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 13:30:41 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 5 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38 2 0.848 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37 3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38 4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36 5 0.855 0.541 0.436- 51 1.66 6 2.36 27 2.36 18 2.39 6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36 7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37 8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39 9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37 10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38 11 0.337 0.658 0.524- 76 1.59 43 1.62 78 1.63 74 1.68 12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39 13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36 14 0.098 0.308 0.694- 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 0.949- 55 1.68 17 2.36 7 2.36 37 2.36 17 0.098 0.542 0.823- 48 1.66 16 2.36 36 2.36 20 2.41 18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39 19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38 20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.41 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 2.36 22 2.38 1 2.38 31 2.38 25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36 26 0.355 0.540 0.434- 43 1.64 27 2.36 6 2.36 38 2.39 27 0.606 0.538 0.308- 52 1.68 30 2.36 5 2.36 26 2.36 28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36 29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39 30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.36 31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38 32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39 33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36 34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39 35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37 36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36 37 0.597 0.540 0.823- 56 1.64 36 2.35 16 2.36 40 2.39 38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.39 39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38 40 0.600 0.464 0.693- 35 2.37 38 2.38 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 0.603 0.659 0.742- 77 1.60 75 1.61 56 1.62 74 1.68 43 0.363 0.594 0.519- 11 1.62 26 1.64 44 0.112 0.590 0.212- 59 1.01 6 1.68 45 0.334 0.178 0.541- 68 1.01 29 1.69 46 0.083 0.177 0.216- 61 1.00 10 1.69 47 0.362 0.589 0.046- 62 1.01 36 1.68 48 0.119 0.598 0.747- 63 0.95 17 1.66 49 0.333 0.177 0.041- 71 1.00 39 1.69 50 0.084 0.178 0.715- 65 1.01 21 1.69 51 0.848 0.595 0.521- 66 0.98 5 1.66 52 0.614 0.589 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 0.592 0.595 0.742- 42 1.62 37 1.64 57 0.834 0.177 0.041- 64 1.00 19 1.69 58 0.584 0.178 0.715- 72 1.01 41 1.69 59 0.012 0.593 0.152- 44 1.01 60 0.933 0.175 0.602- 53 1.01 61 0.182 0.173 0.156- 46 1.00 62 0.262 0.593 0.106- 47 1.01 63 0.027 0.622 0.736- 48 0.95 64 0.933 0.173 0.101- 57 1.00 65 0.183 0.175 0.655- 50 1.01 66 0.943 0.621 0.521- 51 0.98 67 0.513 0.593 0.151- 52 1.01 68 0.433 0.174 0.602- 45 1.01 69 0.683 0.173 0.156- 54 1.00 70 0.762 0.593 0.105- 55 1.01 71 0.433 0.173 0.101- 49 1.00 72 0.683 0.175 0.655- 58 1.01 73 0.456 0.724 0.639- 74 1.05 74 0.464 0.683 0.636- 73 1.05 11 1.68 42 1.68 75 0.805 0.674 0.721- 42 1.61 76 0.378 0.679 0.390- 11 1.59 77 0.559 0.681 0.877- 42 1.60 78 0.131 0.670 0.546- 11 1.63 79 0.433 0.792 0.661- 80 1.66 80 0.571 0.779 0.547- 79 1.66 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) 0.848088880 0.306885630 0.063180040 0.848409940 0.385078380 0.444719690 0.097979100 0.306846160 0.193068590 0.098213760 0.383035060 0.317923040 0.854864760 0.541134160 0.435653840 0.103453400 0.537251140 0.308088070 0.848815860 0.458162420 0.065292690 0.844546320 0.229081460 0.442047230 0.099266180 0.458232780 0.192915980 0.094503950 0.228387780 0.314145020 0.337412930 0.657561550 0.523852710 0.848314960 0.307502280 0.564395030 0.849148190 0.383355950 0.939040960 0.098277510 0.307773200 0.693553130 0.099223810 0.385750570 0.812103260 0.848184420 0.536910820 0.949093960 0.098276760 0.541510070 0.823116770 0.849914520 0.463939460 0.562347990 0.844611180 0.228318930 0.942681010 0.098842460 0.464314510 0.692810250 0.094618390 0.229162620 0.814948590 0.347975280 0.306860650 0.063234020 0.348692310 0.384793650 0.444268270 0.598029270 0.306852480 0.192916180 0.598852220 0.383010200 0.317738870 0.354908460 0.540125910 0.434293790 0.605644830 0.537634660 0.308013450 0.349914860 0.458106580 0.066107100 0.344608780 0.228919170 0.441951470 0.600041200 0.458443050 0.193736790 0.594571950 0.228400710 0.314007380 0.348105780 0.307294330 0.564389650 0.349004170 0.383387030 0.939403710 0.598226120 0.307644390 0.693356160 0.599055730 0.385535470 0.812348160 0.348494770 0.536604030 0.950204910 0.596961420 0.539976250 0.823448640 0.349533580 0.463414300 0.563247940 0.344484130 0.228297360 0.942775650 0.599940000 0.464033900 0.692574850 0.594539600 0.229086720 0.815011460 0.602729010 0.658680680 0.742292130 0.362772450 0.594050420 0.518590580 0.111602520 0.589553920 0.212199620 0.333645400 0.177714220 0.541377540 0.083400590 0.176721720 0.215984730 0.361557800 0.588657790 0.046286580 0.119164830 0.597968220 0.746864350 0.333465880 0.176695300 0.041108250 0.083663660 0.178226290 0.714765390 0.847581620 0.595180300 0.521461560 0.613787970 0.589325170 0.210732620 0.833549790 0.177942780 0.541650220 0.583640320 0.176722870 0.215886160 0.862239240 0.589260530 0.044446080 0.591864730 0.594769340 0.742300790 0.833654440 0.176746680 0.041080870 0.583546690 0.178134550 0.714881400 0.011953410 0.593286000 0.151864230 0.932837140 0.174656160 0.601817200 0.182459070 0.173236290 0.155861530 0.261718480 0.593328190 0.106052100 0.026652460 0.622296380 0.736088760 0.932596410 0.173319020 0.101346620 0.183046490 0.174802110 0.654744320 0.942612310 0.621002290 0.520652680 0.513008540 0.593329230 0.151227310 0.432813450 