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 14:41:35 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 2.35 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 0.098 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 0.537 0.307- 44 1.68 9 2.36 5 2.36 26 2.37 7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.36 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 2.36 28 2.36 7 2.36 10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38 11 0.335 0.659 0.527- 76 1.59 78 1.62 43 1.64 74 1.65 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 0.813- 13 2.36 14 2.36 33 2.36 20 2.38 16 0.849 0.537 0.949- 55 1.68 7 2.36 17 2.36 37 2.37 17 0.099 0.542 0.823- 48 1.64 16 2.36 36 2.37 20 2.41 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 2.41 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 2.35 1 2.38 22 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.35 23 2.36 26 0.354 0.541 0.435- 43 1.63 27 2.37 6 2.37 38 2.39 27 0.606 0.539 0.309- 52 1.68 30 2.36 5 2.37 26 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 0.601 0.459 0.195- 25 2.34 7 2.36 27 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 2.36 34 2.37 14 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 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37 36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37 37 0.597 0.540 0.822- 56 1.64 36 2.36 16 2.37 40 2.39 38 0.350 0.464 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 2.37 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 2.37 34 2.39 42 0.601 0.661 0.740- 77 1.60 75 1.61 56 1.66 74 1.66 43 0.357 0.594 0.519- 26 1.63 11 1.64 44 0.112 0.590 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 0.128 0.599 0.755- 63 0.98 17 1.64 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 0.044- 70 1.01 16 1.68 56 0.594 0.595 0.743- 37 1.64 42 1.66 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 0.036 0.624 0.730- 48 0.98 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.944 0.621 0.522- 51 0.98 67 0.513 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 0.440 0.743 0.651- 79 1.04 74 0.463 0.684 0.634- 11 1.65 42 1.66 75 0.803 0.675 0.721- 42 1.61 76 0.361 0.678 0.388- 11 1.59 77 0.555 0.680 0.876- 42 1.60 78 0.130 0.668 0.555- 11 1.62 79 0.421 0.783 0.673- 73 1.04 80 0.590 0.747 0.509- 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) 0.848351590 0.307136490 0.062925440 0.848719210 0.385133090 0.444572110 0.098283500 0.307005590 0.192991270 0.098464200 0.383150730 0.317868920 0.855777210 0.541383370 0.436692540 0.103532550 0.537384330 0.307228000 0.848535660 0.458304250 0.065595890 0.844906410 0.229315200 0.442178020 0.099276740 0.458325820 0.192735550 0.094802230 0.228572260 0.313936940 0.334976860 0.658784650 0.526804400 0.848710640 0.307671890 0.564499230 0.849110680 0.383664910 0.939006470 0.098604700 0.308123230 0.693898560 0.099451550 0.386210570 0.812583080 0.848865290 0.537131100 0.949433360 0.099130270 0.541929800 0.822857920 0.850067090 0.464020490 0.561736700 0.844968550 0.228520870 0.942706440 0.099091900 0.464959470 0.692764070 0.095002820 0.229415780 0.814841170 0.348330570 0.307102520 0.062978780 0.349064960 0.384875530 0.444062290 0.598379710 0.307153370 0.192942420 0.599263710 0.383205070 0.317901770 0.354281410 0.540707320 0.435159230 0.605916930 0.538511380 0.308683190 0.350720410 0.458302520 0.066644840 0.344908330 0.229075610 0.442047280 0.600544010 0.458922290 0.194841640 0.594927230 0.228696010 0.313881460 0.348353450 0.307440180 0.564376650 0.349547460 0.383739670 0.939507600 0.598496240 0.307869650 0.693490680 0.599279140 0.385838610 0.812258780 0.348536120 0.536720800 0.950927370 0.596921430 0.540375250 0.822435750 0.349744260 0.463611900 0.562607260 0.344914420 0.228499660 0.942809650 0.600211820 0.464306300 0.692484350 0.594903590 0.229265110 0.814826950 0.600615430 0.660829560 0.739508500 0.357496830 0.594430890 0.518512310 0.111858390 0.589517630 0.211455460 0.333870410 0.177848160 0.541175340 0.083597860 0.176938820 0.215929590 0.362343300 0.588727720 0.046472250 0.128062600 0.598963870 0.754765550 0.333700920 0.176981800 0.041124370 0.083901800 0.178636700 0.714480770 0.852670070 0.594202560 0.525922370 0.614186270 0.589764300 0.210970960 0.833742170 0.178148040 0.541475250 0.583909030 0.177073560 0.215843050 0.861932200 0.589371750 0.044456400 0.593727920 0.595482830 0.743331870 0.833858150 0.177021950 0.041067490 0.583761960 0.178404220 0.714684600 0.012162750 0.593572930 0.151215900 0.933046000 0.174757850 0.601596140 0.182690580 0.173339860 0.155861870 0.262238270 0.593605970 0.106077160 0.036045040 0.623532980 0.730113490 0.932865120 0.173445070 0.101237380 0.183388300 0.175029490 0.654591830 0.943813720 0.621452490 0.522208370 0.513462340 0.593873110 0.151378650 0.433058680 0.174428890 0.601351210 0.682912730 0.173472190 0.155687770 0.762525440 0.593840380 0.104812660 0.432792140 0.173417260 0.101208670 0.683180570 0.174933400 0.654678280 0.440058060 0.743217550 0.651341200 0.463393590 0.684315470 0.634079770 0.803256200 0.674877530 0.721120300 0.360882120 0.678273260 0.388295480 0.555248230 0.680284130 0.876110910 0.129677310 0.668428310 0.555073910 0.420619810 0.782690740 0.673061490 0.589615550 0.746938450 0.509248740 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) 0.84835159 0.30713649 