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 2024.09.12 20:59:39 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 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 0.99 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 Cl 06Sep2000 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 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 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07 0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07 1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06 1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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 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 Cl 06Sep2000 : energy of atom 3 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.743 0.152 0.952- 2 2.11 35 2.64 2 0.951 0.131 0.835- 1 2.11 3 0.789 0.921 0.202- 44 1.59 4 0.566 0.887 0.740- 21 2.39 5 0.003 0.239 0.433- 6 2.29 25 2.29 16 2.33 31 2.60 6 0.253 0.239 0.318- 22 1.17 5 2.29 24 2.29 8 2.33 31 2.42 7 0.003 0.312 0.064- 75 1.33 39 1.97 8 2.34 27 2.34 18 2.37 8 0.253 0.312 0.188- 22 1.77 6 2.33 7 2.34 26 2.34 10 2.37 9 0.003 0.388 0.438- 10 2.34 29 2.34 16 2.37 12 2.53 10 0.253 0.388 0.314- 9 2.34 28 2.34 8 2.37 11 0.353 0.033 0.766- 48 2.10 12 0.764 0.392 0.598- 30 1.42 36 2.25 38 2.34 9 2.53 28 2.65 13 0.998 0.742 0.444- 14 0.026 0.109 0.257- 53 1.57 59 1.90 31 2.44 15 0.253 0.239 0.818- 62 1.55 39 1.84 42 2.01 34 2.29 17 2.33 16 0.003 0.312 0.564- 5 2.33 17 2.34 36 2.34 9 2.37 17 0.253 0.312 0.688- 15 2.33 16 2.34 19 2.37 18 0.003 0.388 0.938- 45 0.58 38 2.34 19 2.34 7 2.37 19 0.253 0.388 0.814- 45 1.88 37 2.34 18 2.34 17 2.37 20 0.011 0.760 0.785- 21 0.430 0.819 0.621- 50 1.78 4 2.39 22 0.356 0.272 0.301- 6 1.17 8 1.77 24 2.01 23 0.763 0.205 0.174- 59 1.54 25 1.79 24 0.503 0.239 0.433- 22 2.01 6 2.29 25 2.29 25 0.753 0.239 0.318- 23 1.79 59 2.23 24 2.29 5 2.29 27 2.33 26 0.503 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37 40 2.47 27 0.753 0.312 0.188- 75 1.56 25 2.33 26 2.34 7 2.34 29 2.37 28 0.503 0.388 0.438- 30 1.50 29 2.34 10 2.34 12 2.65 29 0.753 0.388 0.314- 30 2.31 28 2.34 9 2.34 27 2.37 30 0.654 0.367 0.510- 12 1.42 28 1.50 29 2.31 36 2.50 31 0.195 0.154 0.416- 68 1.65 6 2.42 14 2.44 5 2.60 32 0.638 0.041 0.501- 33 0.977 0.006 0.341- 56 2.45 34 0.503 0.239 0.933- 62 1.35 35 2.29 15 2.29 26 2.33 35 0.753 0.239 0.818- 51 1.59 34 2.29 36 2.33 1 2.64 36 0.753 0.312 0.688- 12 2.25 35 2.33 16 2.34 38 2.37 30 2.50 37 0.503 0.388 0.938- 40 1.18 38 2.34 19 2.34 26 2.37 38 0.753 0.388 0.814- 40 1.44 37 2.34 18 2.34 12 2.34 36 2.37 39 0.164 0.273 0.954- 15 1.84 7 1.97 40 0.623 0.366 0.894- 37 1.18 38 1.44 26 2.47 41 0.031 0.606 0.731- 42 0.310 0.161 0.807- 15 2.01 43 0.916 0.694 0.056- 44 0.892 0.867 0.187- 3 1.59 45 0.037 0.380 0.895- 18 0.58 19 1.88 46 0.541 0.016 0.252- 47 0.983 0.794 0.185- 48 0.172 0.971 0.759- 11 2.10 49 0.475 0.615 0.530- 50 0.350 0.790 0.482- 21 1.78 51 0.836 0.257 0.946- 35 1.59 52 0.729 0.479 0.316- 53 0.868 0.094 0.342- 14 1.57 59 1.96 54 0.285 0.873 0.787- 55 0.276 0.635 0.231- 56 0.091 0.918 0.295- 33 2.45 57 0.277 0.026 0.186- 58 0.074 0.534 0.374- 59 0.846 0.161 0.250- 23 1.54 14 1.90 53 1.96 25 2.23 60 0.784 0.613 0.154- 61 0.961 0.982 0.047- 62 0.444 0.259 0.827- 34 1.35 15 1.55 63 0.141 0.633 0.817- 64 0.950 0.681 0.867- 65 0.229 0.984 0.504- 67 0.57 66 0.548 0.976 0.406- 67 0.260 0.975 0.461- 65 0.57 68 0.240 0.094 0.462- 31 1.65 69 0.842 0.666 0.956- 70 0.799 0.888 0.775- 71 0.932 0.042 0.939- 72 0.347 0.907 0.327- 73 0.659 0.963 0.682- 74 0.261 0.864 0.383- 75 0.834 0.324 0.059- 7 1.33 27 1.56 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- 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 . Analysis of constrained symmetry for selective dynamics: ===================================================================== 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 constrained configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== 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 overall 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) 0.742741640 0.151788840 0.951506940 0.951493680 0.130793190 0.834984340 0.789165600 0.921306900 