0.174410790 0.601609890 0.682602340 0.173252730 0.155668920 0.762371840 0.593426780 0.104589620 0.432505950 0.173232640 0.101262690 0.682917730 0.174793790 0.654802240 0.456332850 0.723705810 0.639445590 0.463992100 0.682527180 0.636043770 0.805354380 0.673571410 0.721362810 0.378390760 0.679379970 0.389664830 0.558758370 0.680996860 0.876586770 0.131324570 0.669623130 0.546280080 0.432741600 0.792487370 0.660536940 0.570633730 0.778803650 0.546827270 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) 0.84808888 0.30688563 0.06318004 0.84840994 0.38507838 0.44471969 0.09797910 0.30684616 0.19306859 0.09821376 0.38303506 0.31792304 0.85486476 0.54113416 0.43565384 0.10345340 0.53725114 0.30808807 0.84881586 0.45816242 0.06529269 0.84454632 0.22908146 0.44204723 0.09926618 0.45823278 0.19291598 0.09450395 0.22838778 0.31414502 0.33741293 0.65756155 0.52385271 0.84831496 0.30750228 0.56439503 0.84914819 0.38335595 0.93904096 0.09827751 0.30777320 0.69355313 0.09922381 0.38575057 0.81210326 0.84818442 0.53691082 0.94909396 0.09827676 0.54151007 0.82311677 0.84991452 0.46393946 0.56234799 0.84461118 0.22831893 0.94268101 0.09884246 0.46431451 0.69281025 0.09461839 0.22916262 0.81494859 0.34797528 0.30686065 0.06323402 0.34869231 0.38479365 0.44426827 0.59802927 0.30685248 0.19291618 0.59885222 0.38301020 0.31773887 0.35490846 0.54012591 0.43429379 0.60564483 0.53763466 0.30801345 0.34991486 0.45810658 0.06610710 0.34460878 0.22891917 0.44195147 0.60004120 0.45844305 0.19373679 0.59457195 0.22840071 0.31400738 0.34810578 0.30729433 0.56438965 0.34900417 0.38338703 0.93940371 0.59822612 0.30764439 0.69335616 0.59905573 0.38553547 0.81234816 0.34849477 0.53660403 0.95020491 0.59696142 0.53997625 0.82344864 0.34953358 0.46341430 0.56324794 0.34448413 0.22829736 0.94277565 0.59994000 0.46403390 0.69257485 0.59453960 0.22908672 0.81501146 0.60272901 0.65868068 0.74229213 0.36277245 0.59405042 0.51859058 0.11160252 0.58955392 0.21219962 0.33364540 0.17771422 0.54137754 0.08340059 0.17672172 0.21598473 0.36155780 0.58865779 0.04628658 0.11916483 0.59796822 0.74686435 0.33346588 0.17669530 0.04110825 0.08366366 0.17822629 0.71476539 0.84758162 0.59518030 0.52146156 0.61378797 0.58932517 0.21073262 0.83354979 0.17794278 0.54165022 0.58364032 0.17672287 0.21588616 0.86223924 0.58926053 0.04444608 0.59186473 0.59476934 0.74230079 0.83365444 0.17674668 0.04108087 0.58354669 0.17813455 0.71488140 0.01195341 0.59328600 0.15186423 0.93283714 0.17465616 0.60181720 0.18245907 0.17323629 0.15586153 0.26171848 0.59332819 0.10605210 0.02665246 0.62229638 0.73608876 0.93259641 0.17331902 0.10134662 0.18304649 0.17480211 0.65474432 0.94261231 0.62100229 0.52065268 0.51300854 0.59332923 0.15122731 0.43281345 0.17441079 0.60160989 0.68260234 0.17325273 0.15566892 0.76237184 0.59342678 0.10458962 0.43250595 0.17323264 0.10126269 0.68291773 0.17479379 0.65480224 0.45633285 0.72370581 0.63944559 0.46399210 0.68252718 0.63604377 0.80535438 0.67357141 0.72136281 0.37839076 0.67937997 0.38966483 0.55875837 0.68099686 0.87658677 0.13132457 0.66962313 0.54628008 0.43274160 0.79248737 0.66053694 0.57063373 0.77880365 0.54682727 position of ions in cartesian coordinates (Angst): 6.49898990 7.77224684 0.68469852 6.50145021 9.75257207 4.81954291 0.75082364 7.77124722 2.09233451 0.75262186 9.70082254 3.44541464 6.55091414 13.70487196 4.72129393 0.79277375 13.60652982 3.33883052 6.50456082 11.60351308 0.70759386 6.47184290 5.80176287 4.79058076 0.76068666 11.60529503 2.09068063 0.72419322 5.78419459 3.40447126 2.58562902 16.65353533 5.67712802 6.50072237 7.78786424 6.11649568 6.50710749 9.70894946 10.17663103 0.75311039 7.79472562 7.51621559 0.76036198 9.76959609 8.80097418 6.49972203 13.59791081 10.28557801 0.75310464 13.71439233 8.92033045 6.51297996 11.74982355 6.09431138 6.47233993 5.78245088 10.21607920 0.75743966 11.75932214 7.50816481 0.72507018 5.80381835 8.83180976 2.66656937 7.77161419 0.68528352 2.67206404 9.74536094 4.81465075 4.58275810 7.77140728 2.09068280 4.58906445 9.70019293 3.44341875 2.71969902 13.67933682 4.70655472 4.64111690 13.61624293 3.33802184 2.68143256 11.60209887 0.71641983 2.64077154 5.79765268 4.78954299 4.59817572 11.61062037 2.09957596 4.55626431 5.78452206 3.40297962 2.66756940 7.78259766 6.11643738 2.67445386 9.70973660 10.18056225 4.58426658 7.79146335 7.51408098 4.59062396 9.76414842 8.80362822 2.67055027 13.59014098 10.29761766 4.57457506 13.67554650 8.92392701 2.67851078 11.73652324 6.10406437 2.63981634 5.78190460 10.21710484 4.59740021 11.75221536 7.50561372 4.55601641 5.80189609 8.83249109 4.61877268 16.68187864 8.04441281 2.77996156 15.04503975 5.62010095 0.85522127 14.93116049 2.29966245 2.55675806 4.50082588 5.86704916 0.63910706 4.47568963 2.34068268 2.77065358 14.90846492 0.50161970 0.91317201 15.14426273 8.09396315 2.55538239 4.47502051 0.44550079 0.64112299 4.51379467 7.74609837 6.49510271 15.07365531 5.65121451 4.70351859 14.92536712 2.28376419 6.38757540 4.50661443 5.87000426 4.47249414 4.47571875 2.33961445 6.60742552 14.92373003 0.48167372 4.53551861 15.06324726 8.04450666 6.38837734 4.47632177 0.44520407 4.47177664 4.51147124 7.74735560 0.09160018 15.02567989 1.64579215 7.14842429 4.42337684 6.52204947 1.39820210 4.38741693 1.68911192 2.00557488 15.02674841 1.14931418 0.20424047 15.76040258 7.97718528 7.14657955 4.38951216 1.09831967 1.40270356 4.42707320 7.09563443 7.22333239 15.72762820 5.64244846 3.93123574 15.02677474 1.63888968 3.31669275 4.41716255 6.51980280 5.23084999 4.38783329 1.68702456 5.84213165 15.02924532 1.13346491 3.31433635 4.38732449 1.09741010 5.23326686 4.42686248 7.09626212 3.49692426 18.32871809 6.92983811 3.55561786 17.28581987 6.89297171 6.17151115 17.05900424 7.81759633 2.89964623 17.20611300 4.22289908 4.28182127 17.24706268 9.49979874 1.00635331 16.95900932 5.92017926 3.31614215 20.07069363 7.15841056 4.37282334 19.72413700 5.92610930 -------------------------------------------------------------------------------------------------------- 