686 PAW double counting = 34658.18648650 -33988.58393357 entropy T*S EENTRO = -0.04658173 eigenvalues EBANDS = -2586.44691882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27639971 eV energy without entropy = -444.22981798 energy(sigma->0) = -444.26087247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.3210056E-01 (-0.1914431E-02) number of electron 325.9999796 magnetization augmentation part 9.1958224 magnetization Broyden mixing: rms(total) = 0.12638E+00 rms(broyden)= 0.12635E+00 rms(prec ) = 0.13193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 2.4611 2.4611 2.4703 1.1772 1.1772 1.0354 1.0354 0.7685 0.7685 0.8770 0.8770 0.5421 0.5421 0.5145 0.5145 0.4488 0.3143 0.3800 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36743.44173054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.14307755 PAW double counting = 34803.06966758 -34133.49315064 entropy T*S EENTRO = -0.03344062 eigenvalues EBANDS = -2584.22085639 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24429915 eV energy without entropy = -444.21085852 energy(sigma->0) = -444.23315227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.4600158E-02 (-0.1066756E-02) number of electron 325.9999799 magnetization augmentation part 9.1396678 magnetization Broyden mixing: rms(total) = 0.36285E-01 rms(broyden)= 0.34193E-01 rms(prec ) = 0.41209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0241 2.7361 2.7361 2.4930 2.0330 1.1692 1.1692 0.9329 0.9329 0.7589 0.7589 0.5928 0.5928 0.6586 0.6586 0.5169 0.5169 0.3142 0.4578 0.4198 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36745.80423309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.23419690 PAW double counting = 34961.02876229 -34291.50170378 entropy T*S EENTRO = -0.01787878 eigenvalues EBANDS = -2581.92017677 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.24889930 eV energy without entropy = -444.23102053 energy(sigma->0) = -444.24293971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.4953766E-02 (-0.1168366E-02) number of electron 325.9999799 magnetization augmentation part 9.1410796 magnetization Broyden mixing: rms(total) = 0.67662E-01 rms(broyden)= 0.67658E-01 rms(prec ) = 0.69440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 2.7804 2.7804 2.4576 2.4576 1.1204 1.1204 0.9315 0.9315 0.8121 0.8121 0.7797 0.7797 0.7365 0.5902 0.5902 0.5250 0.5250 0.3142 0.4711 0.4298 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36751.37494217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31306275 PAW double counting = 35135.45399417 -34465.94568316 entropy T*S EENTRO = -0.01942206 eigenvalues EBANDS = -2576.41299652 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25385307 eV energy without entropy = -444.23443101 energy(sigma->0) = -444.24737905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2120 total energy-change (2. order) :-0.1812287E-02 (-0.4942887E-03) number of electron 325.9999797 magnetization augmentation part 9.1703197 magnetization Broyden mixing: rms(total) = 0.66069E-01 rms(broyden)= 0.65710E-01 rms(prec ) = 0.71170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 2.7660 2.7660 2.4572 2.4572 1.1572 1.1572 1.0217 1.0217 0.9650 0.9650 0.7789 0.7789 0.7062 0.7062 0.5871 0.5871 0.5176 0.5176 0.3142 0.4576 0.4207 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.66951351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34105198 PAW double counting = 35131.64879703 -34462.13466645 entropy T*S EENTRO = -0.02876607 eigenvalues EBANDS = -2573.14470226 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25566536 eV energy without entropy = -444.22689929 energy(sigma->0) = -444.24607667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.4475881E-02 (-0.6615533E-03) number of electron 325.9999797 magnetization augmentation part 9.1781976 magnetization Broyden mixing: rms(total) = 0.49571E-01 