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 13:01:58 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 22 2.38 1 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 0.856 0.542 0.437- 51 1.65 6 2.36 27 2.37 18 2.39 6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.36 26 2.37 7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.37 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.335 0.659 0.528- 76 1.60 78 1.64 43 1.65 74 1.66 12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36 14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39 15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37 16 0.848 0.537 0.950- 55 1.68 7 2.35 17 2.37 37 2.37 17 0.098 0.542 0.823- 48 1.62 16 2.37 36 2.38 20 2.42 18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39 19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38 20 0.099 0.464 0.692- 15 2.37 18 2.38 38 2.38 17 2.42 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 3 2.38 24 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 2.33 24 2.36 2 2.36 23 2.36 26 0.354 0.540 0.435- 43 1.64 6 2.37 27 2.37 38 2.39 27 0.606 0.538 0.309- 52 1.68 30 2.36 26 2.37 5 2.37 28 0.351 0.458 0.067- 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 0.600 0.459 0.195- 25 2.33 27 2.36 7 2.36 28 2.37 31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39 33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36 34 0.598 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 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.38 37 0.598 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.345 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 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39 42 0.600 0.660 0.742- 77 1.60 75 1.61 56 1.64 74 1.67 43 0.358 0.594 0.520- 26 1.64 11 1.65 44 0.112 0.589 0.211- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.084 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.124 0.598 0.754- 63 0.97 17 1.62 49 0.334 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.179 0.715- 65 1.01 21 1.69 51 0.853 0.594 0.525- 66 0.98 5 1.65 52 0.614 0.590 0.211- 67 1.01 27 1.68 53 0.834 0.178 0.542- 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 0.593 0.595 0.742- 37 1.64 42 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.594 0.151- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.183 0.173 0.156- 46 1.00 62 0.262 0.594 0.106- 47 1.01 63 0.037 0.624 0.730- 48 0.97 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.945 0.621 0.523- 51 0.98 67 0.514 0.594 0.151- 52 1.01 68 0.433 0.174 0.601- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.763 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 0.452 0.726 0.642- 74 1.07 74 0.455 0.684 0.641- 73 1.07 11 1.66 42 1.67 75 0.803 0.675 0.721- 42 1.61 76 0.363 0.679 0.390- 11 1.60 77 0.556 0.681 0.878- 42 1.60 78 0.127 0.668 0.554- 11 1.64 79 0.438 0.787 0.656- 80 0.571 0.763 0.524- 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) 0.848367170 0.307109390 0.062895670 0.848776520 0.385125420 0.444641080 0.098290170 0.307008460 0.193056510 0.098499110 0.383150100 0.317850750 0.856225220 0.541575030 0.436660920 0.103377320 0.537297030 0.307039210 0.848311870 0.458309490 0.065670010 0.844847950 0.229293500 0.442171890 0.099197020 0.458284360 0.192811280 0.094738510 0.228575490 0.313939100 0.334775520 0.658662460 0.527909160 0.848680590 0.307670870 0.564421230 0.849093410 0.383671190 0.939026180 0.098584270 0.308123560 0.693944730 0.099451000 0.386179760 0.812355630 0.848211770 0.536877710 0.950093840 0.098408050 0.542026780 0.822730410 0.850082740 0.463999180 0.561766340 0.844888580 0.228509280 0.942703790 0.099152740 0.464435520 0.692204290 0.094925960 0.229436460 0.814839470 0.348279420 0.307092520 0.062968940 0.349023770 0.384746500 0.444087390 0.598360400 0.307134110 0.192971660 0.599225410 0.383269130 0.317780610 0.353800030 0.540370440 0.434773980 0.606005350 0.538463280 0.308637780 0.350792160 0.458261470 0.066702620 0.344817120 0.229063400 0.442040420 0.600486060 0.459006460 0.195125900 0.594856460 0.228684270 0.313900380 0.348312740 0.307405140 0.564360270 0.349547960 0.383717360 0.939448720 0.598495460 0.307856850 0.693545970 0.599286350 0.385796390 0.812196760 0.349800470 0.536658550 0.951145860 0.597725110 0.540489990 0.822210960 0.349938700 0.463326410 0.562631520 0.344816350 0.228498880 0.942814650 0.600189890 0.464224500 0.692343390 0.594802850 0.229262050 0.814859000 0.599770000 0.660023310 0.742029800 0.358109180 0.594184590 0.519678090 0.111878690 0.589481000 0.211368390 0.333848560 0.177822170 0.541189400 0.083590300 0.176919220 0.215926560 0.361810890 0.588763480 0.046475090 0.124219670 0.598422710 0.754164330 0.333698110 0.176962740 0.041143710 0.083893800 0.178614010 0.714521190 0.852625160 0.594415450 0.525392710 0.614261690 0.589726470 0.210563530 0.833734730 0.178119930 0.541507130 0.583889490 0.177045910 0.215835050 0.862187980 0.589379620 0.044412930 0.593416260 0.595252500 0.742355600 0.833845240 0.176993420 0.041093160 0.583743870 0.178381570 0.714703610 0.012249190 0.593581560 0.151258510 0.933015010 0.174750180 0.601638190 0.182666890 0.173337030 0.155859810 0.262085570 0.593594860 0.106261310 0.037299520 0.624253870 0.729513180 0.932837590 0.173443350 