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 2344 Maximum index for augmentation-charges 4217 (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) : 0.2090673E+04 (-0.1160916E+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 = 22073.77190216 -Hartree energ DENC = -36254.11418932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84658732 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.01837960 eigenvalues EBANDS = -538.93707180 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2090.67296085 eV energy without entropy = 2090.65458124 energy(sigma->0) = 2090.66683431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.2232955E+04 (-0.2145849E+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 = 22073.77190216 -Hartree energ DENC = -36254.11418932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84658732 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = 0.00641582 eigenvalues EBANDS = -2771.87982062 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -142.28175176 eV energy without entropy = -142.28816758 energy(sigma->0) = -142.28389037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) :-0.3199082E+03 (-0.3159003E+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 = 22073.77190216 -Hartree energ DENC = -36254.11418932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84658732 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.02396281 eigenvalues EBANDS = -3091.75767104 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -462.18998081 eV energy without entropy = -462.16601800 energy(sigma->0) = -462.18199321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.1367046E+02 (-0.1352521E+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 = 22073.77190216 -Hartree energ DENC = -36254.11418932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84658732 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03061307 eigenvalues EBANDS = -3105.42148257 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -475.86044259 eV energy without entropy = -475.82982953 energy(sigma->0) = -475.85023824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2152 total energy-change (2. order) :-0.5358873E+00 (-0.5355084E+00) number of electron 325.9999892 magnetization augmentation part 12.3629707 magnetization Broyden mixing: rms(total) = 0.43489E+01 rms(broyden)= 0.43459E+01 rms(prec ) = 0.45534E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36254.11418932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.84658732 PAW double counting = 12718.18122056 -12039.97574188 entropy T*S EENTRO = -0.03084737 eigenvalues EBANDS = -3105.95713558 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -476.39632990 eV energy without entropy = -476.36548253 energy(sigma->0) = -476.38604745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.2031689E+02 (-0.1733006E+02) number of electron 325.9999904 magnetization augmentation part 7.8943408 magnetization Broyden mixing: rms(total) = 0.40815E+01 rms(broyden)= 0.40796E+01 rms(prec ) = 0.44790E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5457 0.5457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36642.01995088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 364.16613880 PAW double counting = 19977.85584919 -19309.47371043 entropy T*S EENTRO = 0.01877900 eigenvalues EBANDS = -2718.28032181 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -456.07943976 eV energy without entropy = -456.09821876 energy(sigma->0) = -456.08569943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 1776 total energy-change (2. order) : 0.3519411E+01 (-0.4253100E+01) number of electron 325.9999909 magnetization augmentation part 9.6279785 magnetization Broyden mixing: rms(total) = 0.22006E+01 rms(broyden)= 0.21982E+01 rms(prec ) = 0.23427E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7646 1.1641 0.3651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36681.47431192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 362.58333121 PAW double counting = 23649.43448086 -22979.00103701 entropy T*S EENTRO = -0.02177007 eigenvalues EBANDS = -2675.73449788 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -452.56002845 eV energy without entropy = -452.53825838 energy(sigma->0) = -452.55277176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1848 total energy-change (2. order) : 0.7027379E+01 (-0.9826481E+00) number of electron 325.9999910 magnetization augmentation part 9.6877936 magnetization Broyden mixing: rms(total) = 0.13313E+01 rms(broyden)= 0.13312E+01 rms(prec ) = 0.14797E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1183 0.4083 0.9416 2.0050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36728.42386937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 367.46726692 PAW double counting = 29160.49825287 -28491.03120456 entropy T*S EENTRO = 0.00446335 eigenvalues EBANDS = -2625.70133512 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.53264955 eV energy without entropy = -445.53711290 energy(sigma->0) = -445.53413733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3366754E+01 (-0.6783697E+01) number of electron 325.9999900 magnetization augmentation part 7.9380600 magnetization Broyden mixing: rms(total) = 0.24085E+01 rms(broyden)= 0.24048E+01 rms(prec ) = 0.27316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9103 1.8883 1.0128 0.3701 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36751.63043967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.07690643 PAW double counting = 34939.19683748 -34270.97042491 entropy T*S EENTRO = -0.03351353 eigenvalues EBANDS = -2611.19254606 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -448.89940390 eV energy without entropy = -448.86589037 energy(sigma->0) = -448.88823272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1868 total energy-change (2. order) : 0.3145793E+01 (-0.4379850E+01) number of electron 325.9999904 magnetization augmentation part 