rms(broyden)= 0.49526E-01 rms(prec ) = 0.57218E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0259 2.7162 2.7162 2.4724 2.4724 1.1579 1.1579 1.0016 1.0016 0.7854 0.7854 0.8647 0.8647 0.7503 0.6324 0.6324 0.6540 0.6540 0.5200 0.5200 0.3142 0.4621 0.4247 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.05532249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32491096 PAW double counting = 35006.22990748 -34336.69719015 entropy T*S EENTRO = -0.03015059 eigenvalues EBANDS = -2573.76443037 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26014124 eV energy without entropy = -444.22999065 energy(sigma->0) = -444.25009104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.6108556E-03 (-0.4221806E-04) number of electron 325.9999797 magnetization augmentation part 9.1790351 magnetization Broyden mixing: rms(total) = 0.49002E-01 rms(broyden)= 0.48997E-01 rms(prec ) = 0.56963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0406 2.6522 2.6522 2.4317 2.4317 1.1493 1.1493 1.1259 1.1259 1.0005 1.0005 0.9175 0.9175 0.7736 0.7736 0.7053 0.7053 0.5973 0.5973 0.5186 0.5186 0.3142 0.4591 0.4223 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36753.87976808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31374447 PAW double counting = 34999.01789817 -34329.48376423 entropy T*S EENTRO = -0.03057518 eigenvalues EBANDS = -2573.93042117 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26075209 eV energy without entropy = -444.23017692 energy(sigma->0) = -444.25056037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 2056 total energy-change (2. order) : 0.1296136E-02 (-0.6369636E-04) number of electron 325.9999797 magnetization augmentation part 9.1815431 magnetization Broyden mixing: rms(total) = 0.50312E-01 rms(broyden)= 0.50311E-01 rms(prec ) = 0.58169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0790 2.7818 2.7818 2.7080 2.1681 1.1370 1.1370 1.5612 1.0916 1.0916 1.1730 1.1730 0.7749 0.7749 0.9555 0.8256 0.6852 0.6852 0.5999 0.5999 0.5193 0.5193 0.3142 0.4602 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36753.29641488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30473880 PAW double counting = 34954.47346516 -34284.93533090 entropy T*S EENTRO = -0.03117780 eigenvalues EBANDS = -2574.50687025 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25945596 eV energy without entropy = -444.22827816 energy(sigma->0) = -444.24906336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3267843E-02 (-0.1186634E-03) number of electron 325.9999798 magnetization augmentation part 9.1583225 magnetization Broyden mixing: rms(total) = 0.80326E-02 rms(broyden)= 0.60200E-02 rms(prec ) = 0.70433E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0758 2.7889 2.7889 2.6993 2.1514 2.1514 1.1349 1.1349 1.0558 1.0558 1.0848 1.0848 0.7712 0.7712 0.8586 0.7994 0.7994 0.6833 0.6833 0.6024 0.6024 0.5193 0.5193 0.3142 0.4601 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36753.07592917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32746613 PAW double counting = 34918.67325959 -34249.14384240 entropy T*S EENTRO = -0.02303015 eigenvalues EBANDS = -2574.74624605 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25618811 eV energy without entropy = -444.23315796 energy(sigma->0) = -444.24851140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.1871896E-02 (-0.6652815E-04) number of electron 325.9999798 magnetization augmentation part 9.1624549 magnetization Broyden mixing: rms(total) = 0.16608E-01 rms(broyden)= 0.16607E-01 rms(prec ) = 0.18535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0539 2.7937 2.7937 2.7061 2.1639 2.1639 1.1355 1.1355 1.0660 1.0660 1.0239 1.0239 0.7728 0.7728 0.7705 0.7705 0.7674 0.7674 0.6025 0.6025 0.6424 0.6424 0.5195 0.5195 0.3142 0.4604 0.4233 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36753.17400351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32893241 