vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 17:12:17 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38 2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38 6 0.104 0.538 0.308- 44 1.68 26 2.36 9 2.36 5 2.36 7 0.849 0.459 0.065- 13 2.34 16 2.36 30 2.37 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.332 0.658 0.530- 76 1.60 78 1.64 43 1.65 74 1.66 12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39 15 0.100 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36 17 0.100 0.542 0.823- 48 1.65 36 2.35 16 2.36 20 2.40 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40 21 0.095 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 2.36 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 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.37 27 0.606 0.539 0.309- 52 1.68 26 2.35 5 2.37 30 2.37 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37 29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39 30 0.601 0.459 0.195- 25 2.34 27 2.37 7 2.37 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35 37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38 38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38 39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38 40 0.600 0.464 0.692- 35 2.37 38 2.38 37 2.38 18 2.38 41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39 42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.67 43 0.357 0.593 0.521- 11 1.65 26 1.65 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.363 0.589 0.047- 62 1.01 36 1.68 48 0.130 0.599 0.754- 63 0.99 17 1.65 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.714- 65 1.01 21 1.69 51 0.853 0.594 0.526- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.541- 60 1.01 8 1.69 54 0.584 0.177 0.216- 69 1.00 31 1.69 55 0.862 0.589 0.045- 70 1.01 16 1.68 56 0.595 0.595 0.743- 42 1.64 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.263 0.594 0.106- 47 1.01 63 0.032 0.623 0.733- 48 0.99 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.622 0.521- 51 0.98 67 0.513 0.594 0.152- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.174 0.156- 54 1.00 70 0.762 0.594 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.444 0.726 0.648- 74 1.06 74 0.452 0.684 0.642- 73 1.06 11 1.66 42 1.67 75 0.798 0.675 0.721- 42 1.61 76 0.362 0.679 0.393- 11 1.60 77 0.560 0.680 0.879- 42 1.60 78 0.123 0.668 0.551- 11 1.64 79 0.449 0.784 0.646- 80 0.576 0.766 0.516- 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) 0.848360300 0.307121390 0.062984610 0.848824010 0.385135920 0.444720790 0.098335730 0.307014280 0.192914340 0.098572580 0.383163000 0.317823270 0.855699890 0.541331360 0.436708430 0.104048730 0.537618620 0.307777550 0.849415860 0.458608550 0.065011960 0.845020670 0.229339410 0.442181030 0.099752730 0.458452350 0.193138950 0.094879810 0.228583520 0.313906730 0.332077560 0.657987670 0.529993880 0.848814740 0.307691500 0.564563160 0.849067560 0.383620360 0.939103320 0.098791990 0.308153160 0.693804130 0.099522400 0.386373290 0.812454060 0.849256640 0.537488110 0.948677960 0.100392250 0.541891520 0.823302090 0.850145810 0.464057280 0.562250120 0.845039290 0.228532340 0.942713110 0.099090130 0.465368190 0.693342290 0.095109550 0.229387180 0.814873580 0.348409310 0.307107230 0.063025580 0.348913910 0.385213030 0.444474350 0.598400440 0.307101580 0.192861370 0.599132280 0.383177520 0.317867100 0.354685260 0.539928180 0.433669820 0.605713020 0.538531880 0.308858950 0.350491860 0.458391810 0.066319980 0.345010130 0.229116490 0.442015380 0.600643660 0.458959890 0.194611070 0.595044380 0.228715840 0.313918120 0.348552480 0.307585700 0.564347160 0.349552930 0.383717890 0.939588290 0.598609270 0.307928130 0.693530850 0.599149950 0.385921740 0.812162690 0.348299960 0.536777110 0.950958190 0.596720300 0.539718700 0.823748140 0.349330240 0.464165980 0.562640200 0.345053450 0.228500420 0.942799500 0.599842330 0.464383080 0.692418940 0.595031220 0.229272950 0.814808050 0.596837240 0.659328710 0.742716880 0.357493660 0.593386140 0.521027160 0.111538220 0.589624930 0.211593620 0.333999640 0.177837150 0.541145380 0.083703850 0.176896220 0.215945200 0.362544460 0.588671780 0.046672220 0.130354850 0.599046210 0.753679220 0.333821110 0.176944220 0.041097730 0.084017080 0.178575750 0.714467600 0.853488250 0.593963230 0.526297670 0.614157910 0.589978340 0.211370380 0.833844120 0.178119350 0.541429120 0.584011180 0.177059180 0.215893390 0.861682860 0.589484480 0.044709630 0.594973300 0.594559900 0.743062050 0.833959970 0.176986290 0.041021430 0.583893760 0.178356610 0.714695310 0.011961490 0.593422730 0.151179540 0.933118600 0.174775920 0.601552410 0.182743540 0.173362640 0.155853280 0.262584870 0.593615900 0.106000370 0.032445410 0.622883270 0.732817960 0.932933380 0.173465930 0.101192070 0.183476650 0.175036160 0.654547270 0.942897560 0.621677490 0.521111750 0.513403150 0.593879050 0.151929160 0.433188230 0.174451250 0.601304670 0.682974860 0.173522480 0.155739250 0.762167110 0.594066950 0.104971880 0.432853930 0.173456990 0.101213440 0.683266480 0.174935250 0.654665450 0.443848440 0.725817210 0.647893480 0.452402540 0.684042040 0.642417140 0.798330990 0.674938580 0.720979150 0.362135210 0.679230250 0.392938310 0.559572830 0.680259920 0.879451910 0.123441850 0.668323430 0.550718760 0.448732200 