8.8831728 magnetization Broyden mixing: rms(total) = 0.10138E+01 rms(broyden)= 0.10081E+01 rms(prec ) = 0.10489E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7626 1.9150 1.0007 0.3537 0.2718 0.2718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36761.14107837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 372.96268363 PAW double counting = 34593.54660554 -33924.67271460 entropy T*S EENTRO = 0.00311055 eigenvalues EBANDS = -2598.10599417 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.75361105 eV energy without entropy = -445.75672160 energy(sigma->0) = -445.75464790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1839565E+00 (-0.3328567E-01) number of electron 325.9999904 magnetization augmentation part 8.9348722 magnetization Broyden mixing: rms(total) = 0.96020E+00 rms(broyden)= 0.95998E+00 rms(prec ) = 0.10004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8280 1.9113 0.9200 0.6678 0.6678 0.4005 0.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36760.96522936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.18030467 PAW double counting = 34661.52123446 -33992.61632763 entropy T*S EENTRO = 0.00314568 eigenvalues EBANDS = -2598.34655877 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.56965458 eV energy without entropy = -445.57280026 energy(sigma->0) = -445.57070314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.2341250E+00 (-0.1590158E-01) number of electron 325.9999905 magnetization augmentation part 8.8766194 magnetization Broyden mixing: rms(total) = 0.83635E+00 rms(broyden)= 0.83634E+00 rms(prec ) = 0.87888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1824 2.3524 2.3524 1.0815 1.0815 0.4498 0.4498 0.5097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36765.99501164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 373.78498624 PAW double counting = 34519.83296306 -33850.98815127 entropy T*S EENTRO = 0.00319346 eigenvalues EBANDS = -2593.62728578 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.33552956 eV energy without entropy = -445.33872302 energy(sigma->0) = -445.33659405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) :-0.3261527E-01 (-0.1059384E+00) number of electron 325.9999906 magnetization augmentation part 8.8833482 magnetization Broyden mixing: rms(total) = 0.53206E+00 rms(broyden)= 0.53196E+00 rms(prec ) = 0.58148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0872 2.3053 2.3053 0.8914 0.8914 0.7834 0.6166 0.4519 0.4519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36764.44170048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.58900666 PAW double counting = 34240.04722822 -33570.99742468 entropy T*S EENTRO = 0.05426264 eigenvalues EBANDS = -2597.27329355 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.36814483 eV energy without entropy = -445.42240748 energy(sigma->0) = -445.38623238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1960 total energy-change (2. order) : 0.3321026E+00 (-0.3461002E-01) number of electron 325.9999907 magnetization augmentation part 8.8281606 magnetization Broyden mixing: rms(total) = 0.47409E+00 rms(broyden)= 0.47384E+00 rms(prec ) = 0.53090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0078 2.2487 2.2487 0.9920 0.8728 0.8728 0.6236 0.4446 0.4446 0.3228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36766.85454077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.45153069 PAW double counting = 34457.42485213 -33788.27057127 entropy T*S EENTRO = 0.01994050 eigenvalues EBANDS = -2594.46102987 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -445.03604223 eV energy without entropy = -445.05598272 energy(sigma->0) = -445.04268906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1805085E+00 (-0.9127744E-02) number of electron 325.9999907 magnetization augmentation part 8.8681492 magnetization Broyden mixing: rms(total) = 0.40651E+00 rms(broyden)= 0.40649E+00 rms(prec ) = 0.46257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 2.2017 2.2017 1.0477 0.8532 0.8532 0.6191 0.4516 0.4516 0.3549 0.3549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36765.80482143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.14363654 PAW double counting = 34465.48061223 -33796.22119730 entropy T*S EENTRO = 0.00630249 eigenvalues EBANDS = -2595.11384263 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.85553375 eV energy without entropy = -444.86183623 energy(sigma->0) = -444.85763458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.8744035E-01 (-0.2572526E-02) number of electron 325.9999906 magnetization augmentation part 8.8967431 magnetization Broyden mixing: rms(total) = 0.38201E+00 rms(broyden)= 0.38201E+00 rms(prec ) = 0.43860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9583 2.4670 1.4433 1.4433 0.8642 0.8642 0.7290 0.7290 0.6592 0.4438 0.4438 0.4542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36766.22735428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 375.04019529 PAW double counting = 34486.11026884 -33816.81787730 entropy T*S EENTRO = 0.00380037 eigenvalues EBANDS = -2594.53090269 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.76809340 eV energy without entropy = -444.77189377 energy(sigma->0) = -444.76936019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2392 total energy-change (2. order) : 0.2278831E+00 (-0.2730826E-02) number of electron 325.9999906 magnetization augmentation part 8.9097981 magnetization Broyden mixing: rms(total) = 0.34367E+00 rms(broyden)= 0.34366E+00 rms(prec ) = 0.40106E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0257 2.3960 1.3656 1.3656 1.3970 1.3970 0.8619 0.8619 0.6236 0.4515 0.4515 0.5687 0.5687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36770.00134330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.91374430 PAW double counting = 34656.73267302 -33987.39167434 entropy T*S EENTRO = 0.02107184 eigenvalues EBANDS = -2590.46845819 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.54021029 eV