PAW double counting = 34900.22547607 -34230.69453026 entropy T*S EENTRO = -0.02472900 eigenvalues EBANDS = -2574.65133964 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25806001 eV energy without entropy = -444.23333101 energy(sigma->0) = -444.24981701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.5480494E-04 (-0.8273692E-05) number of electron 325.9999798 magnetization augmentation part 9.1619053 magnetization Broyden mixing: rms(total) = 0.17743E-01 rms(broyden)= 0.17743E-01 rms(prec ) = 0.19637E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0825 2.8036 2.8036 2.7270 2.0936 1.7138 1.7138 1.1430 1.1430 1.1651 1.1651 1.0920 1.0920 0.7712 0.7712 0.8954 0.8954 0.6023 0.6023 0.6912 0.6912 0.7323 0.7323 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36753.40039378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33452914 PAW double counting = 34900.32982700 -34230.79973737 entropy T*S EENTRO = -0.02482444 eigenvalues EBANDS = -2574.42964929 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25811482 eV energy without entropy = -444.23329037 energy(sigma->0) = -444.24984000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1528 total energy-change (2. order) :-0.1181246E-03 (-0.4784465E-05) number of electron 325.9999798 magnetization augmentation part 9.1567534 magnetization Broyden mixing: rms(total) = 0.73632E-02 rms(broyden)= 0.72991E-02 rms(prec ) = 0.82479E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1327 2.8193 2.8193 3.0749 2.5108 2.1695 2.1695 1.1360 1.1360 1.1838 1.1838 1.0770 1.0770 0.7719 0.7719 0.9111 0.9111 0.7829 0.7562 0.7562 0.6779 0.6779 0.6022 0.6022 0.5194 0.5194 0.3142 0.4602 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36753.72629064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34471331 PAW double counting = 34919.02115570 -34249.49501131 entropy T*S EENTRO = -0.02337429 eigenvalues EBANDS = -2574.11155963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25823294 eV energy without entropy = -444.23485865 energy(sigma->0) = -444.25044151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5407205E-03 (-0.1384937E-04) number of electron 325.9999798 magnetization augmentation part 9.1469219 magnetization Broyden mixing: rms(total) = 0.14220E-01 rms(broyden)= 0.14042E-01 rms(prec ) = 0.15421E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1460 2.8286 2.8286 3.2502 2.5248 2.2640 2.2640 1.1387 1.1387 1.3105 1.3105 1.0411 1.0411 0.7699 0.7699 0.9324 0.9324 0.8767 0.8767 0.6887 0.6887 0.6028 0.6028 0.7331 0.6940 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.05711488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35861132 PAW double counting = 34932.59253892 -34263.07240878 entropy T*S EENTRO = -0.02079068 eigenvalues EBANDS = -2573.79174350 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25877366 eV energy without entropy = -444.23798298 energy(sigma->0) = -444.25184344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.6851852E-04 (-0.8299892E-05) number of electron 325.9999798 magnetization augmentation part 9.1512219 magnetization Broyden mixing: rms(total) = 0.48318E-02 rms(broyden)= 0.47993E-02 rms(prec ) = 0.51157E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 4.1943 2.8166 2.8166 2.5688 1.8273 1.8273 1.6403 1.6403 1.1384 1.1384 1.0810 1.0810 1.0314 1.0314 0.7713 0.7713 0.9224 0.9224 0.6026 0.6026 0.6855 0.6855 0.7654 0.7654 0.7029 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.23300832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35396920 PAW double counting = 34924.17837333 -34254.65492072 entropy T*S EENTRO = -0.02201257 eigenvalues EBANDS = -2573.61337703 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25884218 eV energy without entropy = -444.23682961 energy(sigma->0) = -444.25150466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1624 