0.101267590 0.183340710 0.175026400 0.654614920 0.944605270 0.621306190 0.523072100 0.513584180 0.593887770 0.151112150 0.432997290 0.174427920 0.601385540 0.682877910 0.173457580 0.155682170 0.762705540 0.593697440 0.104674980 0.432774850 0.173407170 0.101226740 0.683141340 0.174936800 0.654688590 0.452013160 0.726116550 0.641887580 0.455335090 0.683868360 0.640979520 0.802884530 0.674550150 0.721431290 0.363208210 0.678738530 0.389838600 0.556057700 0.680537350 0.878044690 0.126760430 0.668221880 0.554429950 0.438462940 0.787464160 0.655833860 0.571168590 0.762672340 0.523911500 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) 0.84836717 0.30710939 0.06289567 0.84877652 0.38512542 0.44464108 0.09829017 0.30700846 0.19305651 0.09849911 0.38315010 0.31785075 0.85622522 0.54157503 0.43666092 0.10337732 0.53729703 0.30703921 0.84831187 0.45830949 0.06567001 0.84484795 0.22929350 0.44217189 0.09919702 0.45828436 0.19281128 0.09473851 0.22857549 0.31393910 0.33477552 0.65866246 0.52790916 0.84868059 0.30767087 0.56442123 0.84909341 0.38367119 0.93902618 0.09858427 0.30812356 0.69394473 0.09945100 0.38617976 0.81235563 0.84821177 0.53687771 0.95009384 0.09840805 0.54202678 0.82273041 0.85008274 0.46399918 0.56176634 0.84488858 0.22850928 0.94270379 0.09915274 0.46443552 0.69220429 0.09492596 0.22943646 0.81483947 0.34827942 0.30709252 0.06296894 0.34902377 0.38474650 0.44408739 0.59836040 0.30713411 0.19297166 0.59922541 0.38326913 0.31778061 0.35380003 0.54037044 0.43477398 0.60600535 0.53846328 0.30863778 0.35079216 0.45826147 0.06670262 0.34481712 0.22906340 0.44204042 0.60048606 0.45900646 0.19512590 0.59485646 0.22868427 0.31390038 0.34831274 0.30740514 0.56436027 0.34954796 0.38371736 0.93944872 0.59849546 0.30785685 0.69354597 0.59928635 0.38579639 0.81219676 0.34980047 0.53665855 0.95114586 0.59772511 0.54048999 0.82221096 0.34993870 0.46332641 0.56263152 0.34481635 0.22849888 0.94281465 0.60018989 0.46422450 0.69234339 0.59480285 0.22926205 0.81485900 0.59977000 0.66002331 0.74202980 0.35810918 0.59418459 0.51967809 0.11187869 0.58948100 0.21136839 0.33384856 0.17782217 0.54118940 0.08359030 0.17691922 0.21592656 0.36181089 0.58876348 0.04647509 0.12421967 0.59842271 0.75416433 0.33369811 0.17696274 0.04114371 0.08389380 0.17861401 0.71452119 0.85262516 0.59441545 0.52539271 0.61426169 0.58972647 0.21056353 0.83373473 0.17811993 0.54150713 0.58388949 0.17704591 0.21583505 0.86218798 0.58937962 0.04441293 0.59341626 0.59525250 0.74235560 0.83384524 0.17699342 0.04109316 0.58374387 0.17838157 0.71470361 0.01224919 0.59358156 0.15125851 0.93301501 0.17475018 0.60163819 0.18266689 0.17333703 0.15585981 0.26208557 0.59359486 0.10626131 0.03729952 0.62425387 0.72951318 0.93283759 0.17344335 0.10126759 0.18334071 0.17502640 0.65461492 0.94460527 0.62130619 0.52307210 0.51358418 0.59388777 0.15111215 0.43299729 0.17442792 0.60138554 0.68287791 0.17345758 0.15568217 0.76270554 0.59369744 0.10467498 0.43277485 0.17340717 0.10122674 0.68314134 0.17493680 0.65468859 0.45201316 0.72611655 0.64188758 0.45533509 0.68386836 0.64097952 0.80288453 0.67455015 0.72143129 0.36320821 0.67873853 0.38983860 0.55605770 0.68053735 0.87804469 0.12676043 0.66822188 0.55442995 0.43846294 0.78746416 0.65583386 0.57116859 0.76267234 0.52391150 position of ions in cartesian coordinates (Angst): 6.50112246 7.77791383 0.68161673 6.50425935 9.75376341 4.81869099 0.75320740 7.77535766 2.09220359 0.75480853 9.70373606 3.44463122 6.56133948 13.71603752 4.73220792 0.79219074 13.60769204 3.32746375 6.50069869 11.60723781 0.71168297 6.47415433 5.80713304 4.79193174 0.76015668 11.60660136 2.08954597 0.72599068 5.78894857 3.40223965 2.56541829 16.68141719 5.72108882 6.50352423 7.79213399 6.11677962 6.50668771 9.71693329 10.17647086 0.75546112 7.80359891 7.52045946 0.76210296 9.78046584 8.80370917 6.49993161 13.59707226 10.29641397 0.75411073 13.72747864 8.91614336 6.51426904 11.75133603 6.08800789 6.47446568 5.78727173 10.21632608 0.75981736 11.76238687 7.50159786 0.72742712 5.81075367 8.83062719 2.66890002 7.77748658 0.68241077 2.67460405 9.74416681 4.81269051 4.58529558 7.77853990 2.09128405 4.59192424 9.70675064 3.44387109 2.71120501 13.68552984 4.71175866 4.64387960 13.63722872 3.34478787 2.68815540 11.60602164 0.72287364 2.64236807 5.80130548 4.79050696 4.60158473 11.62488941 2.11463011 4.55844454 5.79170356 3.40182003 2.66915536 7.78540406 6.11611898 2.67862097 9.71810260 10.18105004 4.58633056 7.79684415 7.51613800 4.59239123 9.77075653 8.80198746 2.68055598 13.59152177 10.30781498 4.58042729 13.68855758 8.91051395 2.68161525 11.73429732 6.09738407 2.64236217 5.78700833 10.21752749 4.59931515 11.75704253 7.50310533 4.55803372 5.80633653 8.83083885 4.59609749 16.71588235 8.04156987 2.74422646 15.04843776 5.63188658 0.85733759 14.92931370 2.29065420 2.55831490 4.50355984 5.86501024 0.64056083 4.48069155 2.34005227 2.77259303 14.91114165 0.50366263 0.95190775 15.15577324 8.17307493 2.55716199 4.48179375 0.44588508 0.64288658 4.52361414 7.74345191 6.53375186 15.05428457 5.69381740 4.70714876 14.93553052 2.28193172 6.38899261 4.51110097 5.86845356 4.47440355 4.48390013 2.33906055 6.60703271 14.92674613 0.48131447 4.54740814 15.07548387 8.04510065 6.38983946 4.48257075 0.44533726 4.47328765 