0.783599750 0.646225790 0.576437240 0.765718480 0.515855190 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) 0.84836030 0.30712139 0.06298461 0.84882401 0.38513592 0.44472079 0.09833573 0.30701428 0.19291434 0.09857258 0.38316300 0.31782327 0.85569989 0.54133136 0.43670843 0.10404873 0.53761862 0.30777755 0.84941586 0.45860855 0.06501196 0.84502067 0.22933941 0.44218103 0.09975273 0.45845235 0.19313895 0.09487981 0.22858352 0.31390673 0.33207756 0.65798767 0.52999388 0.84881474 0.30769150 0.56456316 0.84906756 0.38362036 0.93910332 0.09879199 0.30815316 0.69380413 0.09952240 0.38637329 0.81245406 0.84925664 0.53748811 0.94867796 0.10039225 0.54189152 0.82330209 0.85014581 0.46405728 0.56225012 0.84503929 0.22853234 0.94271311 0.09909013 0.46536819 0.69334229 0.09510955 0.22938718 0.81487358 0.34840931 0.30710723 0.06302558 0.34891391 0.38521303 0.44447435 0.59840044 0.30710158 0.19286137 0.59913228 0.38317752 0.31786710 0.35468526 0.53992818 0.43366982 0.60571302 0.53853188 0.30885895 0.35049186 0.45839181 0.06631998 0.34501013 0.22911649 0.44201538 0.60064366 0.45895989 0.19461107 0.59504438 0.22871584 0.31391812 0.34855248 0.30758570 0.56434716 0.34955293 0.38371789 0.93958829 0.59860927 0.30792813 0.69353085 0.59914995 0.38592174 0.81216269 0.34829996 0.53677711 0.95095819 0.59672030 0.53971870 0.82374814 0.34933024 0.46416598 0.56264020 0.34505345 0.22850042 0.94279950 0.59984233 0.46438308 0.69241894 0.59503122 0.22927295 0.81480805 0.59683724 0.65932871 0.74271688 0.35749366 0.59338614 0.52102716 0.11153822 0.58962493 0.21159362 0.33399964 0.17783715 0.54114538 0.08370385 0.17689622 0.21594520 0.36254446 0.58867178 0.04667222 0.13035485 0.59904621 0.75367922 0.33382111 0.17694422 0.04109773 0.08401708 0.17857575 0.71446760 0.85348825 0.59396323 0.52629767 0.61415791 0.58997834 0.21137038 0.83384412 0.17811935 0.54142912 0.58401118 0.17705918 0.21589339 0.86168286 0.58948448 0.04470963 0.59497330 0.59455990 0.74306205 0.83395997 0.17698629 0.04102143 0.58389376 0.17835661 0.71469531 0.01196149 0.59342273 0.15117954 0.93311860 0.17477592 0.60155241 0.18274354 0.17336264 0.15585328 0.26258487 0.59361590 0.10600037 0.03244541 0.62288327 0.73281796 0.93293338 0.17346593 0.10119207 0.18347665 0.17503616 0.65454727 0.94289756 0.62167749 0.52111175 0.51340315 0.59387905 0.15192916 0.43318823 0.17445125 0.60130467 0.68297486 0.17352248 0.15573925 0.76216711 0.59406695 0.10497188 0.43285393 0.17345699 0.10121344 0.68326648 0.17493525 0.65466545 0.44384844 0.72581721 0.64789348 0.45240254 0.68404204 0.64241714 0.79833099 0.67493858 0.72097915 0.36213521 0.67923025 0.39293831 0.55957283 0.68025992 0.87945191 0.12344185 0.66832343 0.55071876 0.44873220 0.78359975 0.64622579 0.57643724 0.76571848 0.51585519 position of ions in cartesian coordinates (Angst): 6.50106981 7.77821775 0.68258059 6.50462327 9.75402934 4.81955483 0.75355653 7.77550506 2.09066286 0.75537154 9.70406277 3.44433341 6.55731383 13.70986629 4.73272280 0.79733582 13.61583669 3.33546533 6.50915868 11.61481186 0.70455151 6.47547790 5.80829577 4.79203079 0.76441515 11.61085591 2.09309702 0.72707347 5.78915194 3.40188885 2.54474355 16.66432733 5.74368148 6.50455223 7.79265647 6.11831775 6.50648962 9.71564596 10.17730685 0.75705290 7.80434856 7.51893575 0.76265010 9.78536722 8.80477589 6.50793856 13.61253137 10.28106971 0.76931585 13.72405301 8.92233881 6.51475236 11.75280748 6.09325074 6.47562058 5.78785575 10.21642708 0.75933758 11.78600785 7.51393067 0.72883399 5.80950560 8.83099685 2.66989538 7.77785913 0.68302460 2.67376218 9.75598224 4.81688409 4.58560241 7.77771604 2.09008881 4.59121057 9.70443051 3.44480841 2.71798862 13.67432907 4.69979259 4.64163944 13.63896610 3.34718474 2.68585417 11.60932266 0.71872687 2.64384713 5.80265005 4.79023560 4.60279243 11.62370997 2.10905076 4.55988459 5.79250311 3.40201229 2.67099251 7.78997696 6.11597690 2.67865906 9.71811603 10.18256259 4.58720270 7.79864941 7.51597414 4.59134598 9.77393117 8.80161823 2.66905742 13.59452444 10.30578115 4.57272733 13.66902374 8.92717277 2.67695256 11.75556044 6.09747813 2.64417909 5.78704734 10.21736331 4.59665176 11.76105876 7.50392408 4.55978374 5.80661259 8.83028669 4.57362345 16.69829078 8.04901593 2.73950967 15.02821606 5.64650680 0.85472853 14.93295890 2.29309507 2.55947264 4.50393923 5.86453318 0.64143097 4.48010905 2.34025428 2.77821445 14.90881923 0.50579898 0.99892225 15.17156412 8.16781766 2.55810455 4.48132470 0.44538679 0.64383129 4.52264516 7.74287114 6.54036581 15.04283156 5.70362469 4.70635348 14.94190943 2.29067576 6.38983088 4.51108628 5.86760815 4.47533607 4.48423620 2.33969280 6.60316192 14.92940184 0.48452988 4.55933990 15.05794294 8.05275663 6.39071865 4.48239018 0.44455990 4.47443627 4.51709518 7.74533890 0.09166209 15.02914274 1.63837198 7.15058114 4.42640991 6.51917987 1.40038202 4.39061689 1.68902252 2.01221412 15.03403501 1.14875357 0.24863242 15.77526627 7.94173877 7.14916178 4.39323284 1.09664477 1.40599992 4.43300080 7.09349895 7.22551829 15.74472845 5.64742352 3.93425968 15.04069960 1.64649581 3.31956473 4.41818725 6.51649505 5.23370465 4.39466503 1.68778674 5.84056278 15.04545839 1.13760756 3.31700295 4.39300642 1.09687636 5.23593936 4.43044513 7.09477969 3.40125498 18.38219182 7.02139010 3.46680590 17.32418551 6.96204157 6.11769021 17.09362946 7.81343850 2.77507833 17.20232116 4.25837463 4.28806255 17.22839879 9.53084901 0.94594724 16.92609285 5.96828239 3.43867972 19.84560399 7.00331690 4.41729621 19.39273937 5.59045682 -------------------------------------------------------------------------------------------------------- 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 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. 