total energy-change (2. order) :-0.1379756E-03 (-0.5072888E-05) number of electron 325.9999798 magnetization augmentation part 9.1532905 magnetization Broyden mixing: rms(total) = 0.43558E-02 rms(broyden)= 0.43353E-02 rms(prec ) = 0.44439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 4.6098 2.8210 2.8210 2.5700 1.8199 1.8199 1.4759 1.4759 1.1376 1.1376 1.0957 1.0957 1.2297 1.2297 1.1604 0.7707 0.7707 0.8503 0.8503 0.6027 0.6027 0.6863 0.6863 0.7655 0.7655 0.6549 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.29290272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35084229 PAW double counting = 34914.57322075 -34245.04751339 entropy T*S EENTRO = -0.02245706 eigenvalues EBANDS = -2573.55230395 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25898015 eV energy without entropy = -444.23652309 energy(sigma->0) = -444.25149447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 1296 total energy-change (2. order) :-0.2361552E-04 (-0.1414657E-05) number of electron 325.9999798 magnetization augmentation part 9.1524938 magnetization Broyden mixing: rms(total) = 0.33923E-02 rms(broyden)= 0.33921E-02 rms(prec ) = 0.35297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2292 5.2816 2.8209 2.8209 2.4479 2.4479 1.9634 1.9634 1.5692 1.5692 1.1376 1.1376 1.0526 1.0526 0.7709 0.7709 0.9749 0.9749 0.9069 0.9069 0.9370 0.6026 0.6026 0.6857 0.6857 0.7926 0.7076 0.7076 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.47643947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35333152 PAW double counting = 34920.42176768 -34250.89750917 entropy T*S EENTRO = -0.02229230 eigenvalues EBANDS = -2573.36999595 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25900377 eV energy without entropy = -444.23671147 energy(sigma->0) = -444.25157300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.2988037E-04 (-0.6128347E-06) number of electron 325.9999798 magnetization augmentation part 9.1522411 magnetization Broyden mixing: rms(total) = 0.33666E-02 rms(broyden)= 0.33659E-02 rms(prec ) = 0.35431E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2573 5.8838 2.8338 2.8338 2.2909 2.2909 2.6703 2.4474 1.4423 1.4423 1.1379 1.1379 1.0836 1.0836 1.1110 1.1110 0.7709 0.7709 0.8439 0.8439 0.6027 0.6027 0.6864 0.6864 0.8197 0.8197 0.7701 0.7701 0.6899 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.54152204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35293477 PAW double counting = 34919.68943373 -34250.16532712 entropy T*S EENTRO = -0.02221724 eigenvalues EBANDS = -2573.30446967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25903365 eV energy without entropy = -444.23681641 energy(sigma->0) = -444.25162790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 1192 total energy-change (2. order) :-0.1030833E-04 (-0.4741489E-06) number of electron 325.9999798 magnetization augmentation part 9.1528667 magnetization Broyden mixing: rms(total) = 0.28295E-02 rms(broyden)= 0.28267E-02 rms(prec ) = 0.28902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2559 6.0056 2.8359 2.8359 2.7001 2.3114 2.3114 2.4149 1.1378 1.1378 1.4030 1.4030 1.1984 1.1984 1.1098 1.1098 0.7708 0.7708 0.8829 0.8829 0.8582 0.8582 0.6026 0.6026 0.6857 0.6857 0.8057 0.8057 0.6802 0.6802 0.5194 0.5194 0.3142 0.4603 0.4232 0.