0.06292544 0.84871921 0.38513309 0.44457211 0.09828350 0.30700559 0.19299127 0.09846420 0.38315073 0.31786892 0.85577721 0.54138337 0.43669254 0.10353255 0.53738433 0.30722800 0.84853566 0.45830425 0.06559589 0.84490641 0.22931520 0.44217802 0.09927674 0.45832582 0.19273555 0.09480223 0.22857226 0.31393694 0.33497686 0.65878465 0.52680440 0.84871064 0.30767189 0.56449923 0.84911068 0.38366491 0.93900647 0.09860470 0.30812323 0.69389856 0.09945155 0.38621057 0.81258308 0.84886529 0.53713110 0.94943336 0.09913027 0.54192980 0.82285792 0.85006709 0.46402049 0.56173670 0.84496855 0.22852087 0.94270644 0.09909190 0.46495947 0.69276407 0.09500282 0.22941578 0.81484117 0.34833057 0.30710252 0.06297878 0.34906496 0.38487553 0.44406229 0.59837971 0.30715337 0.19294242 0.59926371 0.38320507 0.31790177 0.35428141 0.54070732 0.43515923 0.60591693 0.53851138 0.30868319 0.35072041 0.45830252 0.06664484 0.34490833 0.22907561 0.44204728 0.60054401 0.45892229 0.19484164 0.59492723 0.22869601 0.31388146 0.34835345 0.30744018 0.56437665 0.34954746 0.38373967 0.93950760 0.59849624 0.30786965 0.69349068 0.59927914 0.38583861 0.81225878 0.34853612 0.53672080 0.95092737 0.59692143 0.54037525 0.82243575 0.34974426 0.46361190 0.56260726 0.34491442 0.22849966 0.94280965 0.60021182 0.46430630 0.69248435 0.59490359 0.22926511 0.81482695 0.60061543 0.66082956 0.73950850 0.35749683 0.59443089 0.51851231 0.11185839 0.58951763 0.21145546 0.33387041 0.17784816 0.54117534 0.08359786 0.17693882 0.21592959 0.36234330 0.58872772 0.04647225 0.12806260 0.59896387 0.75476555 0.33370092 0.17698180 0.04112437 0.08390180 0.17863670 0.71448077 0.85267007 0.59420256 0.52592237 0.61418627 0.58976430 0.21097096 0.83374217 0.17814804 0.54147525 0.58390903 0.17707356 0.21584305 0.86193220 0.58937175 0.04445640 0.59372792 0.59548283 0.74333187 0.83385815 0.17702195 0.04106749 0.58376196 0.17840422 0.71468460 0.01216275 0.59357293 0.15121590 0.93304600 0.17475785 0.60159614 0.18269058 0.17333986 0.15586187 0.26223827 0.59360597 0.10607716 0.03604504 0.62353298 0.73011349 0.93286512 0.17344507 0.10123738 0.18338830 0.17502949 0.65459183 0.94381372 0.62145249 0.52220837 0.51346234 0.59387311 0.15137865 0.43305868 0.17442889 0.60135121 0.68291273 0.17347219 0.15568777 0.76252544 0.59384038 0.10481266 0.43279214 0.17341726 0.10120867 0.68318057 0.17493340 0.65467828 0.44005806 0.74321755 0.65134120 0.46339359 0.68431547 0.63407977 0.80325620 0.67487753 0.72112030 0.36088212 0.67827326 0.38829548 0.55524823 0.68028413 0.87611091 0.12967731 0.66842831 0.55507391 0.42061981 0.78269074 0.67306149 0.58961555 0.74693845 0.50924874 position of ions in cartesian coordinates (Angst): 6.50100307 7.77860017 0.68193935 6.50382018 9.75395766 4.81794354 0.75315629 7.77528497 2.09149657 0.75454101 9.70375202 3.44482813 6.55790634 13.71118351 4.73255060 0.79338028 13.60990302 3.32950972 6.50241362 11.60710510 0.71087971 6.47460231 5.80768262 4.79199817 0.76076759 11.60765138 2.08872527 0.72647897 5.78886677 3.40221624 2.56696118 16.68451180 5.70911625 6.50375451 7.79215982 6.11762493 6.50682005 9.71677424 10.17625726 0.75561768 7.80359055 7.51995911 0.76210717 9.78124614 8.80617411 6.50493960 13.60348966 10.28925617 0.75964517 13.72502250 8.91752522 6.51414912 11.75187573 6.08768667 6.47507850 5.78756526 10.21635479 0.75935114 11.77565653 7.50766435 0.72801611 5.81022993 8.83064562 2.66929199 7.77773984 0.68251741 2.67491969 9.74743465 4.81241849 4.58544356 7.77902768 2.09096717 4.59221774 9.70512824 3.44518414 2.71489387 13.69406173 4.71593372 4.64320203 13.63844691 3.34527999 2.68760557 11.60706128 0.72224746 2.64306702 5.80161471 4.79058131 4.60202880 11.62275770 2.11154951 4.55898686 5.79200089 3.40161499 2.66946732 7.78629149 6.11629649 2.67861714 9.71866763 10.18168813 4.58633654 7.79716833 7.51553881 4.59233598 9.77182580 8.80265959 2.67086714 13.59309832 10.30544715 4.57426861 13.68565166 8.91295006 2.68012524 11.74152770 6.09712115 2.64311369 5.78702809 10.21747331 4.59948320 11.75911422 7.50463295 4.55880570 5.80641403 8.83049151 4.60257610 16.73630160 8.01424589 2.73953396 15.05467561 5.61925272 0.85718203 14.93024140 2.29159780 2.55848234 4.50421807 5.86485787 0.64061876 4.48118794 2.34008511 2.77667294 14.91023598 0.50363186 0.98135651 15.16947876 8.17959050 2.55718352 4.48227646 0.44567549 0.64294788 4.52418879 7.74301387 6.53409601 15.04889288 5.69955746 4.70657081 14.93648861 2.28634715 6.38904962 4.51181289 5.86810807 4.47455329 4.48460040 2.33914725 6.60507264 14.92654681 0.48178557 4.54979642 15.08131725 8.05568074 6.38993839 4.48329331 0.44505907 4.47342628 4.51830096 7.74522283 0.09320437 15.03294674 1.63876602 7.15002480 4.42595226 6.51965378 1.39997618 4.39003996 1.68911561 2.00955809 15.03378352 1.14958576 0.27621675 15.79172096 7.91242972 7.14863870 4.39270453 1.09713581 1.40532288 4.43283187 7.09398186 7.23253892 15.73903005 5.65930788 3.93471326 15.04054916 1.64052979 3.31857197 4.41762095 6.51699941 5.23322854 4.39339138 1.68722884 5.84330870 15.03972023 1.13588205 3.31652945 4.39200021 1.09682467 5.23528103 4.43039828 7.09491874 3.37220892 18.82287631 7.05875393 3.55103142 17.33111046 6.87168733 6.15543259 17.09208330 7.81496818 2.76547577 17.17808424 4.20805907 4.25492271 17.22901193 9.49464172 0.99373019 16.92874906 6.01548028 3.22325167 19.82258222 7.29414236 4.51828292 