0.201838930 0.565902220 0.886825060 0.740235760 0.002979500 0.238845770 0.433469840 0.252979500 0.238845770 0.318484440 0.002979500 0.311763130 0.064086980 0.252979500 0.311763130 0.187867300 0.002979500 0.388267260 0.437699430 0.252979500 0.388267260 0.314254850 0.353439250 0.032908090 0.765920670 0.764019180 0.391941300 0.598430580 0.998413790 0.742106930 0.444356180 0.025534450 0.109163300 0.257276700 0.252979500 0.238845770 0.818484440 0.002979500 0.311763130 0.564086980 0.252979500 0.311763130 0.687867300 0.002979500 0.388267260 0.937699430 0.252979500 0.388267260 0.814254850 0.010676290 0.760177670 0.785070630 0.429631350 0.818925360 0.621236250 0.355769040 0.272036680 0.300867430 0.762692270 0.204917980 0.173728230 0.502979500 0.238845770 0.433469840 0.752979500 0.238845770 0.318484440 0.502979500 0.311763130 0.064086980 0.752979500 0.311763130 0.187867300 0.502979500 0.388267260 0.437699430 0.752979500 0.388267260 0.314254850 0.654495960 0.367371260 0.509855430 0.195474410 0.154492710 0.415711130 0.638166200 0.041242160 0.500893250 0.976506370 0.006439120 0.341451710 0.502979500 0.238845770 0.933469840 0.752979500 0.238845770 0.818484440 0.752979500 0.311763130 0.687867300 0.502979500 0.388267260 0.937699430 0.752979500 0.388267260 0.814254850 0.164169050 0.273433280 0.954202570 0.622626040 0.366031610 0.894105440 0.030654540 0.605964360 0.730587570 0.309911090 0.161349890 0.807022890 0.916246430 0.694329260 0.056156010 0.892417680 0.867010110 0.187073600 0.037497250 0.379683950 0.894866480 0.540782220 0.016354120 0.252230590 0.982591440 0.793997970 0.185262730 0.171550040 0.970855990 0.759016200 0.475312850 0.614831020 0.529545730 0.349922100 0.790421070 0.482314770 0.836320490 0.257185370 0.945740730 0.729177970 0.478790260 0.316115300 0.867631440 0.094453220 0.342456370 0.284941430 0.872950940 0.787154640 0.275969790 0.635136020 0.231039210 0.091071690 0.918176370 0.295238880 0.277369880 0.026025180 0.186465990 0.074253830 0.534141500 0.374209720 0.846106850 0.160604870 0.250412790 0.784315110 0.612550120 0.154276690 0.961010550 0.981619790 0.046738060 0.443916730 0.259238310 0.826510640 0.141461910 0.633460070 0.817374800 0.950083490 0.681124850 0.867457740 0.229242630 0.984028370 0.503719480 0.547919550 0.975619460 0.406437430 0.260171660 0.975146200 0.460740940 0.239939130 0.093788420 0.461908540 0.842385040 0.666179000 0.955637200 0.798706680 0.888177150 0.774579890 0.931833000 0.042244900 0.938846150 0.347308930 0.907399200 0.327444330 0.659104840 0.962963320 0.682007710 0.261202640 0.864120930 0.382836320 0.834268570 0.324333290 0.058841510 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 3 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.043498497 0.000000000 0.000000000 0.333333333 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 0.043498497 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 0.333333 0.000000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.333333 0.000000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.043498 0.000000 0.000000 2.000000 0.000000 0.000000 0.046137 1.000000 0.043498 0.000000 0.046137 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225 number of dos NEDOS = 301 number of ions NIONS = 75 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 272160 max r-space proj IRMAX = 1476 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 = 40 15 4 16 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 = 2 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 = 605.4 eV augmentation charge cutoff NELM = 60; 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 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 35.45 1.00 Ionic Valenz ZVAL = 4.00 6.00 7.