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.60046217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35097929 PAW double counting = 34919.80630026 -34250.28167932 entropy T*S EENTRO = -0.02238098 eigenvalues EBANDS = -2573.24393497 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25904396 eV energy without entropy = -444.23666298 energy(sigma->0) = -444.25158363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4048030E-05 (-0.2781277E-06) number of electron 325.9999798 magnetization augmentation part 9.1528667 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22041.85025972 -Hartree energ DENC = -36754.63018752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35031481 PAW double counting = 34920.11173891 -34250.58666387 entropy T*S EENTRO = -0.02252481 eigenvalues EBANDS = -2573.21385945 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.25904801 eV energy without entropy = -444.23652320 energy(sigma->0) = -444.25153974 -------------------------------------------------------------------------------------------------------- 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 -89.6493 2 -89.6916 3 -89.6501 4 -89.6614 5 -89.7824 6 -89.7987 7 -89.5217 8 -89.9954 9 -89.5297 10 -89.9876 11 -90.4758 12 -89.6250 13 -89.6644 14 -89.6287 15 -89.7040 16 -89.7672 17 -89.7804 18 -89.6319 19 -89.9844 20 -89.6378 21 -89.9933 22 -89.6478 23 -89.7005 24 -89.6495 25 -89.6563 26 -89.9061 27 -89.7724 28 -89.5004 29 -89.9972 30 -89.5105 31 -89.9891 32 -89.6281 33 -89.6640 34 -89.6302 35 -89.7082 36 -89.7323 37 -89.9010 38 -89.6615 39 -89.9839 40 -89.6666 41 -89.9944 42 -90.3751 43 -76.4500 44 -76.6436 45 -76.7853 46 -76.7901 47 -76.5523 48 -76.2448 49 -76.7886 50 -76.7864 51 -76.3346 52 -76.6025 53 -76.7829 54 -76.7880 55 -76.5913 56 -76.4536 57 -76.7890 58 -76.7835 59 -39.8487 60 -40.0912 61 -40.1251 62 -39.7663 63 -40.3114 64 -40.1208 65 -40.0954 66 -40.1800 67 -39.7617 68 -40.0975 69 -40.1208 70 -39.7445 71 -40.1230 72 -40.0911 73 -38.1931 74 -68.2541 75 -80.7806 76 -80.6950 77 -80.5117 78 -80.8529 79 -79.5358 80 -79.3600 E-fermi : -0.6572 XC(G=0): -5.5670 alpha+bet : -5.7814 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2293 2.00000 2 -25.1147 2.00000 3 -24.6852 2.00000 4 -24.5411 2.00000 5 -23.5079 2.00000 6 -21.5272 2.00000 7 -21.4841 2.00000 8 -21.4098 2.00000 9 -20.9956 2.00000 10 -20.9951 2.00000 11 -20.9914 2.00000 12 -20.9896 2.00000 13 -20.8498 2.00000 14 -20.8032 2.00000 15 -20.7944 2.00000 16 -20.6373 2.00000 17 -20.5547 2.00000 18 -20.5421 2.00000 19 -20.4945 2.00000 20 -20.4937 2.00000 21 -20.4351 2.00000 22 -20.2557 2.00000 23 -16.2993 2.00000 24 -12.1711 2.00000 25 -11.4941 2.00000 26 -11.1749 2.00000 27 -11.0954 2.00000 28 -10.7613 2.00000 29 -10.7526 2.00000 30 -10.5412 2.00000 31 -10.4409 2.00000 32 -10.2492 2.00000 33 -10.2434 2.00000 34 -10.1318 2.00000 35 -10.1203 2.00000 36 -10.0300 2.00000 37 -10.0254 2.00000 38 -9.8973 2.00000 39 -9.8602 2.00000 40 -9.8518 2.00000 41 -9.5520 2.00000 42 -9.5083 2.00000 43 -9.4569 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-4.9361 2.00000 97 -4.9236 2.00000 98 -4.8434 2.00000 99 -4.8127 2.00000 100 -4.8111 2.00000 101 -4.7503 2.00000 102 -4.7286 2.00000 103 -4.6106 2.00000 104 -4.5709 2.00000 105 -4.5257 2.00000 106 -4.4997 2.00000 107 -4.4589 2.00000 108 -4.4491 2.00000 109 -4.4215 2.00000 110 -4.3769 2.00000 111 -4.3579 2.00000 112 -4.3228 2.00000 113 -4.2969 2.00000 114 -4.2332 2.00000 115 -4.2215 2.00000 116 -4.1975 2.00000 117 -4.0414 2.00000 118 -4.0111 2.00000 119 -3.9481 2.00000 120 -3.9276 2.00000 121 -3.8987 2.00000 122 -3.8758 2.00000 123 -3.8304 2.00000 124 -3.8053 2.00000 125 -3.6420 2.00000 126 -3.5773 2.00000 127 -3.5337 2.00000 128 -3.5166 2.00000 129 -3.4999 2.00000 130 -3.4189 2.00000 131 -3.3546 2.00000 132 -3.3100 2.00000 133 -3.2875 2.00000 134 -3.2612 2.00000 135 -3.2428 2.00000 136 -3.0041 2.00000 137 -2.9642 2.00000 138 -2.5541 2.00000 139 -2.4652 2.00000 140 -2.4415 2.00000 141 -2.3606 2.00000 142 -2.2674 2.00000 143 -2.1401 2.00000 144 -2.1375 2.00000 145 -2.1275 2.00000 146 -2.1231 2.00000 147 -2.1027 2.00000 148 -2.0596 2.00000 149 -2.0492 2.00000 150 -2.0296 2.00000 151 -1.9822 2.00000 152 -1.9665 2.00000 153 -1.8853 2.00000 154 -1.8080 2.00000 155 -1.7719 2.00000 156 -1.7568 2.00000 157 -1.6103 2.00000 158 -1.5706 2.00000 159 -1.4615 2.00000 160 -1.2567 2.00019 161 -1.0261 2.02556 162 -0.7885 