18.91711257 5.51886100 -------------------------------------------------------------------------------------------------------- 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 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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 2347 Maximum index for augmentation-charges 4213 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.138 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 5x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1704 total energy-change (2. order) : 0.2090039E+04 (-0.1161122E+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 = 22714.12239782 -Hartree energ DENC = -36893.80245643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66862475 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00412655 eigenvalues EBANDS = -540.04066265 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.03938292 eV energy without entropy = 2090.03525637 energy(sigma->0) = 2090.03800740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2128 total energy-change (2. order) :-0.2230118E+04 (-0.2138113E+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 = 22714.12239782 -Hartree energ DENC = -36893.80245643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66862475 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.01346004 eigenvalues EBANDS = -2770.14065260 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.07819362 eV energy without entropy = -140.06473357 energy(sigma->0) = -140.07370693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.3262064E+03 (-0.3228153E+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 = 22714.12239782 -Hartree energ DENC = -36893.80245643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66862475 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02845868 eigenvalues EBANDS = -3096.33201892 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -466.28455858 eV energy without entropy = -466.25609989 energy(sigma->0) = -466.27507235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1222377E+02 (-0.1217460E+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 = 22714.12239782 -Hartree energ DENC = -36893.80245643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66862475 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03041639 eigenvalues EBANDS = -3108.55383220 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.50832956 eV energy without entropy = -478.47791317 energy(sigma->0) = -478.49819076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.4280589E+00 (-0.4278373E+00) number of electron 326.0000061 magnetization augmentation part 12.2536995 magnetization Broyden mixing: rms(total) = 0.43101E+01 rms(broyden)= 0.43069E+01 rms(prec ) = 0.45051E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -36893.80245643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.66862475 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03043081 eigenvalues EBANDS = -3108.98187667 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -478.93638845 eV energy without entropy = -478.90595765 energy(sigma->0) = -478.92624485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.3160549E+02 (-0.1460940E+02) number of electron 326.0000013 magnetization augmentation part 8.4674648 magnetization Broyden mixing: rms(total) = 0.37828E+01 rms(broyden)= 0.37798E+01 rms(prec ) = 0.40542E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5972 0.5972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37290.23428132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.34939950 PAW double counting = 19963.44000730 -19294.68192691 entropy T*S EENTRO = -0.00103413 eigenvalues EBANDS = -2701.20733415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.33089768 eV energy without entropy = -447.32986355 energy(sigma->0) = -447.33055297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1928 total energy-change (2. order) :-0.6908741E+01 (-0.2901155E+02) number of electron 326.0000079 magnetization augmentation part 9.4303639 magnetization Broyden mixing: rms(total) = 0.20785E+01 rms(broyden)= 0.20748E+01 rms(prec ) = 0.21918E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7827 1.1586 0.4068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37321.78136488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 363.32574760 PAW double counting = 24114.66781933 -23444.62568494 entropy T*S EENTRO = -0.03165146 eigenvalues EBANDS = -2677.79877678 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -454.23963908 eV energy without entropy = -454.20798763 energy(sigma->0) = -454.22908860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) : 0.6052653E+01 (-0.8302987E+00) number of electron 326.0000079 magnetization augmentation part 9.5023931 magnetization Broyden mixing: rms(total) = 0.12719E+01 rms(broyden)= 0.12716E+01 rms(prec ) = 0.13778E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 0.4628 0.9586 2.