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 2354 Maximum index for augmentation-charges 4214 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2098730E+04 (-0.1159951E+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 = 22473.86104002 -Hartree energ DENC = -36656.82329691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78044982 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01208919 eigenvalues EBANDS = -528.18745598 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.73017901 eV energy without entropy = 2098.71808983 energy(sigma->0) = 2098.72614928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2160 total energy-change (2. order) :-0.2237717E+04 (-0.2147919E+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 = 22473.86104002 -Hartree energ DENC = -36656.82329691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78044982 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00735639 eigenvalues EBANDS = -2765.89935479 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -138.98645259 eV energy without entropy = -138.99380898 energy(sigma->0) = -138.98890472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.3248845E+03 (-0.3192950E+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 = 22473.86104002 -Hartree energ DENC = -36656.82329691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78044982 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03240607 eigenvalues EBANDS = -3090.74406512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -463.87092538 eV energy without entropy = -463.83851931 energy(sigma->0) = -463.86012336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.1312556E+02 (-0.1307694E+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 = 22473.86104002 -Hartree energ DENC = -36656.82329691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78044982 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03134597 eigenvalues EBANDS = -3103.87068958 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.99648973 eV energy without entropy = -476.96514377 energy(sigma->0) = -476.98604108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2136 total energy-change (2. order) :-0.4665196E+00 (-0.4663019E+00) number of electron 325.9999843 magnetization augmentation part 12.3253048 magnetization Broyden mixing: rms(total) = 0.43241E+01 rms(broyden)= 0.43211E+01 rms(prec ) = 0.45258E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -36656.82329691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.78044982 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03144502 eigenvalues EBANDS = -3104.33711011 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.46300931 eV energy without entropy = -477.43156430 energy(sigma->0) = -477.45252764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2461723E+02 (-0.1473547E+02) number of electron 325.9999816 magnetization augmentation part 7.9006085 magnetization Broyden mixing: rms(total) = 0.42130E+01 rms(broyden)= 0.42108E+01 rms(prec ) = 0.46226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5228 0.5228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37047.95490674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.88211124 PAW double counting = 19949.11307037 -19280.61285570 entropy T*S EENTRO = 0.01941278 eigenvalues EBANDS = -2709.03552931 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.84578313 eV energy without entropy = -452.86519591 energy(sigma->0) = -452.85225406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.1053062E+01 (-0.8312828E+01) number of electron 325.9999875 magnetization augmentation part 9.6008487 magnetization Broyden mixing: rms(total) = 0.21886E+01 rms(broyden)= 0.21853E+01 rms(prec ) = 0.23241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7557 1.1564 0.3550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37082.01932695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.47477946 PAW double counting = 23429.37633266 -22759.00072358 entropy T*S EENTRO = -0.02351310 eigenvalues EBANDS = -2676.44930829 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -453.89884559 eV energy without entropy = -453.87533249 energy(sigma->0) = -453.89100789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.6444960E+01 (-0.9941996E+00) number of electron 325.9999875 magnetization augmentation part 9.6381733 magnetization Broyden mixing: rms(total) = 0.13650E+01 rms(broyden)= 0.13649E+01 rms(prec ) = 0.14984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1117 0.3952 0.9516 1.9884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37130.73718424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.27867072 PAW double counting = 28973.73478974 -28304.31102178 entropy T*S EENTRO = -0.01455298 eigenvalues EBANDS = -2625.14750171 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.45388603 eV energy without entropy = -447.43933305 