energy without entropy = -444.56128213 energy(sigma->0) = -444.54723423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) : 0.1590436E+00 (-0.3902247E-02) number of electron 325.9999907 magnetization augmentation part 9.0527389 magnetization Broyden mixing: rms(total) = 0.25868E+00 rms(broyden)= 0.25711E+00 rms(prec ) = 0.26859E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0013 2.4425 1.7323 1.7323 1.2566 0.9844 0.9844 0.6375 0.6375 0.6991 0.4500 0.4500 0.5053 0.5053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36774.81573383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.82727926 PAW double counting = 34665.24654185 -33995.86782587 entropy T*S EENTRO = -0.02349290 eigenvalues EBANDS = -2585.40171155 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.38116668 eV energy without entropy = -444.35767379 energy(sigma->0) = -444.37333572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2000 total energy-change (2. order) : 0.8157616E-01 (-0.7411401E-02) number of electron 325.9999907 magnetization augmentation part 9.1165717 magnetization Broyden mixing: rms(total) = 0.18491E+00 rms(broyden)= 0.18426E+00 rms(prec ) = 0.18780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0607 2.4643 2.0939 2.0939 1.3605 0.8680 0.8680 0.8994 0.8994 0.6455 0.6455 0.4515 0.4515 0.5540 0.5540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36777.67198726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.65934117 PAW double counting = 34825.54849552 -34156.10023778 entropy T*S EENTRO = -0.01895210 eigenvalues EBANDS = -2582.37002644 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.29959053 eV energy without entropy = -444.28063842 energy(sigma->0) = -444.29327316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) : 0.2788316E-01 (-0.6855196E-02) number of electron 325.9999906 magnetization augmentation part 9.1822597 magnetization Broyden mixing: rms(total) = 0.10157E+00 rms(broyden)= 0.10118E+00 rms(prec ) = 0.10546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0523 2.4376 2.1424 2.1424 1.0176 1.0176 1.1660 1.0015 1.0015 0.6201 0.6201 0.6803 0.4504 0.4504 0.5181 0.5181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36779.50191025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.41724364 PAW double counting = 34941.17296460 -34271.61961131 entropy T*S EENTRO = -0.02591160 eigenvalues EBANDS = -2580.36825882 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27170737 eV energy without entropy = -444.24579578 energy(sigma->0) = -444.26307017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) : 0.2611793E-02 (-0.1920278E-02) number of electron 325.9999906 magnetization augmentation part 9.1631386 magnetization Broyden mixing: rms(total) = 0.30391E-01 rms(broyden)= 0.29574E-01 rms(prec ) = 0.32835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0588 2.2920 2.2920 2.4346 1.0642 1.0642 1.1159 1.0394 1.0394 0.6890 0.6890 0.6220 0.6220 0.4510 0.4510 0.5373 0.5373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36779.13104631 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.36623801 PAW double counting = 34935.80327393 -34266.23246879 entropy T*S EENTRO = -0.01856075 eigenvalues EBANDS = -2580.71030804 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26909558 eV energy without entropy = -444.25053483 energy(sigma->0) = -444.26290866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1904 total energy-change (2. order) :-0.7456976E-02 (-0.1013599E-02) number of electron 325.9999906 magnetization augmentation part 9.1404756 magnetization Broyden mixing: rms(total) = 0.10024E+00 rms(broyden)= 0.99932E-01 rms(prec ) = 0.10886E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0977 2.3903 2.3903 2.3987 2.0418 0.9264 0.9264 1.0879 0.9021 0.9021 0.7431 0.7431 0.6225 0.6225 0.4512 0.4512 0.5310 0.5310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36779.27543302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.32420289 PAW double counting = 34945.12049421 -34275.53114958 entropy T*S EENTRO = -0.02283718 eigenvalues EBANDS = -2580.54560624 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27655256 eV energy without entropy = -444.25371538 energy(sigma->0) = -444.26894016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.8764589E-02 (-0.5556518E-03) number of electron 325.9999906 magnetization augmentation part 9.1544562 magnetization Broyden mixing: rms(total) = 0.69032E-01 rms(broyden)= 0.68991E-01 rms(prec ) = 0.73196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0888 2.3496 2.3496 2.4832 1.7886 0.9794 0.9794 1.3137 0.9091 0.9091 0.6763 0.6763 0.7602 0.7269 0.7269 0.4511 0.4511 0.5339 0.5339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36781.88958867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.37788435 PAW double counting = 34929.95856230 -34260.36965597 entropy T*S EENTRO = -0.02002805 eigenvalues EBANDS = -2577.97873828 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.26778797 eV energy without entropy = -444.24775991 energy(sigma->0) = -444.26111195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1832 total energy-change (2. order) :-0.2246368E-02 (-0.2823768E-03) number of electron 325.9999906 magnetization augmentation part 9.1669737 magnetization Broyden mixing: rms(total) = 0.20209E-01 rms(broyden)= 0.19585E-01 rms(prec ) = 0.20219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0392 2.3446 2.3446 2.4905 1.7706 0.9818 0.9818 1.1974 0.9592 0.9592 0.7856 0.6639 0.6639 0.6807 0.6807 0.4512 0.4512 0.5355 0.5355 0.2669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36783.93529357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44238043 PAW double counting = 34941.34575890 -34271.77697415 entropy T*S EENTRO = -0.01949039 eigenvalues EBANDS = -2575.98019192 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27003433 eV energy without entropy = -444.25054394 energy(sigma->0) = -444.26353754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2792858E-02 (-0.3763869E-04) number of electron 325.9999906 magnetization augmentation part 9.1683896 magnetization Broyden mixing: rms(total) = 0.17905E-01 rms(broyden)= 0.17854E-01 rms(prec ) = 0.18460E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0815 2.3583 2.3583 2.4906 1.7644 1.0176 1.0176 0.9929 0.9929 1.0124 1.0124 0.8725 0.8725 0.9007 0.6647 0.6647 0.6704 0.4511 0.4511 0.5328 0.5328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36784.24549832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.44535451 PAW double counting = 34948.05745500 -34278.49016931 entropy T*S EENTRO = -0.01963968 eigenvalues EBANDS = -2575.67410577 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27282719 eV energy without entropy = -444.25318752 energy(sigma->0) = -444.26628063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 1896 total energy-change (2. order) :-0.1110434E-02 (-0.2911614E-04) number of electron 325.9999906 magnetization augmentation part 9.1654192 magnetization Broyden mixing: rms(total) = 0.12579E-01 rms(broyden)= 0.12577E-01 rms(prec ) = 0.13019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1269 2.3020 2.3020 2.5746 2.2193 1.6775 1.6775 0.9923 0.9923 0.9406 0.9406 0.8109 0.8109 0.7597 0.7597 0.6786 0.6786 0.4511 0.4511 0.5328 0.5328 0.5802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36785.26931303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.47836103 PAW double counting = 34955.28784951 -34285.73590133 entropy T*S EENTRO = -0.01945133 eigenvalues EBANDS = -2574.66925884 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27393763 eV energy without entropy = -444.25448630 energy(sigma->0) = -444.26745385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9689671E-03 (-0.2208031E-04) number of electron 325.9999906 magnetization augmentation part 9.1658363 magnetization Broyden mixing: rms(total) = 0.78049E-02 rms(broyden)= 0.77767E-02 rms(prec ) = 0.87031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 2.3282 2.3282 2.7488 2.5573 1.7191 1.7191 0.9885 0.9885 0.9970 0.9970 0.7729 0.7729 0.8989 0.7836 0.7836 0.6712 0.6712 0.4511 0.4511 0.6443 0.5326 0.5326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36786.52919032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.50472087 PAW double counting = 34963.03955497 -34293.49323925 entropy T*S EENTRO = -0.01979183 eigenvalues EBANDS = -2573.43073739 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27490659 eV energy without entropy = -444.25511476 energy(sigma->0) = -444.26830932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1976 total energy-change (2. order) :-0.6541170E-03 (-0.2907769E-04) number of electron 325.9999906 magnetization augmentation part 9.1680835 magnetization Broyden mixing: rms(total) = 0.14643E-01 rms(broyden)= 0.14604E-01 rms(prec ) = 0.16472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1459 2.3260 2.3260 2.6402 2.6402 1.6464 1.6464 0.9891 0.9891 1.1616 1.1616 0.7924 0.7924 0.8690 0.8690 0.7935 0.7935 0.6731 0.6731 0.4511 0.4511 0.5329 0.5329 0.6056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36787.38611860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.52903686 PAW double counting = 34964.26992473 -34294.72750502 entropy T*S EENTRO = -0.02058719 eigenvalues EBANDS = -2572.59408786 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27556071 eV energy without entropy = -444.25497352 energy(sigma->0) = -444.26869831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.8189292E-04 (-0.1098627E-04) number of electron 325.9999906 magnetization augmentation part 9.1661238 magnetization Broyden mixing: rms(total) = 0.11112E-01 rms(broyden)= 0.11112E-01 rms(prec ) = 0.12679E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1569 2.9994 2.3338 2.3338 2.4490 1.7996 1.7996 0.9895 0.9895 1.1870 1.1870 0.9719 0.9719 0.7431 0.7431 0.7828 0.7828 0.7868 0.6639 0.6639 0.4511 0.4511 0.5328 0.5328 0.6189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36787.67361722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53182624 PAW double counting = 34970.02388584 -34300.48040467 entropy T*S EENTRO = -0.02023437 eigenvalues EBANDS = -2572.31087478 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27564260 eV energy without entropy = -444.25540823 energy(sigma->0) = -444.26889781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1320 total energy-change (2. order) :-0.1205742E-04 (-0.1834440E-05) number of electron 325.9999906 magnetization augmentation part 9.1655875 magnetization Broyden mixing: rms(total) = 0.11218E-01 rms(broyden)= 0.11217E-01 rms(prec ) = 0.12526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2276 3.8879 2.3281 2.3281 2.5321 1.9345 1.9345 1.4022 1.4022 0.9890 0.9890 1.0484 1.0484 1.0765 0.7658 0.7658 0.8312 0.7503 0.7503 0.6699 0.6699 0.4511 0.4511 0.5328 0.5328 0.6177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36787.74905168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53635942 PAW double counting = 34967.65656826 -34298.11262398 entropy T*S EENTRO = -0.02014701 eigenvalues EBANDS = -2572.24053604 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27565466 eV energy without entropy = -444.25550765 energy(sigma->0) = -444.26893899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 1912 total energy-change (2. order) :-0.2538731E-03 (-0.6606974E-05) number of electron 325.9999906 magnetization augmentation part 9.1596265 magnetization Broyden mixing: rms(total) = 0.26754E-02 rms(broyden)= 0.23515E-02 rms(prec ) = 0.25130E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2294 4.2881 2.3381 2.3381 2.5403 2.1193 2.1193 0.9885 0.9885 1.2755 1.2755 1.0941 1.0941 1.0276 0.7687 0.7687 0.8687 0.7756 0.7756 0.6703 0.6703 0.4511 0.4511 0.5328 0.5328 0.6404 0.5709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36787.99724855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.54092564 PAW double counting = 34966.53379043 -34296.99007225 entropy T*S EENTRO = -0.01926523 