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.99 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 294.0000 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 = 0.11E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.04 189.25 Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858 Thomas-Fermi vector in A = 1.965472 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 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 78 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 0.167 0.04349850 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.04613712 0.167 0.04349850 0.00000000 0.04613712 0.333 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.167 0.33333333 0.00000000 0.00000000 0.333 0.00000000 0.00000000 0.50000000 0.167 0.33333333 0.00000000 0.50000000 0.333 position of ions in fractional coordinates (direct lattice) 0.74274164 0.15178884 0.95150694 0.95149368 0.13079319 0.83498434 0.78916560 0.92130690 0.20183893 0.56590222 0.88682506 0.74023576 0.00297950 0.23884577 0.43346984 0.25297950 0.23884577 0.31848444 0.00297950 0.31176313 0.06408698 0.25297950 0.31176313 0.18786730 0.00297950 0.38826726 0.43769943 0.25297950 0.38826726 0.31425485 0.35343925 0.03290809 0.76592067 0.76401918 0.39194130 0.59843058 0.99841379 0.74210693 0.44435618 0.02553445 0.10916330 0.25727670 0.25297950 0.23884577 0.81848444 0.00297950 0.31176313 0.56408698 0.25297950 0.31176313 0.68786730 0.00297950 0.38826726 0.93769943 0.25297950 0.38826726 0.81425485 0.01067629 0.76017767 0.78507063 0.42963135 0.81892536 0.62123625 0.35576904 0.27203668 0.30086743 0.76269227 0.20491798 0.17372823 0.50297950 0.23884577 0.43346984 0.75297950 0.23884577 0.31848444 0.50297950 0.31176313 0.06408698 0.75297950 0.31176313 0.18786730 0.50297950 0.38826726 0.43769943 0.75297950 0.38826726 0.31425485 0.65449596 0.36737126 0.50985543 0.19547441 0.15449271 0.41571113 0.63816620 0.04124216 0.50089325 0.97650637 0.00643912 0.34145171 0.50297950 0.23884577 0.93346984 0.75297950 0.23884577 0.81848444 0.75297950 0.31176313 0.68786730 0.50297950 0.38826726 0.93769943 0.75297950 0.38826726 0.81425485 0.16416905 0.27343328 0.95420257 0.62262604 0.36603161 0.89410544 0.03065454 0.60596436 0.73058757 0.30991109 0.16134989 0.80702289 0.91624643 0.69432926 0.05615601 0.89241768 0.86701011 0.18707360 0.03749725 0.37968395 0.89486648 0.54078222 0.01635412 0.25223059 0.98259144 0.79399797 0.18526273 0.17155004 0.97085599 0.75901620 0.47531285 0.61483102 0.52954573 0.34992210 0.79042107 0.48231477 0.83632049 0.25718537 0.94574073 0.72917797 0.47879026 0.31611530 0.86763144 0.09445322 0.34245637 0.28494143 0.87295094 0.78715464 0.27596979 0.63513602 0.23103921 0.09107169 0.91817637 0.29523888 0.27736988 0.02602518 0.18646599 0.07425383 0.53414150 0.37420972 0.84610685 0.16060487 0.25041279 0.78431511 0.61255012 0.15427669 0.96101055 0.98161979 0.04673806 0.44391673 0.25923831 0.82651064 0.14146191 0.63346007 0.81737480 0.95008349 0.68112485 0.86745774 0.22924263 0.98402837 0.50371948 0.54791955 0.97561946 0.40643743 0.26017166 0.97514620 0.46074094 0.23993913 0.09378842 0.46190854 0.84238504 0.66617900 0.95563720 0.79870668 0.88817715 0.77457989 0.93183300 0.04224490 0.93884615 0.34730893 0.90739920 0.32744433 0.65910484 0.96296332 0.68200771 0.26120264 0.86412093 0.38283632 0.83426857 0.32433329 0.05884151 position of ions in cartesian coordinates (Angst): 5.69170346 3.84423452 10.31172810 7.29139122 3.31249449 9.04894239 6.04745491 23.33320281 2.18738096 4.33656530 22.45990883 8.02212739 0.02283221 6.04905574 4.69762536 1.93860721 6.04905574 3.45149868 0.02283221 7.89577538 0.69452726 1.93860721 7.89577538 2.03596678 0.02283221 9.83333428 4.74346252 1.93860721 9.83333428 3.40566152 2.70844032 0.83343687 8.30048144 5.85475538 9.92638375 6.48534779 7.65094471 18.79474853 4.81560346 0.19567304 2.76469157 2.78817449 1.93860721 6.04905574 8.87012868 0.02283221 7.89577538 6.11315726 1.93860721 7.89577538 7.45459678 0.02283221 9.83333428 10.16209252 1.93860721 9.83333428 8.82429152 0.08181348 19.25241171 8.50801454 3.29230800 20.74026745 6.73249876 2.72629373 6.88965537 3.26057856 5.84458713 5.18979375 1.88273800 3.85438221 6.04905574 4.69762536 5.77015721 6.04905574 3.45149868 3.85438221 7.89577538 0.69452726 5.77015721 7.89577538 2.03596678 3.85438221 9.83333428 4.74346252 5.77015721 9.83333428 3.40566152 5.01546799 9.30411801 5.52543586 1.49793995 3.91271327 4.50516960 4.89033141 1.04450719 5.42831038 7.48306596 0.16307844 3.70040096 3.85438221 6.04905574 10.11625536 5.77015721 6.04905574 8.87012868 5.77015721 7.89577538 7.45459678 3.85438221 9.83333428 10.16209252 5.77015721 9.83333428 8.82429152 1.25804385 