energy(sigma->0) = -447.44903503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5613690E+00 (-0.1521741E+01) number of electron 325.9999868 magnetization augmentation part 8.8301747 magnetization Broyden mixing: rms(total) = 0.12018E+01 rms(broyden)= 0.11913E+01 rms(prec ) = 0.12570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8807 1.9665 0.9652 0.3854 0.2058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37157.95522973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55898381 PAW double counting = 34800.73574622 -34132.41030588 entropy T*S EENTRO = 0.01987283 eigenvalues EBANDS = -2602.58449851 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.89251703 eV energy without entropy = -446.91238986 energy(sigma->0) = -446.89914131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.8405614E+00 (-0.3784966E+00) number of electron 325.9999870 magnetization augmentation part 8.8235908 magnetization Broyden mixing: rms(total) = 0.10661E+01 rms(broyden)= 0.10653E+01 rms(prec ) = 0.11177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8441 1.9179 0.9650 0.3950 0.4712 0.4712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37159.01435889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.54813350 PAW double counting = 34863.09185064 -34194.52717174 entropy T*S EENTRO = 0.03268311 eigenvalues EBANDS = -2600.92600646 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.05195563 eV energy without entropy = -446.08463874 energy(sigma->0) = -446.06285000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.5125066E+00 (-0.3559526E-01) number of electron 325.9999865 magnetization augmentation part 8.8572651 magnetization Broyden mixing: rms(total) = 0.95208E+00 rms(broyden)= 0.95172E+00 rms(prec ) = 0.10068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9281 1.6778 1.0952 1.0952 0.9256 0.3953 0.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37157.83561954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.39543278 PAW double counting = 34545.02063412 -33876.16288751 entropy T*S EENTRO = 0.01877019 eigenvalues EBANDS = -2601.71869331 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53944905 eV energy without entropy = -445.55821924 energy(sigma->0) = -445.54570578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1378155E+01 (-0.1929695E+00) number of electron 325.9999869 magnetization augmentation part 9.3557587 magnetization Broyden mixing: rms(total) = 0.48773E+00 rms(broyden)= 0.47845E+00 rms(prec ) = 0.53109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9839 2.2733 1.0389 1.0389 0.8760 0.8760 0.3922 0.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37159.25080963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.65288114 PAW double counting = 33498.86595509 -32829.26104261 entropy T*S EENTRO = -0.07856690 eigenvalues EBANDS = -2598.83262554 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.16129423 eV energy without entropy = -444.08272733 energy(sigma->0) = -444.13510527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) :-0.2764209E-01 (-0.1420023E+00) number of electron 325.9999870 magnetization augmentation part 9.0131069 magnetization Broyden mixing: rms(total) = 0.36894E+00 rms(broyden)= 0.36253E+00 rms(prec ) = 0.40000E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8981 2.3162 1.0647 1.0647 0.7834 0.7834 0.4148 0.4148 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37164.43239667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.94422540 PAW double counting = 34484.92805392 -33815.36711794 entropy T*S EENTRO = -0.02047874 eigenvalues EBANDS = -2594.98413652 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18893633 eV energy without entropy = -444.16845759 energy(sigma->0) = -444.18211008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7105508E-01 (-0.8125461E-01) number of electron 325.9999870 magnetization augmentation part 9.1975640 magnetization Broyden mixing: rms(total) = 0.19490E+00 rms(broyden)= 0.19191E+00 rms(prec ) = 0.20079E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9192 2.3283 1.1617 1.1617 1.0003 0.7421 0.7421 0.4317 0.3862 0.3187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37166.75565575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.90386136 PAW double counting = 34423.88712679 -33754.28047613 entropy T*S EENTRO = -0.05383900 eigenvalues EBANDS = -2592.56181275 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11788125 eV energy without entropy = -444.06404225 energy(sigma->0) = -444.09993491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2248 total energy-change (2. order) :-0.3496203E-01 (-0.6356902E-02) number of electron 325.9999869 magnetization augmentation part 9.0807069 magnetization Broyden mixing: rms(total) = 0.18619E+00 rms(broyden)= 0.18480E+00 rms(prec ) = 0.20436E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 2.3306 1.5043 1.5043 0.9159 0.9159 0.8957 0.8957 0.4078 0.4078 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37168.39120701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.03684043 PAW double counting = 34647.79774887 -33978.25619723 entropy T*S EENTRO = -0.02049379 eigenvalues EBANDS = -2591.06244878 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15284328 eV energy without entropy = -444.13234949 energy(sigma->0) = -444.14601202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.3442403E-01 (-0.4038482E-01) number of electron 325.9999870 magnetization augmentation part 9.3551977 magnetization Broyden mixing: rms(total) = 0.46246E+00 rms(broyden)= 0.45837E+00 rms(prec ) = 0.50552E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0090 2.3609 1.5629 1.5629 1.1309 1.1309 0.8371 0.7166 0.7166 0.4030 0.4030 0.2742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37172.95272667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.06852865 PAW double counting = 34648.57919748 -33978.96946081 entropy T*S EENTRO = -0.07151701 eigenvalues EBANDS = -2586.58420317 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.18726731 eV energy without entropy = -444.11575030 energy(sigma->0) = -444.16342831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) : 0.7415506E-01 (-0.4588777E-01) number of electron 325.9999869 magnetization augmentation part 9.1096236 magnetization Broyden mixing: rms(total) = 0.11918E+00 rms(broyden)= 0.10977E+00 rms(prec ) = 0.12146E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 2.4432 1.6153 1.4681 1.4681 0.9663 0.9663 0.7744 0.7744 0.5712 0.4000 0.4000 0.2703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37174.51799310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.27567927 PAW double counting = 34811.06139964 -34141.51686931 entropy T*S EENTRO = -0.01929819 eigenvalues EBANDS = -2585.13894478 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.11311225 eV energy without entropy = -444.09381406 energy(sigma->0) = -444.10667952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.3296248E-01 (-0.1263273E-02) number of electron 325.9999870 magnetization augmentation part 9.1112947 magnetization Broyden mixing: rms(total) = 0.99031E-01 rms(broyden)= 0.98672E-01 rms(prec ) = 0.10944E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0191 2.4874 1.7249 1.7249 1.5752 0.8278 0.8278 0.9056 0.9056 0.5947 0.5947 0.4035 0.4035 0.2726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37175.50699423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29631408 PAW double counting = 34826.65960649 -34157.11291898 entropy T*S EENTRO = -0.02060254 eigenvalues EBANDS = -2584.20439377 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14607473 eV energy without entropy = -444.12547219 energy(sigma->0) = -444.13920722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) : 0.4781434E-02 (-0.3994829E-03) number of electron 325.9999870 magnetization augmentation part 9.1183557 magnetization Broyden mixing: rms(total) = 0.79159E-01 rms(broyden)= 0.79151E-01 rms(prec ) = 0.88200E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0625 2.7205 2.0581 1.7516 1.2130 1.2130 1.0520 0.7495 0.7495 0.7765 0.7765 0.7377 0.4023 0.4023 0.2720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37176.10388033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31749878 PAW double counting = 34824.94156612 -34155.38598651 entropy T*S EENTRO = -0.02311039 eigenvalues EBANDS = -2583.63029518 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14129329 eV energy without entropy = -444.11818291 energy(sigma->0) = -444.13358983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) :-0.9909724E-03 (-0.1488933E-03) number of electron 325.9999869 magnetization augmentation part 9.1280004 magnetization Broyden mixing: rms(total) = 0.57421E-01 rms(broyden)= 0.57346E-01 rms(prec ) = 0.63112E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0717 2.5896 2.5896 1.4143 1.4143 1.2328 1.2328 0.7767 0.7767 0.8127 0.8127 0.6732 0.6732 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37177.79919611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35538518 PAW double counting = 34858.70108140 -34189.15254082 entropy T*S EENTRO = -0.02728570 eigenvalues EBANDS = -2581.96264243 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14228427 eV energy without entropy = -444.11499857 energy(sigma->0) = -444.13318903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.2500303E-02 (-0.1797619E-03) number of electron 325.9999869 magnetization augmentation part 9.1660920 magnetization Broyden mixing: rms(total) = 0.28438E-01 rms(broyden)= 0.26985E-01 rms(prec ) = 0.30087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0871 2.6580 2.3295 2.3295 1.2995 1.2995 0.9573 0.9573 0.8116 0.8116 0.7599 0.7599 0.6712 0.6712 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37178.24417611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33101339 PAW double counting = 34829.07941585 -34159.52060116 entropy T*S EENTRO = -0.04091058 eigenvalues EBANDS = -2581.49244018 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14478457 eV energy without entropy = -444.10387399 energy(sigma->0) = -444.13114771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3645932E-02 (-0.8860838E-04) number of electron 325.9999870 magnetization augmentation part 9.1680820 magnetization Broyden mixing: rms(total) = 0.28522E-01 rms(broyden)= 0.28459E-01 rms(prec ) = 0.31589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1290 2.8602 2.5394 2.5394 1.2895 1.2895 0.9559 0.9559 1.0005 1.0005 0.7695 0.7695 0.8407 0.6531 0.6531 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37178.85567410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34141572 PAW double counting = 34828.40240212 -34158.84752214 entropy T*S EENTRO = -0.04127326 eigenvalues EBANDS = -2580.89069306 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14843050 eV energy without entropy = -444.10715724 energy(sigma->0) = -444.13467275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.5056697E-03 (-0.2963162E-04) number of electron 325.9999870 magnetization augmentation part 9.1677988 magnetization Broyden mixing: rms(total) = 0.29918E-01 rms(broyden)= 0.29913E-01 rms(prec ) = 0.33188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 3.0478 2.7531 2.5443 1.3513 1.3513 1.0342 1.0342 0.9215 0.9215 0.7673 0.7673 0.7206 0.7206 0.6958 0.6958 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37179.38759842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35109456 PAW double counting = 34830.71884357 -34161.16830275 entropy T*S EENTRO = -0.04149756 eigenvalues EBANDS = -2580.36438978 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14893617 eV energy without entropy = -444.10743861 energy(sigma->0) = -444.13510365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1936 total energy-change (2. order) :-0.1395578E-03 (-0.1056088E-04) number of electron 325.9999870 magnetization augmentation part 9.1655001 magnetization Broyden mixing: rms(total) = 0.24386E-01 rms(broyden)= 0.24381E-01 rms(prec ) = 0.27074E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1488 3.3408 2.5225 2.5225 1.4301 1.4301 1.1430 1.1430 0.8969 0.8969 0.9107 0.9107 0.7609 0.7609 0.7727 0.6545 0.6545 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37179.66626901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35339860 PAW double counting = 34830.91607393 -34161.36737727 entropy T*S EENTRO = -0.04062510 eigenvalues EBANDS = -2580.08719111 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14907573 eV energy without entropy = -444.10845063 energy(sigma->0) = -444.13553403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.3367937E-03 (-0.6433239E-05) number of electron 325.9999870 magnetization augmentation part 9.1607685 magnetization Broyden mixing: rms(total) = 0.13670E-01 rms(broyden)= 0.13618E-01 rms(prec ) = 0.15181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 4.2834 2.4510 2.1876 1.5815 1.5815 1.1514 1.1514 1.0173 1.0173 0.8833 0.8833 0.7916 0.7916 0.7879 0.7879 0.6881 0.6881 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37179.87977097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35790219 PAW double counting = 34833.46474902 -34163.91807667 entropy T*S EENTRO = -0.03886397 eigenvalues EBANDS = -2579.87826635 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.14941252 eV energy without entropy = -444.11054855 energy(sigma->0) = -444.13645787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5945917E-03 (-0.5163072E-05) number of electron 325.9999870 magnetization augmentation part 9.1578091 magnetization Broyden mixing: rms(total) = 0.70165E-02 rms(broyden)= 0.69544E-02 rms(prec ) = 0.77887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 5.2024 2.6486 2.3312 2.3312 1.4586 1.4586 1.0700 1.0700 0.9843 0.9843 0.9704 0.8166 0.8166 0.7891 0.7891 0.7596 0.6766 0.6766 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37180.08382179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35952687 PAW double counting = 34835.11212846 -34165.56569989 entropy T*S EENTRO = -0.03775294 eigenvalues EBANDS = -2579.67730204 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15000711 eV energy without entropy = -444.11225417 energy(sigma->0) = -444.13742280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1496 total energy-change (2. order) :-0.3920240E-03 (-0.3005859E-05) number of electron 325.9999869 magnetization augmentation part 9.1535630 magnetization Broyden mixing: rms(total) = 0.30462E-02 rms(broyden)= 0.27930E-02 rms(prec ) = 0.30768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2972 5.8980 2.6321 2.2217 2.2217 1.5497 1.5497 1.0888 1.0888 1.1894 0.8056 0.8056 0.9036 0.9036 0.7864 0.7864 0.8399 0.8399 0.6760 0.6760 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37180.17456571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35912000 PAW double counting = 34835.75099475 -34166.20535604 entropy T*S EENTRO = -0.03607789 eigenvalues EBANDS = -2579.58742848 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15039914 eV energy without entropy = -444.11432125 energy(sigma->0) = -444.13837318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.1313909E-03 (-0.1362199E-05) number of electron 325.9999869 magnetization augmentation part 9.1539544 magnetization Broyden mixing: rms(total) = 0.19711E-02 rms(broyden)= 0.19654E-02 rms(prec ) = 0.21528E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2863 5.8650 2.4364 2.4364 2.2238 1.6050 1.6050 1.2618 1.0816 1.0816 0.9486 0.9486 0.7997 0.7997 0.9023 0.9023 0.7622 0.7622 0.7477 0.6693 0.6693 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37180.18686456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35854455 PAW double counting = 34835.90418990 -34166.35823670 entropy T*S EENTRO = -0.03623186 eigenvalues EBANDS = -2579.57484609 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15053053 eV energy without entropy = -444.11429867 energy(sigma->0) = -444.13845324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2370277E-04 (-0.2816796E-06) number of electron 325.9999869 magnetization augmentation part 9.1536915 magnetization Broyden mixing: rms(total) = 0.22510E-02 rms(broyden)= 0.22496E-02 rms(prec ) = 0.24889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3573 6.5027 2.7527 2.5394 2.0360 2.0360 1.5075 1.5075 1.3958 1.1144 1.1144 0.9932 0.9932 0.8058 0.8058 0.7747 0.7747 0.8706 0.8706 0.7581 0.6727 0.6727 0.4024 0.4024 0.2721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37180.18797688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35849805 PAW double counting = 34836.43074887 -34166.88472131 entropy T*S EENTRO = -0.03615108 eigenvalues EBANDS = -2579.57386611 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15055423 eV energy without entropy = -444.11440315 energy(sigma->0) = -444.13850387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.3322635E-04 (-0.9044368E-06) number of electron 325.9999869 magnetization augmentation part 9.1542248 magnetization Broyden mixing: rms(total) = 0.90989E-03 rms(broyden)= 0.90130E-03 rms(prec ) = 0.99664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 6.6668 3.0725 2.5241 2.1057 2.1057 1.6015 1.6015 1.0808 1.0808 1.1858 0.9593 0.9593 0.8052 0.8052 0.9530 0.9530 0.7789 0.7789 0.2721 0.4024 0.4024 0.6723 0.6723 0.7465 0.7291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37180.20392760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35779216 PAW double counting = 34836.16654819 -34166.61998915 entropy T*S EENTRO = -0.03638084 eigenvalues EBANDS = -2579.55754444 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15058746 eV energy without entropy = -444.11420662 energy(sigma->0) = -444.13846051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1581049E-04 (-0.2377212E-06) number of electron 325.9999869 magnetization augmentation part 9.1538957 magnetization Broyden mixing: rms(total) = 0.16380E-02 rms(broyden)= 0.16370E-02 rms(prec ) = 0.18105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 7.1094 3.1053 2.6385 2.2813 2.2813 1.6250 1.6250 1.1615 1.1615 1.0712 1.0712 1.0218 1.0218 0.8091 0.8091 0.7765 0.7765 0.2721 0.4024 0.4024 0.9550 0.6728 0.6728 0.7722 0.7722 0.7488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37180.20207506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35736279 PAW double counting = 34836.11506445 -34166.56844606 entropy T*S EENTRO = -0.03624793 eigenvalues EBANDS = -2579.55917568 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15060327 eV energy without entropy = -444.11435534 energy(sigma->0) = -444.13852063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.6971004E-05 (-0.9800564E-07) number of electron 325.9999869 magnetization augmentation part 9.1538957 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22473.86104002 -Hartree energ DENC = -37180.20955228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.35698340 PAW double counting = 34835.78188889 -34166.23511018 entropy T*S EENTRO = -0.03640129 eigenvalues EBANDS = -2579.55133300 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.15061024 eV energy without entropy = -444.11420895 energy(sigma->0) = -444.13847648 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.839E-02 0.138E-01 ----------------------------------------------------------------------------------------------- -.639E+02 0.137E+02 0.113E+02 -.199E-12 0.568E-12 -.114E-12 0.639E+02 -.137E+02 -.113E+02 0.780E-02 0.976E-01 -.781E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50107 7.77822 0.68258 0.003355 -0.004439 0.007349 6.50462 9.75403 4.81955 0.002280 0.014461 0.000018 0.75356 7.77551 2.09066 0.002616 0.002803 0.001918 0.75537 9.70406 3.44433 0.005851 0.011657 0.013075 6.55731 13.70987 4.73272 0.014738 -0.086250 -0.066359 0.79734 13.61584 3.33547 -0.070644 -0.051181 -0.008052 6.50916 11.61481 0.70455 0.019269 0.017867 0.001750 6.47548 5.80830 4.79203 0.002434 0.005619 -0.011848 0.76442 11.61086 2.09310 -0.014961 0.014019 -0.012532 0.72707 5.78915 3.40189 0.001802 0.002976 0.013813 2.54474 16.66433 5.74368 -0.276541 -0.575037 -0.323348 6.50455 7.79266 6.11832 -0.000442 -0.004389 0.004873 6.50649 9.71565 10.17731 0.009521 0.029948 -0.008401 0.75705 7.80435 7.51894 0.004296 0.013562 0.000989 0.76265 9.78537 8.80478 0.000109 0.016922 -0.005913 6.50794 13.61253 10.28107 0.036151 -0.005108 0.004923 0.76932 13.72405 8.92234 0.013874 -0.151363 0.096073 6.51475 11.75281 6.09325 0.002799 -0.003207 0.022166 6.47562 5.78786 10.21643 -0.000461 -0.000111 -0.015298 0.75934 11.78601 7.51393 0.004733 -0.020380 -0.024467 0.72883 5.80951 8.83100 0.000540 0.008592 0.005977 2.66990 7.77786 0.68302 -0.004563 -0.006369 0.004907 2.67376 9.75598 4.81688 -0.005003 0.012880 0.009646 4.58560 7.77772 2.09009 -0.003060 -0.001798 -0.000265 4.59121 9.70443 3.44481 -0.007448 0.026695 0.006451 2.71799 13.67433 4.69979 -0.025341 0.278625 0.172323 4.64164 13.63897 3.34718 0.065071 -0.037967 -0.012832 2.68585 11.60932 0.71873 -0.002852 -0.024257 0.033718 2.64385 5.80265 4.79024 -0.000961 0.015024 -0.007334 4.60279 11.62371 2.10905 0.028819 0.011600 -0.045437 4.55988 5.79250 3.40201 0.000431 -0.003883 0.016430 2.67099 7.78998 6.11598 0.003061 0.012258 -0.005623 2.67866 9.71812 10.18256 -0.006411 0.002142 -0.012624 4.58720 7.79865 7.51597 -0.003455 -0.001538 -0.004503 4.59135 9.77393 8.80162 -0.002347 -0.013534 0.008624 2.66906 13.59452 10.30578 0.039505 -0.064854 0.014812 4.57273 13.66902 8.92717 0.036069 0.020714 -0.001887 2.67695 11.75556 6.09748 -0.008775 -0.094263 0.045333 2.64418 5.78705 10.21736 0.000587 0.002121 -0.015940 4.59665 11.76106 7.50392 -0.011418 -0.032253 -0.018380 4.55978 5.80661 8.83029 -0.001471 0.004071 0.006569 4.57362 16.69829 8.04902 0.118216 -0.227832 0.211577 2.73951 15.02822 5.64651 -0.100805 0.084732 0.005241 0.85473 14.93296 2.29310 0.019479 0.035381 0.001996 2.55947 4.50394 5.86453 0.002304 0.002662 -0.001643 0.64143 4.48011 2.34025 0.000187 -0.006881 0.001079 2.77821 14.90882 0.50580 0.031091 0.040869 0.007268 0.99892 15.17156 8.16782 -0.535215 0.400004 -0.175685 2.55810 4.48132 0.44539 0.001822 -0.007837 -0.000038 0.64383 4.52265 7.74287 0.003210 -0.006250 0.003110 6.54037 15.04283 5.70362 -0.004449 0.054630 0.052641 4.70635 14.94191 2.29068 0.019092 0.018759 0.016604 6.38983 4.51109 5.86761 0.000218 -0.008712 -0.000553 4.47534 4.48424 2.33969 0.000270 -0.011336 -0.000530 6.60316 14.92940 0.48453 0.021456 0.043987 -0.004467 4.55934 15.05794 8.05276 -0.057284 0.069513 0.000643 6.39072 4.48239 0.44456 -0.001037 -0.009933 0.000320 4.47444 4.51710 7.74534 0.003083 -0.006415 0.002723 0.09166 15.02914 1.63837 -0.023837 -0.012615 -0.002188 7.15058 4.42641 6.51918 0.003545 0.000708 0.002125 1.40038 4.39062 1.68902 0.003093 -0.000359 -0.003312 2.01221 15.03404 1.14875 -0.037825 0.014962 0.036192 0.24863 15.77527 7.94174 0.350767 -0.312509 0.156222 7.14916 4.39323 1.09664 0.003347 -0.000716 0.003135 1.40600 4.43300 7.09350 0.001543 -0.000491 -0.002152 7.22552 15.74473 5.64742 -0.049874 0.011584 -0.040947 3.93426 15.04070 1.64650 -0.024095 0.005921 -0.003820 3.31956 4.41819 6.51650 0.002933 0.003786 0.001535 5.23370 4.39467 1.68779 0.004038 -0.000651 -0.003838 5.84056 15.04546 1.13761 -0.023895 -0.003428 0.005354 3.31700 4.39301 1.09688 0.003599 -0.000999 0.004329 5.23594 4.43045 7.09478 0.003317 -0.000327 -0.002890 3.40125 18.38219 7.02139 -0.005177 0.160731 -0.004907 3.46681 17.32419 6.96204 -0.038648 -0.605444 0.151264 6.11769 17.09363 7.81344 -0.009552 0.011277 -0.089118 2.77508 17.20232 4.25837 0.055983 0.121731 0.080144 4.28806 17.22840 9.53085 -0.013640 -0.032049 0.015520 0.94595 16.92609 5.96828 0.269449 -0.036529 -0.103489 3.43868 19.84560 7.00332 0.246511 0.375514 -0.355716 4.41730 19.39274 5.59046 -0.094980 0.492190 0.145579 ----------------------------------------------------------------------------------- total drift: 0.017350 0.011725 0.018110 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.1506102403 eV energy without entropy= -444.1142089521 energy(sigma->0) = -444.13847648 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.926 0.061 1.710 3 0.724 0.925 0.057 1.706 4 0.723 0.931 0.062 1.717 5 0.705 0.924 0.167 1.795 6 0.710 0.926 0.152 1.788 7 0.726 0.935 0.059 1.720 8 0.706 0.915 0.148 1.769 9 0.726 0.938 0.059 1.722 10 0.706 0.916 0.148 1.771 11 0.628 0.945 0.471 2.044 12 0.725 0.926 0.057 1.709 13 0.723 0.930 0.062 1.716 14 0.725 0.924 0.057 1.706 15 0.724 0.920 0.060 1.703 16 0.711 0.924 0.152 1.786 17 0.706 0.925 0.167 1.797 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.913 0.054 1.694 21 0.706 0.915 0.148 1.770 22 0.724 0.925 0.057 1.706 23 0.723 0.923 0.060 1.707 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.717 26 0.704 0.918 0.167 1.789 27 0.711 0.923 0.153 1.787 28 0.726 0.941 0.059 1.726 29 0.706 0.914 0.148 1.769 30 0.726 0.935 0.058 1.720 31 0.706 0.917 0.149 1.771 32 0.725 0.925 0.057 1.707 33 0.723 0.930 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.923 0.060 1.707 36 0.711 0.931 0.154 1.796 37 0.704 0.921 0.172 1.796 38 0.725 0.918 0.055 1.699 39 0.706 0.917 0.149 1.772 40 0.725 0.918 0.055 1.699 41 0.706 0.915 0.148 1.770 42 0.628 0.955 0.484 2.068 43 1.236 2.967 0.005 4.208 44 1.247 2.936 0.009 4.192 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.938 0.009 4.194 48 1.246 2.935 0.010 4.192 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.945 0.010 4.198 52 1.247 2.937 0.009 4.193 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.247 2.936 0.009 4.192 56 1.236 2.975 0.005 4.216 57 1.247 2.932 0.009 4.188 58 1.247 2.933 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 0.144 63 0.144 0.005 0.000 0.150 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.151 67 0.136 0.006 0.000 0.143 68 0.139 0.006 0.000 0.145 69 0.139 0.006 0.000 0.145 70 0.137 0.006 0.000 0.143 71 0.139 0.006 0.000 0.145 72 0.139 0.006 0.000 0.145 73 0.137 0.005 0.000 0.142 74 0.964 2.273 0.008 3.245 75 1.472 3.753 0.005 5.231 76 1.474 3.749 0.006 5.230 77 1.474 3.751 0.006 5.230 78 1.471 3.753 0.005 5.229 79 1.499 3.577 0.003 5.078 80 1.502 3.550 0.002 5.054 -------------------------------------------------- tot 61.82 110.37 5.00 177.20 total amount of memory used by VASP MPI-rank0 810219. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9204. kBytes fftplans : 75476. kBytes grid : 187729. kBytes one-center: 245. kBytes wavefun : 507565. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 780.670 User time (sec): 778.767 System time (sec): 1.904 Elapsed time (sec): 780.751 Maximum memory used (kb): 1594736. Average memory used (kb): N/A Minor page faults: 177805 Major page faults: 0 Voluntary context switches: 8024