eigenvalues EBANDS = -2571.99781494 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27590853 eV energy without entropy = -444.25664330 energy(sigma->0) = -444.26948679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1552 total energy-change (2. order) :-0.1398194E-03 (-0.2437443E-05) number of electron 325.9999906 magnetization augmentation part 9.1611078 magnetization Broyden mixing: rms(total) = 0.31047E-02 rms(broyden)= 0.31005E-02 rms(prec ) = 0.34196E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2435 4.5274 2.3383 2.3383 2.5899 2.1290 2.1290 1.5590 0.9885 0.9885 1.1651 1.1651 1.2190 0.8885 0.8885 0.7663 0.7663 0.8826 0.8826 0.6674 0.6674 0.4511 0.4511 0.7210 0.7210 0.5328 0.5328 0.6175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36788.06620493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53937321 PAW double counting = 34964.54898615 -34295.00438136 entropy T*S EENTRO = -0.01954481 eigenvalues EBANDS = -2571.92805298 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27604835 eV energy without entropy = -444.25650354 energy(sigma->0) = -444.26953342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.2564941E-04 (-0.8785235E-06) number of electron 325.9999906 magnetization augmentation part 9.1611166 magnetization Broyden mixing: rms(total) = 0.21733E-02 rms(broyden)= 0.21726E-02 rms(prec ) = 0.24071E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 4.7612 2.3339 2.3339 2.5658 2.2993 2.2993 1.6475 0.9886 0.9886 1.2978 1.2978 1.1978 1.1978 0.7661 0.7661 0.9088 0.9088 0.7881 0.7881 0.6691 0.6691 0.7911 0.4511 0.4511 0.5328 0.5328 0.6664 0.6065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36788.06166347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53583478 PAW double counting = 34963.22226802 -34293.67706988 entropy T*S EENTRO = -0.01950255 eigenvalues EBANDS = -2571.92971727 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27607400 eV energy without entropy = -444.25657145 energy(sigma->0) = -444.26957315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2357887E-04 (-0.8948066E-06) number of electron 325.9999906 magnetization augmentation part 9.1605528 magnetization Broyden mixing: rms(total) = 0.10324E-02 rms(broyden)= 0.10098E-02 rms(prec ) = 0.10434E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3331 5.7919 2.3299 2.3299 2.4709 2.4709 2.4591 2.4591 1.4851 1.4851 0.9886 0.9886 1.1005 1.1005 0.7682 0.7682 0.8948 0.8948 0.6686 0.6686 0.7826 0.7826 0.4511 0.4511 0.8516 0.7698 0.7698 0.5328 0.5328 0.6138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36788.06279773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53428892 PAW double counting = 34961.07383402 -34291.52911299 entropy T*S EENTRO = -0.01939491 eigenvalues EBANDS = -2571.92669126 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27609758 eV energy without entropy = -444.25670267 energy(sigma->0) = -444.26963261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2528132E-04 (-0.5641485E-06) number of electron 325.9999906 magnetization augmentation part 9.1605371 magnetization Broyden mixing: rms(total) = 0.47625E-03 rms(broyden)= 0.47074E-03 rms(prec ) = 0.50894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 6.1403 2.3318 2.3318 2.5011 2.5011 2.5551 2.5551 1.4932 1.4932 0.9885 0.9885 1.1312 1.1312 0.9264 0.9264 0.7665 0.7665 0.8511 0.8511 0.7807 0.7807 0.6690 0.6690 0.4511 0.4511 0.5328 0.5328 0.7014 0.7014 0.6134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36788.08551894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53390523 PAW double counting = 34959.32826081 -34289.78424140 entropy T*S EENTRO = -0.01938597 eigenvalues EBANDS = -2571.90291895 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27612286 eV energy without entropy = -444.25673689 energy(sigma->0) = -444.26966087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.7134648E-05 (-0.2724242E-06) number of electron 325.9999906 magnetization augmentation part 9.1605371 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 144.55665507 Ewald energy TEWEN = 22073.77190216 -Hartree energ DENC = -36788.09709359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 374.53407556 PAW double counting = 34959.24249172 -34289.69860810 entropy T*S EENTRO = -0.01937499 eigenvalues EBANDS = -2571.89139696 atomic energy EATOM = 15653.32521914 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -444.27613000 eV energy without entropy = -444.25675501 energy(sigma->0) = -444.26967167 -------------------------------------------------------------------------------------------------------- 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 -89.6046 2 -89.6499 3 -89.6061 4 -89.6212 5 -89.7439 6 -89.7648 7 -89.4963 8 -89.9535 9 -89.4987 10 -89.9457 11 -90.5275 12 -89.5828 13 -89.6222 14 -89.5876 15 -89.6634 16 -89.7432 17 -89.7574 18 -89.5837 19 -89.9423 20 -89.5912 21 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----------------------------------------------------------------------------------- 6.49899 7.77225 0.68470 0.000252 0.000139 0.010799 6.50145 9.75257 4.81954 -0.002771 0.006636 -0.009205 0.75082 7.77125 2.09233 -0.000168 -0.002698 -0.011245 0.75262 9.70082 3.44541 0.000575 -0.000584 0.004639 6.55091 13.70487 4.72129 -0.026758 -0.072578 -0.045847 0.79277 13.60653 3.33883 0.027737 0.029010 0.064981 6.50456 11.60351 0.70759 0.029813 0.023155 -0.021041 6.47184 5.80176 4.79058 0.000828 -0.004334 -0.003270 0.76069 11.60530 2.09068 0.014434 0.019246 0.004317 0.72419 5.78419 3.40447 -0.000343 -0.003124 0.002176 2.58563 16.65354 5.67713 0.041324 -0.200315 0.373463 6.50072 7.78786 6.11650 0.000546 -0.002961 0.008751 6.50711 9.70895 10.17663 0.000493 -0.012125 -0.008003 0.75311 7.79473 7.51622 0.001656 -0.005537 -0.019556 0.76036 9.76960 8.80097 0.001121 0.014519 0.029721 6.49972 13.59791 10.28558 0.103146 0.057480 -0.083730 0.75310 13.71439 8.92033 0.081029 -0.073659 -0.034938 6.51298 11.74982 6.09431 0.002924 0.016342 0.024422 6.47234 