6.92502594 10.34094134 4.77124561 9.27018976 9.68965312 0.23490881 15.34677457 7.91756745 2.37487967 4.08637958 8.74591688 7.02128802 17.58472170 0.60857728 6.83868592 21.95807145 2.02736524 0.28734518 9.61595165 9.69790071 4.14406823 0.41418771 2.73348848 7.52969646 20.10895139 2.00774037 1.31460511 24.58809297 8.22565590 3.64236990 15.57133338 5.73882476 2.68148804 20.01836210 5.22697056 6.40880755 6.51352812 10.24923818 5.58776370 12.12593788 3.42582370 6.64874649 2.39214114 3.71128872 2.18353467 22.10853010 8.53059949 2.11478410 16.08558187 2.50383199 0.69789147 23.25391838 3.19958050 2.12551313 0.65911891 2.02078041 0.56901452 13.52777446 4.05540803 6.48380140 4.06751106 2.71378851 6.01028512 15.51356685 1.67193660 7.36431995 24.86069913 0.50651251 3.40177829 6.56552129 8.95711070 1.08403676 16.04313642 8.85810323 7.28058479 17.25030418 9.40086507 1.75670920 24.92169930 5.45893897 4.19876230 24.70873357 4.40466810 1.99372145 24.69674769 4.99316936 1.83867755 2.37530428 5.00582294 6.45528080 16.87178259 10.35648880 6.12056916 22.49415214 8.39432366 7.14072946 1.06990279 10.17451983 2.66146306 22.98097362 3.54859934 5.05078630 24.38820163 7.39109488 2.00162195 21.88489950 4.14889674 6.39308348 8.21412977 0.63768074 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281 k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176 k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178 maximum and minimum number of plane-waves per node : 38281 38169 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 530068. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7061. kBytes fftplans : 26165. kBytes grid : 93566. kBytes one-center: 460. kBytes wavefun : 372816. 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 294.0000000 magnetization 75.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1402 Maximum index for augmentation-charges 1515 (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 : 3600 total energy-change (2. order) : 0.1917763E+04 (-0.9765036E+04) number of electron 294.0000000 magnetization 75.0000000 augmentation part 294.0000000 magnetization 75.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -13689.58520297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 154.84834638 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.01195874 eigenvalues EBANDS = -510.33728568 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1917.76331700 eV energy without entropy = 1917.77527574 energy(sigma->0) = 1917.76730325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 4833 total energy-change (2. order) :-0.1678441E+04 (-0.1571429E+04) number of electron 294.0000000 magnetization 75.0000000 augmentation part 294.0000000 magnetization 75.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -13689.58520297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 154.84834638 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = 0.01203823 eigenvalues EBANDS = -2188.80261445 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 239.32198520 eV energy without entropy = 239.30994698 energy(sigma->0) = 239.31797246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 4473 total energy-change (2. order) :-0.2679337E+03 (-0.2557593E+03) number of electron 294.0000000 magnetization 75.0000000 augmentation part 294.0000000 magnetization 75.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -13689.58520297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 154.84834638 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.03992159 eigenvalues EBANDS = -2456.68440363 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -28.61176379 eV energy without entropy = -28.57184221 energy(sigma->0) = -28.59845660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 4851 total energy-change (2. order) :-0.1140243E+02 (-0.1129507E+02) number of electron 294.0000000 magnetization 75.0000000 augmentation part 294.0000000 magnetization 75.