4.51772732 7.74542884 0.09386677 15.03316530 1.63922780 7.14978732 4.42575801 6.52010949 1.39979464 4.38996829 1.68909328 2.00838793 15.03350214 1.15158144 0.28582995 15.80997836 7.90592401 7.14842774 4.39266097 1.09746320 1.40495819 4.43275361 7.09423209 7.23860464 15.73532483 5.66866835 3.93564693 15.04092044 1.63764166 3.31810153 4.41759639 6.51737146 5.23296171 4.39302136 1.68716815 5.84468882 15.03610010 1.13438997 3.31639695 4.39174467 1.09702050 5.23498040 4.43048438 7.09503047 3.46382205 18.38977297 6.95630260 3.48927833 17.31978686 6.94646171 6.15258444 17.08379201 7.81833846 2.78330083 17.18986776 4.22478227 4.26112576 17.23542503 9.51559860 0.97137785 16.92352098 6.00850152 3.35998536 19.94347481 7.10744206 4.37692202 19.31559222 5.67776514 -------------------------------------------------------------------------------------------------------- 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 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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 2359 Maximum index for augmentation-charges 4212 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2098389E+04 (-0.1160071E+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 = 22445.91816664 -Hartree energ DENC = -36627.42403011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75158564 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00646689 eigenvalues EBANDS = -529.95060279 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2098.38893915 eV energy without entropy = 2098.38247226 energy(sigma->0) = 2098.38678352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2235977E+04 (-0.2146065E+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 = 22445.91816664 -Hartree energ DENC = -36627.42403011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75158564 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02178738 eigenvalues EBANDS = -2765.89939014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -137.58810247 eV energy without entropy = -137.56631509 energy(sigma->0) = -137.58084001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) :-0.3270741E+03 (-0.3226960E+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 = 22445.91816664 -Hartree energ DENC = -36627.42403011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75158564 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03279780 eigenvalues EBANDS = -3092.96249784 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -464.66222059 eV energy without entropy = -464.62942279 energy(sigma->0) = -464.65128799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1281753E+02 (-0.1276347E+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 = 22445.91816664 -Hartree energ DENC = -36627.42403011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75158564 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03113412 eigenvalues EBANDS = -3105.78169336 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.47975243 eV energy without entropy = -477.44861831 energy(sigma->0) = -477.46937439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.4866441E+00 (-0.4864063E+00) number of electron 325.9999964 magnetization augmentation part 12.3302879 magnetization Broyden mixing: rms(total) = 0.43280E+01 rms(broyden)= 0.43249E+01 rms(prec ) = 0.45276E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -36627.42403011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.75158564 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03120697 eigenvalues EBANDS = -3106.26826457 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -477.96639650 eV energy without entropy = -477.93518952 energy(sigma->0) = -477.95599417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) : 0.2681989E+02 (-0.1474324E+02) number of electron 325.9999996 magnetization augmentation part 7.8922516 magnetization Broyden mixing: rms(total) = 0.41271E+01 rms(broyden)= 0.41250E+01 rms(prec ) = 0.45268E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5365 0.5365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37017.10051133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.83640339 PAW double counting = 19963.20071152 -19294.68912584 entropy T*S EENTRO = 0.02100080 eigenvalues EBANDS = -2710.21503035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -451.14651096 eV energy without entropy = -451.16751176 energy(sigma->0) = -451.15351123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3286320E+01 (-0.1365026E+02) number of electron 325.9999972 magnetization augmentation part 9.6046565 magnetization Broyden mixing: rms(total) = 0.21759E+01 rms(broyden)= 0.21731E+01 rms(prec ) = 0.23116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7618 1.1614 0.3622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37053.12747626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.35975149 PAW double counting = 23537.50447276 -22867.04988452 entropy T*S EENTRO = -0.02201839 eigenvalues EBANDS = -2677.89771704 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.43283112 eV energy without entropy = -454.41081273 energy(sigma->0) = -454.42549166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.6474307E+01 (-0.9659947E+00) number of electron 325.9999977 magnetization augmentation part 9.6682793 magnetization Broyden mixing: rms(total) = 0.13663E+01 rms(broyden)= 0.13662E+01 rms(prec ) = 0.14996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1176 0.4057 0.9505 1.