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37363.16970215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.59899503 PAW double counting = 29325.23336074 -28655.79489669 entropy T*S EENTRO = -0.00591030 eigenvalues EBANDS = -2634.05310505 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.18698639 eV energy without entropy = -448.18107609 energy(sigma->0) = -448.18501629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) : 0.2384861E+01 (-0.1858415E+01) number of electron 326.0000061 magnetization augmentation part 8.9287427 magnetization Broyden mixing: rms(total) = 0.10227E+01 rms(broyden)= 0.10166E+01 rms(prec ) = 0.10858E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 2.0443 0.9890 0.4375 0.2852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37390.82829486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.69350835 PAW double counting = 35190.26914593 -34521.92224016 entropy T*S EENTRO = 0.02005259 eigenvalues EBANDS = -2609.03856908 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.80212521 eV energy without entropy = -445.82217779 energy(sigma->0) = -445.80880940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) : 0.8006379E+00 (-0.3665303E+00) number of electron 326.0000055 magnetization augmentation part 8.8887239 magnetization Broyden mixing: rms(total) = 0.10178E+01 rms(broyden)= 0.10174E+01 rms(prec ) = 0.10820E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8817 1.9382 0.9800 0.4577 0.5163 0.5163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37391.50525533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.72369576 PAW double counting = 35298.63726676 -34630.08526594 entropy T*S EENTRO = 0.01235761 eigenvalues EBANDS = -2607.78855818 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.00148729 eV energy without entropy = -445.01384489 energy(sigma->0) = -445.00560649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.8304254E+00 (-0.2990756E+00) number of electron 326.0000068 magnetization augmentation part 9.1816219 magnetization Broyden mixing: rms(total) = 0.35473E+00 rms(broyden)= 0.34950E+00 rms(prec ) = 0.38380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8915 1.8252 0.7699 0.7699 0.7744 0.7744 0.4352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37389.51570788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.15374938 PAW double counting = 34661.64266942 -33992.70258372 entropy T*S EENTRO = -0.03249908 eigenvalues EBANDS = -2608.72096201 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.17106187 eV energy without entropy = -444.13856279 energy(sigma->0) = -444.16022884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.1487939E+00 (-0.4251199E+00) number of electron 326.0000068 magnetization augmentation part 9.3547884 magnetization Broyden mixing: rms(total) = 0.59255E+00 rms(broyden)= 0.58785E+00 rms(prec ) = 0.66362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 2.0922 0.7109 0.7109 0.9199 0.9199 0.4767 0.3397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37390.67116839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.35361138 PAW double counting = 34562.10739224 -33892.88287618 entropy T*S EENTRO = -0.02581747 eigenvalues EBANDS = -2608.20526942 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.31985581 eV energy without entropy = -444.29403834 energy(sigma->0) = -444.31124999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.8294980E-01 (-0.3311803E+00) number of electron 326.0000054 magnetization augmentation part 8.9453679 magnetization Broyden mixing: rms(total) = 0.76506E+00 rms(broyden)= 0.75932E+00 rms(prec ) = 0.82462E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8841 1.9989 1.1342 1.1342 0.9705 0.4970 0.4970 0.4206 0.4206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37391.06536459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.01825976 PAW double counting = 35179.47350031 -34510.30736788 entropy T*S EENTRO = -0.03077981 eigenvalues EBANDS = -2608.49532545 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.40280561 eV energy without entropy = -444.37202581 energy(sigma->0) = -444.39254568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) : 0.2644258E+00 (-0.4491301E+00) number of electron 326.0000071 magnetization augmentation part 9.4144013 magnetization Broyden mixing: rms(total) = 0.49228E+00 rms(broyden)= 0.48749E+00 rms(prec ) = 0.56943E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8445 2.1343 1.1901 1.1901 0.6145 0.6145 0.5445 0.5445 0.4203 0.3478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37392.95113243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.86987539 PAW double counting = 34849.93110808 -34180.55353021 entropy T*S EENTRO = -0.01724652 eigenvalues EBANDS = -2606.42172615 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.13837980 eV energy without entropy = -444.12113328 energy(sigma->0) = -444.13263096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.5893266E-01 (-0.1178973E+00) number of electron 326.0000061 magnetization augmentation part 9.0850019 magnetization Broyden mixing: rms(total) = 0.49017E+00 rms(broyden)= 0.48620E+00 rms(prec ) = 0.51350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8634 1.9789 1.9789 0.9565 0.7723 0.7723 0.6283 0.6283 0.3899 0.3899 0.1391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37391.01011539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.11827205 PAW double counting = 34921.88684053 -34252.52175701 entropy T*S EENTRO = -0.08232900 eigenvalues EBANDS = -2608.47463035 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.07944714 eV energy without entropy = -443.99711814 energy(sigma->0) = -444.05200414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.6895697E-01 (-0.9894465E-01) number