1.88777 163 -0.5959 0.50747 164 -0.4708 -0.03306 165 0.4970 -0.00000 166 0.8202 -0.00000 167 0.8269 -0.00000 168 0.8906 -0.00000 169 0.8939 -0.00000 170 0.8980 -0.00000 171 1.0731 -0.00000 172 1.0995 -0.00000 173 1.1352 -0.00000 174 1.1861 -0.00000 175 1.2393 -0.00000 176 1.3967 -0.00000 177 1.4126 -0.00000 178 1.5603 -0.00000 179 1.7332 -0.00000 180 1.7706 -0.00000 181 1.8850 -0.00000 182 1.8907 -0.00000 183 2.2587 -0.00000 184 2.2647 -0.00000 185 2.3335 -0.00000 186 2.4104 -0.00000 187 2.4237 -0.00000 188 2.4627 -0.00000 189 2.5839 -0.00000 190 2.6293 -0.00000 191 2.6475 -0.00000 192 2.6729 -0.00000 193 2.7064 -0.00000 194 2.7274 -0.00000 195 2.7394 -0.00000 196 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0.104E+02 0.143E-01 -.558E-02 -.169E-01 ----------------------------------------------------------------------------------------------- -.763E+02 0.918E+00 0.600E+01 0.853E-13 -.568E-12 -.142E-12 0.763E+02 -.794E+00 -.603E+01 -.528E-02 -.132E+00 0.130E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49869 7.77152 0.68493 0.000257 -0.001523 0.005141 6.50134 9.75242 4.81944 -0.002711 0.000881 -0.007198 0.75025 7.77095 2.09303 -0.000505 -0.003138 -0.005190 0.75289 9.70054 3.44566 -0.003515 -0.004948 0.006236 6.55072 13.70167 4.71864 -0.020886 -0.008642 0.000738 0.79147 13.60519 3.33634 0.012001 -0.023541 0.058293 6.50437 11.60217 0.70792 0.007496 -0.004916 -0.000222 6.47087 5.80051 4.79073 0.003000 0.003420 -0.005784 0.75939 11.60421 2.09134 0.006276 0.007857 -0.007674 0.72360 5.78358 3.40444 0.000928 0.002668 0.007102 2.63845 16.66575 5.66484 -0.405342 -0.702274 0.519675 6.49910 7.78717 6.11554 0.004775 -0.002656 0.006733 6.50703 9.70764 10.17658 0.000673 -0.001789 -0.007575 0.75171 7.79362 7.51555 0.003737 -0.005657 -0.007255 0.76004 9.76923 8.80038 -0.001359 -0.014502 0.017266 6.50804 13.59388 10.28980 -0.027052 0.000867 -0.066532 0.75142 13.68512 8.92732 0.052819 0.500469 -0.280891 6.51318 11.74963 6.09479 -0.003014 0.006658 0.005309 6.47112 5.78150 10.21702 0.004292 0.002401 -0.010102 0.75869 11.75684 7.50606 -0.008035 0.042381 0.025020 0.72389 5.80281 8.83188 0.002697 -0.002308 0.008177 2.66585 7.77077 0.68551 0.000571 -0.001267 0.004190 2.67207 9.74405 4.81480 -0.001590 0.011491 -0.005319 4.58231 7.77026 2.09095 0.001485 -0.001002 -0.004118 4.58867 9.70002 3.44266 -0.000900 -0.012008 0.013171 2.71689 13.65679 4.69791 0.033747 0.217934 0.116670 4.64102 13.61690 3.33717 -0.011049 -0.040280 0.039975 2.67918 11.59982 0.71575 -0.000347 0.002058 0.000474 2.64012 5.79672 4.79000 0.000755 0.004269 -0.007258 4.59716 11.61111 2.09991 0.004744 -0.020113 -0.031089 4.55560 5.78271 3.40239 0.001676 0.004506 0.007971 2.66674 7.78215 6.11571 0.003796 -0.002701 0.005325 2.67371 9.70761 10.17938 0.000827 0.002742 0.000189 4.58312 7.79034 7.51425 0.002387 -0.001709 -0.006859 4.59048 9.76183 8.80405 -0.001099 0.007170 0.006889 2.67130 13.58926 10.30092 -0.027244 -0.006594 -0.058559 4.57846 13.66626 8.92524 -0.033980 0.124344 -0.070664 2.67865 11.73097 6.10360 -0.006977 0.050899 0.003599 2.63862 5.78093 10.21787 0.005061 0.003200 -0.008611 4.59702 11.74693 7.50396 -0.000260 0.032222 0.015022 4.55486 5.80100 8.83257 0.003594 0.001172 0.007346 4.61555 16.69548 8.03042 0.059095 -0.354960 0.094510 2.75279 15.02574 5.63430 0.087292 0.088984 -0.183745 0.85626 14.92947 2.30054 -0.009868 0.049103 -0.029185 2.55590 4.50041 5.86739 0.002087 -0.005310 0.003379 0.63874 4.47542 2.34112 0.000080 -0.007195 -0.003378 2.76736 14.90885 0.49956 0.003721 0.027773 0.052231 0.88920 15.12532 8.09684 0.518442 -0.773582 0.248182 2.55474 4.47413 0.44547 0.001311 -0.006399 0.002369 0.64056 4.51293 7.74667 0.001224 -0.008901 -0.003169 6.48941 15.07372 5.64273 0.022252 0.040692 -0.011232 4.70663 14.91992 2.27743 -0.024017 0.047044 -0.010832 6.38710 4.50609 5.87033 0.000459 -0.005574 0.002282 4.47214 4.47409 2.33954 -0.000412 -0.004388 -0.001580 6.60740 14.92222 0.47899 -0.041179 0.044428 0.079433 4.53494 15.06496 8.04474 0.024885 -0.218548 0.110017 6.38794 4.47516 0.44517 0.000631 -0.004830 0.002277 4.47122 4.51090 7.74780 0.001058 -0.007019 -0.002941 0.09172 15.02578 1.64716 0.002021 -0.010386 0.002137 7.14776 4.42300 6.52261 0.002592 -0.000506 -0.000350 1.39744 4.38675 1.68927 0.002760 0.000282 -0.001685 2.00395 15.02647 1.15127 0.020931 -0.010509 -0.026229 0.20305 15.78996 7.95783 -0.534783 0.233988 0.076883 7.14569 4.38892 1.09883 0.002785 -0.000229 -0.001262 1.40192 4.42624 7.09593 0.001854 -0.001988 -0.000530 7.22000 15.72833 5.64774 -0.028908 -0.032090 -0.044006 3.93036 15.02522 1.63675 0.010782 -0.012220 0.023818 3.31559 4.41696 6.52040 0.004330 0.000703 -0.000324 5.23009 4.38645 1.68642 0.002099 0.001720 0.002014 5.84139 15.02565 1.13497 0.031923 0.011233 -0.028699 3.31361 4.38629 1.09740 0.001638 0.000967 0.000346 5.23240 4.42653 7.09637 0.003017 -0.002311 -0.000124 3.49740 18.39847 6.93781 0.074487 -0.726807 -0.029098 3.58205 17.33642 6.88044 -0.283165 0.534714 -0.094458 6.17019 17.05102 7.81725 0.111118 0.076500 -0.007137 2.89068 17.22043 4.20567 0.189117 0.201671 -0.371473 4.28259 17.24316 9.48865 0.008387 0.095166 0.150381 1.05961 16.95365 5.90961 -0.020311 0.079955 -0.111701 3.27779 20.07808 7.19909 0.130073 -0.003355 -0.148145 4.37886 19.71553 5.96743 0.018464 0.494142 -0.028589 ----------------------------------------------------------------------------------- total drift: -0.021069 -0.008758 -0.024913 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2590480071 eV energy without entropy= -444.2365231977 energy(sigma->0) = -444.25153974 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.724 0.925 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.717 5 0.704 0.924 0.164 1.793 6 0.709 0.928 0.152 1.790 7 0.726 0.940 0.059 1.725 8 0.706 0.915 0.148 1.770 9 0.725 0.939 0.059 1.724 10 0.706 0.917 0.148 1.772 11 0.629 0.955 0.484 2.067 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 0.724 0.923 0.060 1.707 16 0.710 0.929 0.152 1.792 17 0.704 0.915 0.159 1.777 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.726 0.917 0.055 1.698 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.704 0.914 0.163 1.780 27 0.710 0.926 0.152 1.788 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.940 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 0.930 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 0.928 0.152 1.790 37 0.703 0.914 0.165 1.782 38 0.725 0.920 0.056 1.701 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.916 0.148 1.770 42 0.629 0.962 0.493 2.085 43 1.236 2.966 0.005 4.207 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.241 2.949 0.009 4.199 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.188 51 1.244 2.941 0.010 4.195 52 1.247 2.936 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 2.933 0.009 4.190 56 1.235 2.974 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 0.137 0.006 0.000 0.143 63 0.150 0.006 0.000 0.157 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.146 0.006 0.000 0.152 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 0.137 0.004 0.000 0.141 74 0.960 2.264 0.008 3.231 75 1.472 3.755 0.005 5.232 76 1.474 3.754 0.006 5.235 77 1.474 3.752 0.006 5.232 78 1.471 3.755 0.005 5.231 79 1.502 3.557 0.003 5.063 80 1.503 3.554 0.003 5.060 -------------------------------------------------- tot 61.81 110.39 5.01 177.22 total amount of memory used by VASP MPI-rank0 810228. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9213. 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): 850.699 User time (sec): 848.539 System time (sec): 2.160 Elapsed time (sec): 850.733 Maximum memory used (kb): 1617952. Average memory used (kb): N/A Minor page faults: 213031 Major page faults: 0 Voluntary context switches: 8719