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37102.61532765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.20492383 PAW double counting = 29076.91374042 -28407.37391303 entropy T*S EENTRO = -0.01136654 eigenvalues EBANDS = -2625.87662160 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.95852373 eV energy without entropy = -447.94715719 energy(sigma->0) = -447.95473488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) : 0.1632556E+01 (-0.1802914E+01) number of electron 325.9999983 magnetization augmentation part 8.8320615 magnetization Broyden mixing: rms(total) = 0.11964E+01 rms(broyden)= 0.11867E+01 rms(prec ) = 0.12528E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 1.9767 0.9667 0.3915 0.2315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37129.54464528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.55024566 PAW double counting = 34865.39318189 -34197.14478270 entropy T*S EENTRO = 0.02682024 eigenvalues EBANDS = -2602.40682836 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -446.32596771 eV energy without entropy = -446.35278795 energy(sigma->0) = -446.33490779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.7447269E+00 (-0.4437941E+00) number of electron 325.9999993 magnetization augmentation part 8.8221717 magnetization Broyden mixing: rms(total) = 0.10980E+01 rms(broyden)= 0.10973E+01 rms(prec ) = 0.11547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 1.9301 0.9644 0.4033 0.4522 0.4522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37131.43291916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.58517710 PAW double counting = 34992.81805310 -34324.30576599 entropy T*S EENTRO = 0.01059263 eigenvalues EBANDS = -2600.05641932 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.58124080 eV energy without entropy = -445.59183343 energy(sigma->0) = -445.58477168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.5963847E+00 (-0.4771234E-01) number of electron 325.9999984 magnetization augmentation part 8.8569828 magnetization Broyden mixing: rms(total) = 0.97891E+00 rms(broyden)= 0.97835E+00 rms(prec ) = 0.10381E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8880 1.6860 0.9961 0.9961 0.9192 0.4109 0.3194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37130.87193288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.44743949 PAW double counting = 34709.48890811 -34040.71896458 entropy T*S EENTRO = 0.00337758 eigenvalues EBANDS = -2600.13372466 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.98485610 eV energy without entropy = -444.98823368 energy(sigma->0) = -444.98598196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1934903E+00 (-0.1002593E+01) number of electron 325.9999979 magnetization augmentation part 9.6292406 magnetization Broyden mixing: rms(total) = 0.96742E+00 rms(broyden)= 0.95554E+00 rms(prec ) = 0.10781E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9207 2.1817 1.0104 1.0104 0.7649 0.7649 0.3994 0.3130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37134.06628251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.67304550 PAW double counting = 33675.38793506 -33005.94204787 entropy T*S EENTRO = -0.00863718 eigenvalues EBANDS = -2596.63541967 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.79136582 eV energy without entropy = -444.78272864 energy(sigma->0) = -444.78848676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.5826211E+00 (-0.7738777E-01) number of electron 325.9999990 magnetization augmentation part 8.9242256 magnetization Broyden mixing: rms(total) = 0.64153E+00 rms(broyden)= 0.62933E+00 rms(prec ) = 0.68469E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9098 2.3224 1.1635 1.1635 0.7991 0.5648 0.5648 0.3983 0.3023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37134.18094344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.15236797 PAW double counting = 34786.99982190 -34117.71060714 entropy T*S EENTRO = 0.02105746 eigenvalues EBANDS = -2597.29048227 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.20874469 eV energy without entropy = -444.22980214 energy(sigma->0) = -444.21576384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.2159212E+00 (-0.2860620E+00) number of electron 325.9999982 magnetization augmentation part 9.3670894 magnetization Broyden mixing: rms(total) = 0.48258E+00 rms(broyden)= 0.47640E+00 rms(prec ) = 0.53053E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 2.3514 1.3916 1.0711 1.0711 0.7020 0.7020 0.4527 0.3779 0.2896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37137.81755380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10598278 PAW double counting = 34621.91383438 -33952.45057760 entropy T*S EENTRO = -0.06880410 eigenvalues EBANDS = -2593.47574594 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.99282344 eV energy without entropy = -443.92401934 energy(sigma->0) = -443.96988874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.2729200E-01 (-0.9430044E-01) number of electron 325.9999986 magnetization augmentation part 9.0909356 magnetization Broyden mixing: rms(total) = 0.20117E+00 rms(broyden)= 