of electron 326.0000069 magnetization augmentation part 9.2889414 magnetization Broyden mixing: rms(total) = 0.26275E+00 rms(broyden)= 0.25761E+00 rms(prec ) = 0.28961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 2.2079 2.2079 1.0662 0.9011 0.9011 0.7518 0.5398 0.5398 0.4265 0.3585 0.1388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37390.52123243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.10965316 PAW double counting = 34835.71137103 -34166.24948001 entropy T*S EENTRO = -0.06260376 eigenvalues EBANDS = -2609.00247021 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.01049018 eV energy without entropy = -443.94788642 energy(sigma->0) = -443.98962226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2686187E-01 (-0.2421583E-01) number of electron 326.0000062 magnetization augmentation part 9.1487638 magnetization Broyden mixing: rms(total) = 0.15132E+00 rms(broyden)= 0.15008E+00 rms(prec ) = 0.15886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8986 2.3733 1.6645 1.6645 0.8494 0.8494 0.5702 0.5702 0.6556 0.6556 0.4285 0.3662 0.1363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37389.01406606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.22886174 PAW double counting = 34862.64417663 -34193.15893370 entropy T*S EENTRO = -0.08492573 eigenvalues EBANDS = -2610.65673695 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.03735204 eV energy without entropy = -443.95242631 energy(sigma->0) = -444.00904347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.9095657E-02 (-0.2843699E-02) number of electron 326.0000061 magnetization augmentation part 9.1127190 magnetization Broyden mixing: rms(total) = 0.16160E+00 rms(broyden)= 0.16131E+00 rms(prec ) = 0.18015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9884 2.6412 2.0626 2.0626 1.0229 0.8306 0.8306 0.7101 0.7101 0.5299 0.5299 0.4202 0.3620 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37389.07508368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.29895158 PAW double counting = 34922.84616528 -34253.38322419 entropy T*S EENTRO = -0.07739387 eigenvalues EBANDS = -2610.66013485 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04644770 eV energy without entropy = -443.96905383 energy(sigma->0) = -444.02064975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.4833289E-02 (-0.1891778E-02) number of electron 326.0000063 magnetization augmentation part 9.1483332 magnetization Broyden mixing: rms(total) = 0.12399E+00 rms(broyden)= 0.12208E+00 rms(prec ) = 0.13538E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 2.7042 1.9432 1.9432 0.8689 0.8689 0.9091 0.9091 0.5364 0.5364 0.5426 0.5426 0.4128 0.3697 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37389.06254253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32495805 PAW double counting = 34935.62366489 -34266.14990575 entropy T*S EENTRO = -0.05784527 eigenvalues EBANDS = -2610.73388241 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05128099 eV energy without entropy = -443.99343572 energy(sigma->0) = -444.03199923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) : 0.1751787E-02 (-0.4164229E-03) number of electron 326.0000063 magnetization augmentation part 9.1526929 magnetization Broyden mixing: rms(total) = 0.78542E-01 rms(broyden)= 0.78499E-01 rms(prec ) = 0.88893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9753 2.7185 2.1426 2.1426 1.0000 1.0000 0.9289 0.7355 0.7355 0.6318 0.6318 0.5216 0.5216 0.4167 0.3653 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37389.17890408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32344808 PAW double counting = 34928.43617974 -34258.95774886 entropy T*S EENTRO = -0.06760021 eigenvalues EBANDS = -2610.60917591 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.04952920 eV energy without entropy = -443.98192900 energy(sigma->0) = -444.02699580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1375086E-02 (-0.6111097E-03) number of electron 326.0000063 magnetization augmentation part 9.1664898 magnetization Broyden mixing: rms(total) = 0.62396E-01 rms(broyden)= 0.62351E-01 rms(prec ) = 0.67818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 2.8608 2.1581 2.1581 1.2905 1.2905 1.1125 0.7546 0.7546 0.8299 0.5303 0.5303 0.6079 0.6079 0.4167 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37389.42100448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.33123128 PAW double counting = 34930.71845920 -34261.24099445 entropy T*S EENTRO = -0.06784718 eigenvalues EBANDS = -2610.37502068 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05090429 eV energy without entropy = -443.98305710 energy(sigma->0) = -444.02828856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2200 total energy-change (2. order) :-0.1780045E-02 (-0.1170757E-02) number of electron 326.0000064 magnetization augmentation part 9.1950472 magnetization Broyden mixing: rms(total) = 0.27262E-01 rms(broyden)= 0.26549E-01 rms(prec ) = 0.30812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0456 2.8963 2.6672 1.6696 1.4732 1.4732 0.9691 0.9691 0.7621 0.7621 0.8475 0.6526 0.6526 0.5304 0.5304 0.4165 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37389.22973578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31249505 PAW double counting = 34896.91743608 -34227.43083186 entropy T*S EENTRO = -0.07499571 