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -13689.58520297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 154.84834638 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.03562950 eigenvalues EBANDS = -2468.09112402 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.01419210 eV energy without entropy = -39.97856260 energy(sigma->0) = -40.00231560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 4887 total energy-change (2. order) :-0.3892894E+00 (-0.3888269E+00) number of electron 294.0000407 magnetization 69.6808652 augmentation part -2.1660785 magnetization 52.3994518 Broyden mixing: rms(total) = 0.28459E+03 rms(broyden)= 0.28459E+03 rms(prec ) = 0.28461E+03 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -13689.58520297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 154.84834638 PAW double counting = 10046.92708312 -9370.43527668 entropy T*S EENTRO = -0.03514228 eigenvalues EBANDS = -2468.48090068 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.40348153 eV energy without entropy = -40.36833925 energy(sigma->0) = -40.39176744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 4428 total energy-change (2. order) : 0.1112300E+02 (-0.5563462E+02) number of electron 293.9999994 magnetization 63.8906166 augmentation part -10.6087972 magnetization 41.7206592 Broyden mixing: rms(total) = 0.71759E+02 rms(broyden)= 0.71758E+02 rms(prec ) = 0.72258E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3179 1.3179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14235.41521448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 260.33955653 PAW double counting = 6029379.32599520 -6028717.08925140 entropy T*S EENTRO = 0.00307521 eigenvalues EBANDS = -2002.80225383 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -29.28048119 eV energy without entropy = -29.28355640 energy(sigma->0) = -29.28150626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 6417 total energy-change (2. order) :-0.1982363E+04 (-0.1670351E+04) number of electron 294.0000297 magnetization 62.9019135 augmentation part -1.6031897 magnetization 32.8336249 Broyden mixing: rms(total) = 0.56278E+02 rms(broyden)= 0.56276E+02 rms(prec ) = 0.62087E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7961 1.3714 0.2207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14600.93403356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 243.99265796 PAW double counting = 10391806.58955805-10391143.56705035 entropy T*S EENTRO = -0.00985352 eigenvalues EBANDS = -3604.07269408 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2011.64380392 eV energy without entropy = -2011.63395041 energy(sigma->0) = -2011.64051942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 5382 total energy-change (2. order) : 0.1779534E+04 (-0.3589174E+03) number of electron 294.0000404 magnetization 59.9540628 augmentation part -1.3763712 magnetization 38.1553307 Broyden mixing: rms(total) = 0.39282E+02 rms(broyden)= 0.39281E+02 rms(prec ) = 0.40817E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7953 1.5643 0.4108 0.4108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -13764.90651143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 231.63338001 PAW double counting = 11156229.89987664-11155564.75040178 entropy T*S EENTRO = -0.00390012 eigenvalues EBANDS = -2650.33975457 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -232.10969968 eV energy without entropy = -232.10579956 energy(sigma->0) = -232.10839964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 5328 total energy-change (2. order) : 0.2930230E+03 (-0.2422090E+03) number of electron 294.0000429 magnetization 58.5640493 augmentation part -0.9415761 magnetization 41.2231740 Broyden mixing: rms(total) = 0.23923E+02 rms(broyden)= 0.23923E+02 rms(prec ) = 0.24437E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6876 1.2959 0.5649 0.5649 0.3247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -13955.03428939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 232.91338835 PAW double counting = 12760021.75665680-12759360.78871996 entropy T*S EENTRO = -0.00461399 eigenvalues EBANDS = -2164.28668503 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 60.91334835 eV energy without entropy = 60.91796234 energy(sigma->0) = 60.91488635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 4797 total energy-change (2. order) :-0.6313326E+02 (-0.1056002E+03) number of electron 294.0000143 magnetization 56.5547293 augmentation