0.19450E+00 rms(prec ) = 0.21356E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9774 2.3382 1.5537 1.5537 0.9099 0.9099 0.7219 0.7219 0.4176 0.3644 0.2824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37135.76248443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.21872662 PAW double counting = 34759.85659644 -34090.38840034 entropy T*S EENTRO = -0.01811094 eigenvalues EBANDS = -2595.67189963 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.96553144 eV energy without entropy = -443.94742050 energy(sigma->0) = -443.95949446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1048335E-01 (-0.2795162E-02) number of electron 325.9999984 magnetization augmentation part 9.2476116 magnetization Broyden mixing: rms(total) = 0.18028E+00 rms(broyden)= 0.17850E+00 rms(prec ) = 0.19759E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0369 2.1441 2.1441 1.8212 0.9774 0.9774 0.9254 0.6803 0.6803 0.4157 0.3588 0.2809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37137.33685523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.19151726 PAW double counting = 34762.26666429 -34092.76662224 entropy T*S EENTRO = -0.06559959 eigenvalues EBANDS = -2594.06516013 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97601479 eV energy without entropy = -443.91041520 energy(sigma->0) = -443.95414826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) : 0.3172362E-02 (-0.1177110E-02) number of electron 325.9999985 magnetization augmentation part 9.1590041 magnetization Broyden mixing: rms(total) = 0.42587E-01 rms(broyden)= 0.39753E-01 rms(prec ) = 0.43195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0437 2.3508 2.3508 1.7395 0.9699 0.9699 0.9875 0.6878 0.6878 0.7286 0.4134 0.3576 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37137.97212702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.28929695 PAW double counting = 34832.37924469 -34162.87026947 entropy T*S EENTRO = -0.04111604 eigenvalues EBANDS = -2593.55791238 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97284243 eV energy without entropy = -443.93172639 energy(sigma->0) = -443.95913708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.7458657E-02 (-0.4953024E-03) number of electron 325.9999986 magnetization augmentation part 9.1453997 magnetization Broyden mixing: rms(total) = 0.57326E-01 rms(broyden)= 0.57053E-01 rms(prec ) = 0.63048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0431 2.2226 2.2226 2.0901 0.9984 0.9984 0.6820 0.6820 0.9023 0.9023 0.8056 0.4151 0.3586 0.2808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37138.57302872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33105609 PAW double counting = 34860.62523118 -34191.12202078 entropy T*S EENTRO = -0.03669904 eigenvalues EBANDS = -2593.00488066 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98030109 eV energy without entropy = -443.94360205 energy(sigma->0) = -443.96806807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) : 0.8979699E-03 (-0.1163068E-03) number of electron 325.9999985 magnetization augmentation part 9.1678686 magnetization Broyden mixing: rms(total) = 0.91830E-02 rms(broyden)= 0.82186E-02 rms(prec ) = 0.99708E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1163 2.7881 2.2941 2.2941 1.1249 1.1249 0.6812 0.6812 0.8723 0.8723 0.9204 0.9204 0.4146 0.3584 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37139.09014793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.34630052 PAW double counting = 34859.14057923 -34189.63941207 entropy T*S EENTRO = -0.04486003 eigenvalues EBANDS = -2592.49190367 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.97940312 eV energy without entropy = -443.93454308 energy(sigma->0) = -443.96444977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.4379403E-02 (-0.7301677E-04) number of electron 325.9999985 magnetization augmentation part 9.1614276 magnetization Broyden mixing: rms(total) = 0.17847E-01 rms(broyden)= 0.17837E-01 rms(prec ) = 0.19752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1376 3.0706 2.4972 1.9078 1.2778 1.1677 1.1677 0.6821 0.6821 1.0425 0.8404 0.8404 0.8342 0.4147 0.3584 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37139.66772024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37391423 PAW double counting = 34875.57588999 -34206.08263980 entropy T*S EENTRO = -0.04249129 eigenvalues EBANDS = -2591.94077625 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98378252 eV energy without entropy = -443.94129123 energy(sigma->0) = -443.96961876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) :-0.1958391E-02 (-0.3980748E-04) number of electron 325.9999985 magnetization augmentation part 9.1846944 magnetization Broyden mixing: rms(total) = 0.34729E-01 rms(broyden)= 0.34366E-01 rms(prec ) = 0.38450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 3.1641 2.3378 2.3378 1.8170 1.1956 1.1956 0.6826 0.6826 1.0468 0.9405 0.9405 0.7559 0.7559 0.4147 0.3584 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.00626531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36871747 PAW double counting = 34864.73070476 -34195.23799773 entropy T*S EENTRO = -0.05017894 eigenvalues EBANDS = -2591.59076201 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98574091 eV energy without entropy = -443.93556197 energy(sigma->0) = -443.96901459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.5278299E-03 (-0.3540689E-04) number of electron 325.9999985 magnetization augmentation part 9.1653872 magnetization Broyden mixing: rms(total) = 0.10486E-01 rms(broyden)= 0.98585E-02 rms(prec ) = 0.11007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 3.5875 2.6187 2.6187 1.4093 1.4093 1.2076 1.2076 0.6825 0.6825 0.9821 0.8970 0.8970 0.7428 0.7428 0.4147 0.3584 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.07052153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37930947 PAW double counting = 34869.96279364 -34200.47587487 entropy T*S EENTRO = -0.04343946 eigenvalues EBANDS = -2591.53857684 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98626874 eV energy without entropy = -443.94282928 energy(sigma->0) = -443.97178892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1478026E-02 (-0.1966529E-04) number of electron 325.9999985 magnetization augmentation part 9.1698509 magnetization Broyden mixing: rms(total) = 0.21354E-02 rms(broyden)= 0.21072E-02 rms(prec ) = 0.23682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2643 3.5467 3.0113 2.6585 1.7780 1.7780 1.1040 1.0156 1.0156 1.0366 1.0366 0.6825 0.6825 0.8924 0.7326 0.7326 0.4147 0.3584 0.2807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.27175198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38078554 PAW double counting = 34870.49207074 -34201.00675299 entropy T*S EENTRO = -0.04498552 eigenvalues EBANDS = -2591.33715341 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98774677 eV energy without entropy = -443.94276125 energy(sigma->0) = -443.97275159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) :-0.3956527E-03 (-0.8508698E-05) number of electron 325.9999985 magnetization augmentation part 9.1698167 magnetization Broyden mixing: rms(total) = 0.12776E-02 rms(broyden)= 0.12762E-02 rms(prec ) = 0.14355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3279 5.4154 2.7321 2.4832 1.7466 1.4341 1.4341 1.1066 1.1066 0.6825 0.6825 0.9558 0.9558 1.0560 0.9066 0.7391 0.7391 0.4147 0.2807 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.32618711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38047686 PAW double counting = 34872.19508518 -34202.70752292 entropy T*S EENTRO = -0.04494288 eigenvalues EBANDS = -2591.28509239 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98814242 eV energy without entropy = -443.94319954 energy(sigma->0) = -443.97316146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1836821E-03 (-0.2726032E-05) number of electron 325.9999985 magnetization augmentation part 9.1683835 magnetization Broyden mixing: rms(total) = 0.29730E-02 rms(broyden)= 0.29580E-02 rms(prec ) = 0.32884E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3556 5.6777 2.5731 2.5731 2.5372 1.2791 1.2791 1.3030 1.3030 0.6825 0.6825 0.9319 0.9319 0.9851 0.9851 0.8944 0.7201 0.7201 0.2807 0.4147 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.32718382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.38034157 PAW double counting = 34872.66791673 -34203.18124459 entropy T*S EENTRO = -0.04447464 eigenvalues EBANDS = -2591.28372219 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98832610 eV energy without entropy = -443.94385146 energy(sigma->0) = -443.97350122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1168 total energy-change (2. order) :-0.7807648E-04 (-0.1756445E-05) number of electron 325.9999985 magnetization augmentation part 9.1682256 magnetization Broyden mixing: rms(total) = 0.35108E-02 rms(broyden)= 0.35086E-02 rms(prec ) = 0.38990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 6.4156 2.9320 2.7197 1.9433 1.9433 1.2449 1.2449 1.0167 1.0167 1.1634 0.6825 0.6825 0.9523 0.9523 0.8926 0.8926 0.7344 0.7344 0.2807 0.4147 0.3584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.29038118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37797688 PAW double counting = 34872.10257937 -34202.61521732 entropy T*S EENTRO = -0.04438869 eigenvalues EBANDS = -2591.31901408 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98840418 eV energy without entropy = -443.94401549 energy(sigma->0) = -443.97360795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.4546433E-04 (-0.5401327E-06) number of electron 325.9999985 magnetization augmentation part 9.1687183 magnetization Broyden mixing: rms(total) = 0.24048E-02 rms(broyden)= 0.24031E-02 rms(prec ) = 0.26644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4029 6.6512 2.9790 2.3835 2.2304 2.2304 1.1500 1.1500 1.2858 1.2858 0.6825 0.6825 0.9482 0.9482 1.0552 0.8944 0.8944 0.9067 0.2807 0.3584 0.4147 0.7263 0.7263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.29970407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37772024 PAW double counting = 34872.55678258 -34203.06863078 entropy T*S EENTRO = -0.04455936 eigenvalues EBANDS = -2591.31009909 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98844964 eV energy without entropy = -443.94389028 energy(sigma->0) = -443.97359652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.1836842E-04 (-0.7251285E-06) number of electron 325.9999985 magnetization augmentation part 9.1700128 magnetization Broyden mixing: rms(total) = 