eigenvalues EBANDS = -2610.55132415 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05268433 eV energy without entropy = -443.97768862 energy(sigma->0) = -444.02768576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.3644160E-02 (-0.9221577E-04) number of electron 326.0000064 magnetization augmentation part 9.1942846 magnetization Broyden mixing: rms(total) = 0.23716E-01 rms(broyden)= 0.23704E-01 rms(prec ) = 0.26926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0759 3.3561 2.6386 1.8572 1.6081 1.6081 1.0103 1.0103 0.7420 0.7420 0.7759 0.7759 0.5305 0.5305 0.6310 0.6310 0.4166 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.99444261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30695620 PAW double counting = 34887.45685798 -34217.97051254 entropy T*S EENTRO = -0.07452941 eigenvalues EBANDS = -2610.78493014 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05632849 eV energy without entropy = -443.98179908 energy(sigma->0) = -444.03148536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1880 total energy-change (2. order) :-0.1710426E-02 (-0.4255815E-04) number of electron 326.0000064 magnetization augmentation part 9.1940740 magnetization Broyden mixing: rms(total) = 0.23711E-01 rms(broyden)= 0.23566E-01 rms(prec ) = 0.27026E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1262 3.9091 2.5999 2.0083 1.6996 1.6996 1.1632 1.1632 0.7550 0.7550 0.5304 0.5304 0.8701 0.6600 0.6600 0.7854 0.6899 0.4165 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.73664747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30780523 PAW double counting = 34884.70395416 -34215.22059512 entropy T*S EENTRO = -0.07705447 eigenvalues EBANDS = -2611.03977328 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05803892 eV energy without entropy = -443.98098445 energy(sigma->0) = -444.03235410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) :-0.9130742E-03 (-0.1913947E-04) number of electron 326.0000064 magnetization augmentation part 9.1927519 magnetization Broyden mixing: rms(total) = 0.20114E-01 rms(broyden)= 0.20108E-01 rms(prec ) = 0.22803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1958 4.6675 2.5271 2.5271 1.8286 1.8286 1.0469 1.0469 1.0943 1.0943 0.7417 0.7417 0.5303 0.5303 0.7449 0.7449 0.6504 0.6504 0.4165 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.53377753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30922236 PAW double counting = 34888.95199607 -34219.47022925 entropy T*S EENTRO = -0.07678535 eigenvalues EBANDS = -2611.24365033 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05895199 eV energy without entropy = -443.98216665 energy(sigma->0) = -444.03335688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) :-0.4368246E-03 (-0.1017241E-03) number of electron 326.0000064 magnetization augmentation part 9.1846887 magnetization Broyden mixing: rms(total) = 0.33160E-02 rms(broyden)= 0.29000E-02 rms(prec ) = 0.31761E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2232 5.2686 2.5654 2.5654 1.7711 1.7711 1.6933 1.0520 1.0520 0.9392 0.7450 0.7450 0.5303 0.5303 0.7622 0.7307 0.7307 0.6581 0.6581 0.4165 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.35580449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31439539 PAW double counting = 34899.41227815 -34229.93361833 entropy T*S EENTRO = -0.07516326 eigenvalues EBANDS = -2611.42574830 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05938882 eV energy without entropy = -443.98422556 energy(sigma->0) = -444.03433440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1672 total energy-change (2. order) :-0.3189330E-03 (-0.6429335E-05) number of electron 326.0000064 magnetization augmentation part 9.1838820 magnetization Broyden mixing: rms(total) = 0.39606E-02 rms(broyden)= 0.39179E-02 rms(prec ) = 0.40577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2493 5.4841 2.8389 2.3854 1.8686 1.8686 1.8886 1.1562 1.1562 0.9771 0.7447 0.7447 0.5303 0.5303 0.7733 0.7733 0.7835 0.7835 0.6391 0.6391 0.3658 0.4165 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.27260773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31241503 PAW double counting = 34898.55928703 -34229.07994340 entropy T*S EENTRO = -0.07583878 eigenvalues EBANDS = -2611.50729193 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05970775 eV energy without entropy = -443.98386897 energy(sigma->0) = -444.03442816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1240 total energy-change (2. order) :-0.1042494E-03 (-0.1725852E-05) number of electron 326.0000064 magnetization augmentation part 9.1839122 magnetization Broyden mixing: rms(total) = 0.15248E-02 rms(broyden)= 0.14885E-02 rms(prec ) = 0.16473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 6.2343 3.1163 2.2070 2.2070 1.9545 1.9545 1.1554 1.1554 1.1534 0.9293 0.9293 0.7411 0.7411 0.5303 0.5303 0.7488 0.7338 0.7338 0.6468 0.6468 0.4165 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.20592562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31055983 PAW double counting = 34898.22206176 -34228.74167418 entropy T*S EENTRO = -0.07543860 eigenvalues EBANDS = -2611.57366722 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05981200 eV energy without entropy = -443.98437340 energy(sigma->0) = -444.03466580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1256 total