part -7.8184881 magnetization 42.9301400 Broyden mixing: rms(total) = 0.23507E+02 rms(broyden)= 0.23506E+02 rms(prec ) = 0.25558E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6698 1.2811 0.9378 0.4314 0.4314 0.2673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -13923.21127477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 245.96636858 PAW double counting = 11190497.58910479-11189837.76568851 entropy T*S EENTRO = 0.03280742 eigenvalues EBANDS = -2271.18883967 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -2.21991058 eV energy without entropy = -2.25271800 energy(sigma->0) = -2.23084639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 4743 total energy-change (2. order) : 0.9501881E+02 (-0.4308806E+02) number of electron 294.0000181 magnetization 53.7442728 augmentation part -7.1952756 magnetization 32.9066145 Broyden mixing: rms(total) = 0.37004E+02 rms(broyden)= 0.37002E+02 rms(prec ) = 0.37182E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7245 1.9243 0.9340 0.5181 0.5181 0.3225 0.1299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14103.03579367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 245.42723205 PAW double counting = 11241978.15666985-11241319.02930228 entropy T*S EENTRO = 0.02708356 eigenvalues EBANDS = -1995.10460486 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 92.79889622 eV energy without entropy = 92.77181266 energy(sigma->0) = 92.78986837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4563 total energy-change (2. order) :-0.1793575E+02 (-0.1895262E+02) number of electron 294.0000323 magnetization 52.1559229 augmentation part -4.0709535 magnetization 29.4733463 Broyden mixing: rms(total) = 0.17175E+02 rms(broyden)= 0.17173E+02 rms(prec ) = 0.17685E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6876 2.0494 0.9533 0.5386 0.5386 0.3267 0.2031 0.2031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.80450446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 239.43240840 PAW double counting = 12284276.95384612-12283618.29763937 entropy T*S EENTRO = 0.01726745 eigenvalues EBANDS = -1970.79584462 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 74.86314510 eV energy without entropy = 74.84587765 energy(sigma->0) = 74.85738928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 4572 total energy-change (2. order) :-0.2627383E+02 (-0.5815892E+01) number of electron 294.0000221 magnetization 49.6510609 augmentation part -6.3087033 magnetization 24.4818310 Broyden mixing: rms(total) = 0.27329E+02 rms(broyden)= 0.27329E+02 rms(prec ) = 0.27674E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7123 2.4192 0.9916 0.5888 0.5888 0.3600 0.3600 0.2329 0.1574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14108.55000607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 236.05255201 PAW double counting = 12589488.37880365-12588830.51267396 entropy T*S EENTRO = -0.04013792 eigenvalues EBANDS = -2023.09683786 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 48.58931143 eV energy without entropy = 48.62944935 energy(sigma->0) = 48.60269073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4590 total energy-change (2. order) : 0.6973152E+01 (-0.7969952E+01) number of electron 294.0000155 magnetization 47.3486144 augmentation part -7.2121246 magnetization 27.7100532 Broyden mixing: rms(total) = 0.24286E+02 rms(broyden)= 0.24285E+02 rms(prec ) = 0.24570E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7322 2.7548 0.9907 0.6972 0.6972 0.3957 0.3957 0.2861 0.1860 0.1860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14123.71453261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 227.39153367 PAW double counting = 13316386.80670501-13315729.57703242 entropy T*S EENTRO = 0.01303062 eigenvalues EBANDS = -1991.71485267 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 55.56246317 eV energy without entropy = 55.54943255 energy(sigma->0) = 55.55811963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 4653 total energy-change (2. order) : 0.1651685E+02 (-0.6342755E+01) number of electron 294.0000297 magnetization 44.9127355 augmentation part -5.6456669 magnetization 24.5920034 Broyden mixing: rms(total) = 0.19011E+02 rms(broyden)= 0.19010E+02 rms(prec ) = 0.19193E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7270 3.0335 0.9491 0.7753 0.7753 0.4234 0.4234 0.3038 0.2104 0.2104 0.