0.85558E-03 rms(broyden)= 0.79354E-03 rms(prec ) = 0.87260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 6.8683 3.1178 2.4605 2.3243 2.3243 1.4086 1.4086 1.2173 1.2173 0.9350 0.9350 0.6825 0.6825 0.9327 0.9327 0.9888 0.9888 0.2807 0.3584 0.4147 0.8233 0.7270 0.7270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.31246247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37730406 PAW double counting = 34871.82263488 -34202.33401428 entropy T*S EENTRO = -0.04502423 eigenvalues EBANDS = -2591.29694681 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98846801 eV energy without entropy = -443.94344378 energy(sigma->0) = -443.97345993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 984 total energy-change (2. order) :-0.2399298E-04 (-0.2286547E-06) number of electron 325.9999985 magnetization augmentation part 9.1700951 magnetization Broyden mixing: rms(total) = 0.79069E-03 rms(broyden)= 0.78779E-03 rms(prec ) = 0.86921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 7.1827 3.0632 2.4905 2.4905 2.3766 1.5142 1.5142 1.1960 1.1960 0.9969 0.9969 0.6825 0.6825 0.9453 0.9453 0.2807 0.3584 0.4147 0.9397 0.9397 0.8444 0.8444 0.7259 0.7259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.30050625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37662341 PAW double counting = 34871.07527807 -34201.58673140 entropy T*S EENTRO = -0.04503176 eigenvalues EBANDS = -2591.30816492 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98849200 eV energy without entropy = -443.94346024 energy(sigma->0) = -443.97348141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.1155979E-04 (-0.1916221E-06) number of electron 325.9999985 magnetization augmentation part 9.1699866 magnetization Broyden mixing: rms(total) = 0.49887E-03 rms(broyden)= 0.49854E-03 rms(prec ) = 0.55000E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 7.2409 3.0811 2.4811 2.4811 2.2485 1.3749 1.3749 1.1943 1.1943 1.0205 1.0205 0.6825 0.6825 0.2807 0.3584 0.4147 0.9438 0.9438 0.8745 0.8745 0.9577 0.9577 0.8676 0.7267 0.7267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.29719594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37646009 PAW double counting = 34870.89999158 -34201.41165346 entropy T*S EENTRO = -0.04498835 eigenvalues EBANDS = -2591.31115833 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98850356 eV energy without entropy = -443.94351521 energy(sigma->0) = -443.97350745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2125787E-05 (-0.4103068E-07) number of electron 325.9999985 magnetization augmentation part 9.1699866 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22445.91816664 -Hartree energ DENC = -37140.29876864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37651313 PAW double counting = 34871.00328247 -34201.51490960 entropy T*S EENTRO = -0.04496563 eigenvalues EBANDS = -2591.30969827 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -443.98850569 eV energy without entropy = -443.94354006 energy(sigma->0) = -443.97351715 -------------------------------------------------------------------------------------------------------- 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 -89.7843 2 -89.8151 3 -89.7852 4 -89.7927 5 -89.9283 6 -89.9411 7 -89.6717 8 -90.1316 9 -89.6757 10 -90.1241 11 -90.4262 12 -89.7618 13 -89.7964 14 -89.7690 15 -89.8395 16 -89.9286 17 -89.9342 18 -89.7622 19 -90.1194 20 -89.7638 21 -90.1283 22 -89.7826 23 -89.8294 24 -89.7831 25 -89.7826 26 -90.0264 27 -89.9234 28 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----------------------------------------------------------------------------------- 6.50112 7.77791 0.68162 -0.004447 0.001806 0.020414 6.50426 9.75376 4.81869 -0.010449 0.006806 -0.018313 0.75321 7.77536 2.09220 -0.002350 0.000520 -0.023455 0.75481 9.70374 3.44463 -0.001410 -0.009149 0.014197 6.56134 13.71604 4.73221 -0.047326 -0.138962 -0.090120 0.79219 13.60769 3.32746 0.037944 0.046498 0.104690 6.50070 11.60724 0.71168 0.036477 -0.007996 -0.009713 6.47415 5.80713 4.79193 0.002253 0.000435 -0.012220 0.76016 11.60660 2.08955 0.019897 0.004247 -0.004853 0.72599 5.78895 3.40224 0.001341 -0.004779 0.009424 2.56542 16.68142 5.72109 -0.317207 -0.539202 -0.107654 6.50352 7.79213 6.11678 0.001001 -0.002268 0.021631 6.50669 9.71693 10.17647 0.000296 -0.022636 -0.014152 0.75546 7.80360 7.52046 0.000769 -0.013929 -0.031357 0.76210 9.78047 8.80371 -0.001387 0.000053 0.038860 6.49993 13.59707 10.29641 0.115564 0.093236 -0.147991 0.75411 13.72748 8.91614 0.031387 -0.702292 0.310160 6.51427 11.75134 6.08801 0.003552 0.010708 0.011788 6.47447 5.78727 10.21633 0.001841 -0.002663 -0.006271 0.75982 11.76239 7.50160 0.001931 0.215140 0.100129 0.72743 5.81075 8.83063 0.001553 -0.017291 0.011873 2.66890 7.77749 0.68241 0.003757 0.000391 0.016782 2.67460 9.74417 4.81269 0.003551 0.045027 -0.010308 4.58530 7.77854 2.09128 0.000311 -0.001120 -0.022517 4.59192 9.70675 3.44387 -0.001904 -0.034037 0.018909 2.71121 13.68553 4.71176 0.063607 0.023543 -0.009444 4.64388 13.63723 3.34479 -0.040614 0.035389 0.089386 2.68816 11.60602 0.72287 -0.019902 -0.003437 -0.016317 2.64237 5.80131 4.79051 0.002703 -0.003105 -0.010630 4.60158 11.62489 2.11463 -0.002658 -0.023647 -0.043773 4.55844 5.79170 3.40182 0.003689 -0.002858 0.009565 