energy-change (2. order) :-0.1026698E-03 (-0.1884451E-05) number of electron 326.0000064 magnetization augmentation part 9.1846697 magnetization Broyden mixing: rms(total) = 0.12068E-02 rms(broyden)= 0.12016E-02 rms(prec ) = 0.13478E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 6.6787 3.1273 2.2908 2.2908 1.8864 1.8864 1.1697 1.1697 1.0873 1.0873 0.7437 0.7437 0.5303 0.5303 0.9465 0.7673 0.7673 0.7970 0.7970 0.6439 0.6439 0.4165 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.16640092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30990825 PAW double counting = 34898.30842988 -34228.82783095 entropy T*S EENTRO = -0.07558710 eigenvalues EBANDS = -2611.61270586 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05991467 eV energy without entropy = -443.98432757 energy(sigma->0) = -444.03471897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 968 total energy-change (2. order) :-0.2037375E-04 (-0.1068848E-05) number of electron 326.0000064 magnetization augmentation part 9.1839777 magnetization Broyden mixing: rms(total) = 0.88681E-03 rms(broyden)= 0.88181E-03 rms(prec ) = 0.99082E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 6.8015 3.2803 2.5110 2.0417 2.0417 1.8206 1.8206 1.1304 1.1304 0.9453 0.9453 1.0485 0.9687 0.7418 0.7418 0.5303 0.5303 0.7433 0.7347 0.7347 0.6485 0.6485 0.4165 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.14013076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.30996319 PAW double counting = 34898.21859041 -34228.73837056 entropy T*S EENTRO = -0.07548761 eigenvalues EBANDS = -2611.63877175 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05993504 eV energy without entropy = -443.98444743 energy(sigma->0) = -444.03477251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1080 total energy-change (2. order) :-0.2590020E-04 (-0.1277372E-05) number of electron 326.0000064 magnetization augmentation part 9.1834586 magnetization Broyden mixing: rms(total) = 0.23650E-02 rms(broyden)= 0.23515E-02 rms(prec ) = 0.26841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 7.1472 3.2365 2.6138 2.0730 2.0730 1.8324 1.8324 1.0613 1.0613 1.1167 1.1167 0.9533 0.7443 0.7443 0.5303 0.5303 0.8010 0.8010 0.7929 0.7633 0.7633 0.6437 0.6437 0.4165 0.3658 0.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.12923367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31022764 PAW double counting = 34898.67864441 -34229.19894142 entropy T*S EENTRO = -0.07521682 eigenvalues EBANDS = -2611.64971310 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05996094 eV energy without entropy = -443.98474412 energy(sigma->0) = -444.03488867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.4163936E-05 (-0.1292679E-05) number of electron 326.0000064 magnetization augmentation part 9.1834586 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22714.12239782 -Hartree energ DENC = -37388.13382517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.31023776 PAW double counting = 34898.68055593 -34229.20036276 entropy T*S EENTRO = -0.07534924 eigenvalues EBANDS = -2611.64549366 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.05996511 eV energy without entropy = -443.98461586 energy(sigma->0) = -444.03484869 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 0.7089 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0.462E-02 ----------------------------------------------------------------------------------------------- -.732E+02 0.487E+02 0.206E+02 0.142E-12 -.193E-11 0.000E+00 0.732E+02 -.488E+02 -.206E+02 0.609E-02 0.523E-01 -.789E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.50100 7.77860 0.68194 -0.000845 -0.001659 0.000243 6.50382 9.75396 4.81794 0.007764 -0.004539 0.007216 0.75316 7.77528 2.09150 0.000218 0.003486 0.003049 0.75454 9.70375 3.44483 0.004588 -0.000601 -0.002387 6.55791 13.71118 4.73255 -0.000211 0.000264 0.021211 0.79338 13.60990 3.32951 0.039590 0.038012 0.009488 6.50241 11.60711 0.71088 0.035497 0.042497 -0.051590 6.47460 5.80768 4.79200 0.001970 -0.003498 0.002926 0.76077 11.60765 2.08873 0.015228 0.005936 0.026646 0.72648 5.78887 3.40222 0.000908 -0.004407 -0.005410 2.56696 16.68451 5.70912 0.075456 0.035900 -0.688706 6.50375 7.79216 6.11762 -0.000354 0.003900 -0.002267 6.50682 9.71677 10.17626 -0.005807 -0.021120 0.001244 0.75562 7.80359 7.51996 0.004155 0.003244 -0.005389 0.76211 9.78125 8.80617 0.000798 0.036073 -0.014787 6.50494 13.60349 10.28926 0.042307 0.059527 -0.025579 0.75965 13.72502 8.91753 0.032702 -0.307281 0.125864 6.51415 11.75188 6.08769 0.003424 -0.003302 0.033560 6.47508 5.78757 10.21635 -0.000837 -0.003210 0.007085 0.75935 11.77566 7.50766 0.006718 0.058447 0.040655 0.72802 5.81023 8.83065 0.000534 -0.011831 -0.000185 2.66929 7.77774 0.68252 0.001753 0.000287 0.001409 2.67492 9.74743 4.81242 -0.011197 0.041718 0.018573 4.58544 7.77903 2.09097 -0.000397 -0.012771 -0.002623 4.59222 9.70513 3.44518 -0.007721 -0.004187 -0.005075 2.71489 13.69406 4.71593 -0.009455 -0.120135 -0.057943 4.64320 13.63845 3.34528 -0.034005 0.016066 -0.002545 2.68761 11.60706 0.72225 -0.022510 -0.001702 -0.024447 2.64307 5.80161 4.79058 0.001181 -0.002590 0.000373 4.60203 11.62276 2.11155 -0.005726 0.003483 -0.006192 4.55899 5.79200 3.40161 0.002494 -0.005437 -0.003268 2.66947 7.78629 6.11630 0.004105 0.020323 -0.006111 2.67862 9.71867 10.18169 -0.000290 -0.011631 -0.001063 4.58634 7.79717 7.51554 0.000716 0.006423 0.005964 4.59234 9.77183 8.80266 -0.005054 0.001641 0.001401 2.67087 13.59310 10.30545 0.021104 0.020976 0.044779 4.57427 13.68565 8.91295 -0.022554 0.087667 -0.044894 2.68013 11.74153 6.09712 -0.016182 0.088112 -0.007578 2.64311 5.78703 10.21747 0.004156 -0.007087 0.003753 4.59948 11.75911 7.50463 -0.017572 0.014400 -0.002244 4.55881 5.80641 8.83049 0.001265 -0.004573 -0.004213 4.60258 16.73630 8.01425 0.293661 -0.327384 0.272115 2.73953 15.05468 5.61925 -0.143051 -0.389151 0.116331 0.85718 14.93024 2.29160 -0.019636 -0.015061 0.006767 2.55848 4.50422 5.86486 0.006440 0.004977 0.003114 0.64062 4.48119 2.34009 0.006585 0.000781 -0.000901 2.77667 14.91024 0.50363 -0.019422 -0.031566 0.005020 0.98136 15.16948 8.17959 -0.038068 0.205764 -0.150275 2.55718 4.48228 0.44568 0.006440 0.001503 0.000970 0.64295 4.52419 7.74301 0.006196 -0.001825 -0.002120 6.53410 15.04889 5.69956 0.074870 -0.036415 0.010717 4.70657 14.93649 2.28635 0.013924 -0.007907 -0.010084 6.38905 4.51181 5.86811 0.005358 0.001558 0.001907 4.47455 4.48460 2.33915 0.006278 0.001485 -0.000598 6.60507 14.92655 0.48179 0.007339 -0.007249 -0.008664 4.54980 15.08132 8.05568 0.038819 -0.041374 0.048954 6.38994 4.48329 0.44506 0.006245 0.000955 0.000374 4.47343 4.51830 7.74522 0.006814 -0.000371 -0.001822 0.09320 15.03295 1.63877 -0.006219 -0.001381 0.003868 7.15002 4.42595 6.51965 -0.002567 -0.003893 -0.004193 1.39998 4.39004 1.68912 -0.004319 -0.003933 0.003406 2.00956 15.03378 1.14959 0.023284 0.018881 -0.001857 0.27622 15.79172 7.91243 -0.065918 -0.037342 0.099653 7.14864 4.39270 1.09714 -0.003718 -0.003958 -0.004962 1.40532 4.43283 7.09398 -0.002364 -0.006975 0.001324 7.23254 15.73903 5.65931 -0.094563 0.042411 -0.064796 3.93471 15.04055 1.64053 -0.007149 0.010190 0.026604 3.31857 4.41762 6.51700 -0.001144 -0.002821 -0.003487 5.23323 4.39339 1.68723 -0.004230 -0.002348 0.005130 5.84331 15.03972 1.13588 -0.037603 0.036018 0.030036 3.31653 4.39200 1.09682 -0.003771 -0.003456 -0.003548 5.23528 4.43040 7.09492 -0.002409 -0.006284 0.002571 3.37221 18.82288 7.05875 -0.243433 1.486758 0.329069 3.55103 17.33111 6.87169 0.179040 0.491932 -0.057014 6.15543 17.09208 7.81497 0.008548 0.013929 -0.037691 2.76548 17.17808 4.20806 -0.108748 0.078326 0.016017 4.25492 17.22901 9.49464 0.006523 0.018264 -0.057117 0.99373 16.92875 6.01548 -0.046881 0.011425 -0.082411 3.22325 19.82258 7.29414 -0.154251 -0.867351 0.159561 4.51828 18.91711 5.51886 0.165186 -0.683936 -0.042913 ----------------------------------------------------------------------------------- total drift: 0.017742 0.006852 0.003262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.0599651078 eV energy without entropy= -443.9846158640 energy(sigma->0) = -444.03484869 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.725 0.925 0.057 1.706 2 0.723 0.927 0.061 1.712 3 0.725 0.925 0.057 1.706 4 0.723 0.932 0.062 1.718 5 0.705 0.922 0.166 1.793 6 0.711 0.922 0.152 1.785 7 0.726 0.938 0.059 1.723 8 0.706 0.915 0.149 1.770 9 0.726 0.938 0.059 1.724 10 0.706 0.916 0.149 1.771 11 0.629 0.960 0.490 2.078 12 0.725 0.926 0.057 1.708 13 0.723 0.932 0.062 1.717 14 0.725 0.924 0.057 1.707 15 0.724 0.921 0.060 1.705 16 0.712 0.920 0.152 1.784 17 0.706 0.921 0.171 1.798 18 0.726 0.918 0.055 1.700 19 0.706 0.917 0.149 1.772 20 0.727 0.911 0.054 1.692 21 0.706 0.915 0.149 1.771 22 0.725 0.925 0.057 1.706 23 0.723 0.925 0.061 1.709 24 0.725 0.925 0.057 1.706 25 0.723 0.933 0.063 1.719 26 0.704 0.917 0.174 1.795 27 0.712 0.919 0.153 1.784 28 0.726 0.941 0.059 1.726 29 0.706 0.915 0.149 1.770 30 0.726 0.938 0.059 1.723 31 0.706 0.916 0.149 1.771 32 0.725 0.925 0.057 1.708 33 0.723 0.931 0.062 1.716 34 0.725 0.925 0.057 1.707 35 0.723 0.924 0.060 1.707 36 0.712 0.924 0.153 1.788 37 0.704 0.916 0.172 1.792 38 0.726 0.915 0.055 1.696 39 0.706 0.917 0.149 1.772 40 0.726 0.916 0.055 1.697 41 0.706 0.915 0.149 1.770 42 0.626 0.954 0.486 2.067 43 1.237 2.976 0.005 4.219 44 1.247 2.935 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 2.935 0.009 4.192 48 1.243 2.950 0.010 4.203 49 1.247 2.932 0.009 4.188 50 1.247 2.933 0.009 4.189 51 1.244 2.942 0.010 4.196 52 1.247 2.936 0.009 4.192 53 1.247 2.932 0.009 4.188 54 1.247 2.932 0.009 4.188 55 1.248 2.935 0.009 4.192 56 1.237 2.966 0.005 4.208 57 1.247 2.932 0.009 4.188 58 1.247 2.932 0.009 4.188 59 0.137 0.006 0.000 0.143 60 0.139 0.006 0.000 0.145 61 0.139 0.006 0.000 0.145 62 0.137 0.006 0.000 0.143 63 0.146 0.006 0.000 0.152 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 0.142 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 0.138 0.006 0.000 0.145 73 0.119 0.006 0.000 0.125 74 0.993 2.140 0.006 3.140 75 1.472 3.753 0.005 5.231 76 1.475 3.750 0.006 5.230 77 1.474 3.749 0.006 5.229 78 1.472 3.756 0.005 5.232 79 1.476 3.708 0.005 5.189 80 1.495 3.571 0.001 5.067 -------------------------------------------------- tot 61.82 110.39 5.04 177.24 total amount of memory used by VASP MPI-rank0 810209. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 9194. 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): 836.104 User time (sec): 834.244 System time (sec): 1.860 Elapsed time (sec): 836.197 Maximum memory used (kb): 1601852. Average memory used (kb): N/A Minor page faults: 184091 Major page faults: 0 Voluntary context switches: 9261