5.78245 10.21608 -0.001582 -0.001201 -0.001817 0.75744 11.75932 7.50816 0.003655 0.130720 0.041224 0.72507 5.80382 8.83181 0.000671 -0.012349 0.009727 2.66657 7.77161 0.68528 -0.000650 0.000314 0.009313 2.67206 9.74536 4.81465 -0.000947 0.039042 0.000459 4.58276 7.77141 2.09068 0.001451 -0.005841 -0.010341 4.58906 9.70019 3.44342 -0.003898 -0.015514 0.011044 2.71970 13.67934 4.70655 0.020801 -0.278061 -0.158605 4.64112 13.61624 3.33802 -0.031058 0.025438 0.061541 2.68143 11.60210 0.71642 -0.018980 0.002476 -0.016921 2.64077 5.79765 4.78954 0.000809 -0.001648 -0.002598 4.59818 11.61062 2.09958 0.002582 -0.000697 -0.025827 4.55626 5.78452 3.40298 0.003275 -0.000076 0.002789 2.66757 7.78260 6.11644 0.006982 0.009953 0.005240 2.67445 9.70974 10.18056 -0.001744 -0.003957 -0.007920 4.58427 7.79146 7.51408 0.002715 0.003267 -0.009553 4.59062 9.76415 8.80363 -0.003790 0.016782 0.010384 2.67055 13.59014 10.29762 -0.069187 0.036852 -0.028429 4.57458 13.67555 8.92393 -0.017452 -0.239144 0.099041 2.67851 11.73652 6.10406 -0.016857 0.086349 -0.003802 2.63982 5.78190 10.21710 0.005388 -0.003344 -0.002487 4.59740 11.75222 7.50561 -0.006581 0.017587 -0.004057 4.55602 5.80190 8.83249 0.001033 -0.005446 0.005302 4.61877 16.68188 8.04441 -0.044117 0.008331 -0.059908 2.77996 15.04504 5.62010 -0.190328 -0.289728 0.052144 0.85522 14.93116 2.29966 0.007264 0.021779 0.013069 2.55676 4.50083 5.86705 0.002204 -0.001756 -0.000643 0.63911 4.47569 2.34068 0.004087 -0.002555 0.002683 2.77065 14.90846 0.50162 0.021910 0.007722 0.003276 0.91317 15.14426 8.09396 1.151897 -1.172085 0.259918 2.55538 4.47502 0.44550 0.002988 -0.001789 -0.004135 0.64112 4.51379 7.74610 0.002699 -0.004620 0.001017 6.49510 15.07366 5.65121 -0.038198 -0.036001 0.005184 4.70352 14.92537 2.28376 0.020910 0.009179 -0.002383 6.38758 4.50661 5.87000 0.002058 -0.003048 -0.001242 4.47249 4.47572 2.33961 0.001522 -0.003444 0.003339 6.60743 14.92373 0.48167 -0.020150 0.020878 0.003666 4.53552 15.06325 8.04451 0.073014 -0.255836 0.058680 6.38838 4.47632 0.44520 0.003248 -0.002524 -0.003960 4.47178 4.51147 7.74736 0.003214 -0.002506 0.001349 0.09160 15.02568 1.64579 -0.015114 -0.015459 -0.003810 7.14842 4.42338 6.52205 0.001860 0.001826 -0.000709 1.39820 4.38742 1.68911 0.000827 0.002147 -0.001298 2.00557 15.02675 1.14931 0.002235 -0.008072 -0.001009 0.20424 15.76040 7.97719 -1.253662 1.005354 -0.135891 7.14658 4.38951 1.09832 0.001156 0.002701 -0.001366 1.40270 4.42707 7.09563 0.002657 -0.000815 -0.001970 7.22333 15.72763 5.64245 0.006370 0.049690 -0.030148 3.93124 15.02677 1.63889 -0.014974 -0.013456 0.019119 3.31669 4.41716 6.51980 0.003226 0.003806 -0.000542 5.23085 4.38783 1.68702 0.001216 0.004366 0.001064 5.84213 15.02925 1.13346 -0.023874 0.024685 0.033038 3.31434 4.38732 1.09741 0.001236 0.003872 -0.000310 5.23327 4.42686 7.09626 0.002114 0.000149 -0.000703 3.49692 18.32872 6.92984 0.020118 -0.113079 0.030604 3.55562 17.28582 6.89297 -0.157281 0.508743 0.008918 6.17151 17.05900 7.81760 -0.103526 0.028376 0.034951 2.89965 17.20611 4.22290 -0.067657 0.274697 -0.203974 4.28182 17.24706 9.49980 0.076733 0.010458 0.000201 1.00635 16.95901 5.92018 0.255888 -0.016516 -0.225615 3.31614 20.07069 7.15841 0.060374 0.029101 -0.073003 4.37282 19.72414 5.92611 0.043383 0.335315 -0.049742 ----------------------------------------------------------------------------------- total drift: -0.017823 -0.006073 -0.013134 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -444.2761299979 eV energy without entropy= -444.2567550064 energy(sigma->0) = -444.26967167 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.4 % volume of typ 2: 1.2 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.724 0.926 0.057 1.707 2 0.724 0.925 0.061 1.710 3 0.724 0.926 0.057 1.707 4 0.723 0.932 0.062 1.717 5 0.704 0.925 0.164 1.793 6 0.709 0.926 0.151 1.786 7 0.725 0.939 0.059 1.723 8 0.706 0.915 0.148 1.770 9 0.725 0.938 0.059 1.723 10 0.706 0.917 0.148 1.771 11 0.629 0.960 0.490 2.080 12 0.725 0.926 0.057 1.708 13 0.723 0.931 0.062 1.716 14 0.725 0.926 0.057 1.708 15 0.724 0.923 0.060 1.707 16 0.710 0.927 0.151 1.788 17 0.704 0.917 0.161 1.782 18 0.726 0.919 0.055 1.700 19 0.706 0.917 0.148 1.772 20 0.726 0.914 0.055 1.695 21 0.706 0.916 0.148 1.770 22 0.724 0.926 0.057 1.707 23 0.723 0.924 0.061 1.708 24 0.724 0.926 0.057 1.707 25 0.723 0.932 0.062 1.718 26 0.703 0.918 0.169 1.790 27 0.710 0.925 0.152 1.787 28 0.725 0.941 0.059 1.726 29 0.706 0.915 0.148 1.770 30 0.725 0.940 0.059 1.725 31 0.706 0.917 0.148 1.771 32 0.725 0.926 0.057 1.708 33 0.723 0.930 0.062 1.715 34 0.725 0.926 0.057 1.708 35 0.723 0.923 0.060 1.707 36 0.710 0.928 0.152 1.790 37 0.703 0.922 0.170 1.795 38 0.725 0.918 0.055 1.697 39 0.706 0.917 0.148 1.772 40 0.725 0.918 0.055 1.698 41 0.706 0.916 0.148 1.770 42 0.628 0.961 0.492 2.081 43 1.236 2.982 0.005 4.223 44 1.247 2.935 0.009 4.191 45 1.247 2.932 0.009 4.188 46 1.247 2.932 0.009 4.188 47 1.247 2.936 0.009 4.192 48 1.244 2.960 0.011 4.214 49 1.247 2.931 0.009 4.188 50 1.247 2.932 0.009 4.188 51 1.245 2.942 0.010 4.197 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 2.934 0.009 4.191 56 1.236 2.982 0.005 4.224 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 0.157 0.007 0.000 0.164 64 0.139 0.006 0.000 0.145 65 0.139 0.006 0.000 0.145 66 0.147 0.006 0.000 0.153 67 0.136 0.006 0.000 0.142 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 0.144 0.004 0.000 0.149 74 0.961 2.271 0.008 3.240 75 1.472 3.753 0.005 5.230 76 1.474 3.753 0.006 5.233 77 1.474 3.750 0.006 5.230 78 1.472 3.752 0.005 5.228 79 1.503 3.556 0.003 5.062 80 1.504 3.551 0.003 5.058 -------------------------------------------------- tot 61.83 110.43 5.02 177.29 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): 841.254 User time (sec): 839.266 System time (sec): 1.988 Elapsed time (sec): 841.349 Maximum memory used (kb): 1597876. Average memory used (kb): N/A Minor page faults: 185455 Major page faults: 0 Voluntary context switches: 8871