2.66916 7.78540 6.11612 0.005204 0.006108 0.020471 2.67862 9.71810 10.18105 -0.003079 -0.009754 -0.008172 4.58633 7.79684 7.51614 0.000778 0.001084 -0.023871 4.59239 9.77076 8.80199 -0.002637 0.015161 0.020149 2.68056 13.59152 10.30781 -0.128928 0.033342 -0.082730 4.58043 13.68856 8.91051 -0.040372 -0.157675 0.078445 2.68162 11.73430 6.09738 -0.028064 0.123565 -0.009482 2.64236 5.78701 10.21753 0.004471 -0.002879 -0.007809 4.59932 11.75704 7.50311 -0.007275 0.033830 0.013180 4.55803 5.80634 8.83084 0.003956 -0.004951 0.009981 4.59610 16.71588 8.04157 -0.008115 -0.240106 0.170026 2.74423 15.04844 5.63189 -0.095702 -0.129397 0.054245 0.85734 14.92931 2.29065 0.014983 0.027112 0.018583 2.55831 4.50356 5.86501 0.001188 -0.004030 0.001640 0.64056 4.48069 2.34005 0.002163 -0.005064 0.000699 2.77259 14.91114 0.50366 0.059470 0.008932 -0.000493 0.95191 15.15577 8.17307 0.256918 0.354167 -0.244107 2.55716 4.48179 0.44589 0.001372 -0.007188 -0.001272 0.64289 4.52361 7.74345 0.001367 -0.009578 -0.001857 6.53375 15.05428 5.69382 -0.034681 0.001141 0.056485 4.70715 14.93553 2.28193 0.037848 0.008775 0.024345 6.38899 4.51110 5.86845 0.001342 -0.005749 0.000513 4.47440 4.48390 2.33906 0.001689 -0.005043 0.001878 6.60703 14.92675 0.48131 -0.001138 0.005257 -0.003101 4.54741 15.07548 8.04510 0.057517 -0.032613 0.005282 6.38984 4.48257 0.44534 0.002245 -0.004912 -0.002827 4.47329 4.51773 7.74543 0.002196 -0.006495 -0.000503 0.09387 15.03317 1.63923 -0.033402 -0.013195 -0.022115 7.14979 4.42576 6.52011 0.001877 0.001221 -0.000908 1.39979 4.38997 1.68909 0.000495 0.001038 -0.000677 2.00839 15.03350 1.15158 -0.013317 -0.006374 0.010007 0.28583 15.80998 7.90592 -0.277695 0.076613 0.055789 7.14843 4.39266 1.09746 0.000449 0.000993 -0.001939 1.40496 4.43275 7.09423 0.001556 -0.002101 -0.001642 7.23860 15.73532 5.66867 0.002117 0.084475 -0.065306 3.93565 15.04092 1.63764 -0.037176 -0.005238 0.012134 3.31810 4.41760 6.51737 0.003377 0.002030 -0.001063 5.23296 4.39302 1.68717 0.000392 0.003143 0.001765 5.84469 15.03610 1.13439 -0.051321 0.047861 0.055751 3.31640 4.39174 1.09702 0.000264 0.002746 -0.000640 5.23498 4.43048 7.09503 0.001599 -0.001788 -0.000567 3.46382 18.38977 6.95630 -0.079468 -0.202812 0.130025 3.48928 17.31979 6.94646 -0.000236 0.032092 0.115339 6.15258 17.08379 7.81834 -0.208931 0.024651 -0.004264 2.78330 17.18987 4.22478 -0.021138 0.203081 0.132411 4.26113 17.23543 9.51560 0.149917 0.003302 0.027722 0.97138 16.92352 6.00850 0.265971 0.022496 -0.282071 3.35999 19.94347 7.10744 0.403300 -0.114008 -0.558355 4.37692 19.31559 5.67777 -0.097116 0.892301 0.110187 ----------------------------------------------------------------------------------- total drift: 0.007616 0.002544 0.013597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -443.9885056879 eV energy without entropy= -443.9435400615 energy(sigma->0) = -443.97351715 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.927 0.061 1.711 3 0.724 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.923 0.167 1.795 6 0.710 0.925 0.152 1.787 7 0.726 0.940 0.060 1.725 8 0.706 0.915 0.148 1.770 9 0.726 0.939 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.628 0.947 0.474 2.049 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.925 0.057 1.707 15 0.723 0.923 0.060 1.707 16 0.712 0.923 0.152 1.787 17 0.705 0.921 0.177 1.803 18 0.726 0.919 0.056 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.912 0.054 1.693 21 0.706 0.916 0.149 1.771 22 0.724 0.925 0.057 1.706 23 0.723 0.926 0.061 1.710 24 0.724 0.925 0.057 1.706 25 0.723 0.933 0.062 1.719 26 0.703 0.913 0.169 1.785 27 0.711 0.920 0.152 1.783 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.726 0.939 0.059 1.724 31 0.706 0.916 0.149 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.708 36 0.712 0.922 0.152 1.786 37 0.703 0.918 0.174 1.795 38 0.725 0.917 0.055 1.697 39 0.706 0.917 0.149 1.772 40 0.725 0.917 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.628 0.954 0.484 2.065 43 1.235 2.973 0.005 4.213 44 1.247 2.937 0.009 4.193 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.937 0.009 4.193 48 1.241 2.965 0.010 4.215 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.946 0.010 4.199 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 1.248 2.935 0.009 4.192 56 1.236 2.977 0.005 4.218 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 0.143 63 0.147 0.006 0.000 0.154 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.145 0.006 0.000 0.152 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 0.137 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 0.134 0.004 0.000 0.139 74 0.964 2.271 0.008 3.242 75 1.472 3.751 0.005 5.228 76 1.475 3.748 0.006 5.229 77 1.474 3.750 0.006 5.230 78 1.471 3.752 0.005 5.228 79 1.498 3.570 0.002 5.070 80 1.500 3.562 0.001 5.063 -------------------------------------------------- tot 61.82 110.40 5.02 177.24 total amount of memory used by VASP MPI-rank0 810232. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9217. 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): 827.972 User time (sec): 826.176 System time (sec): 1.796 Elapsed time (sec): 828.088 Maximum memory used (kb): 1600016. Average memory used (kb): N/A Minor page faults: 187002 Major page faults: 0 Voluntary context switches: 9288