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14129.34807498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 223.16202028 PAW double counting = 14010255.60619923-14009598.94599707 entropy T*S EENTRO = -0.07070622 eigenvalues EBANDS = -1964.68173565 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 72.07931716 eV energy without entropy = 72.15002338 energy(sigma->0) = 72.10288590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 4338 total energy-change (2. order) :-0.2168632E+01 (-0.4308884E+01) number of electron 294.0000225 magnetization 42.6980040 augmentation part -5.8028821 magnetization 26.9972167 Broyden mixing: rms(total) = 0.13230E+02 rms(broyden)= 0.13229E+02 rms(prec ) = 0.13430E+02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7249 3.3344 0.8465 0.8465 0.8564 0.4566 0.4566 0.3168 0.2490 0.2490 0.1810 0.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14150.09145912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 217.91095650 PAW double counting = 14775689.03998045-14775033.01400139 entropy T*S EENTRO = 0.01833826 eigenvalues EBANDS = -1940.31074076 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 69.91068552 eV energy without entropy = 69.89234727 energy(sigma->0) = 69.90457277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4311 total energy-change (2. order) : 0.6904881E+01 (-0.8535067E+01) number of electron 294.0000284 magnetization 40.1439696 augmentation part -5.5450564 magnetization 23.2510818 Broyden mixing: rms(total) = 0.73944E+01 rms(broyden)= 0.73916E+01 rms(prec ) = 0.76317E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7431 3.6918 1.0488 1.0488 0.6432 0.6432 0.3697 0.3697 0.3445 0.2281 0.1816 0.1816 0.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14168.64886429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 217.34481490 PAW double counting = 15343322.96333491-15342667.29267496 entropy T*S EENTRO = -0.00410214 eigenvalues EBANDS = -1913.90455309 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 76.81556690 eV energy without entropy = 76.81966905 energy(sigma->0) = 76.81693428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 4239 total energy-change (2. order) : 0.2842939E+01 (-0.2124144E+01) number of electron 294.0000220 magnetization 39.7304871 augmentation part -6.6509285 magnetization 23.5911241 Broyden mixing: rms(total) = 0.49334E+01 rms(broyden)= 0.49307E+01 rms(prec ) = 0.52526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7067 3.6993 1.0813 1.0813 0.6104 0.6104 0.4062 0.3726 0.3726 0.2306 0.2080 0.2080 0.1754 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14166.01579560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 215.76043689 PAW double counting = 15787048.71810595-15786393.13396471 entropy T*S EENTRO = -0.05457218 eigenvalues EBANDS = -1911.97331596 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 79.65850598 eV energy without entropy = 79.71307817 energy(sigma->0) = 79.67669671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 4302 total energy-change (2. order) : 0.9471249E+00 (-0.1279233E+01) number of electron 294.0000215 magnetization 39.8644069 augmentation part -6.9786870 magnetization 22.0668228 Broyden mixing: rms(total) = 0.44215E+01 rms(broyden)= 0.44192E+01 rms(prec ) = 0.48273E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6866 3.4606 1.0510 1.0510 0.8642 0.5722 0.5722 0.4053 0.4053 0.3016 0.2155 0.2155 0.1932 0.1932 0.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14153.63130805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 213.28297336 PAW double counting = 15748098.98969816-15747443.14309829 entropy T*S EENTRO = -0.14049869 eigenvalues EBANDS = -1921.10974716 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 80.60563091 eV energy without entropy = 80.74612960 energy(sigma->0) = 80.65246381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4365 total energy-change (2. order) :-0.9406694E+01 (-0.4522080E+01) number of electron 294.0000331 magnetization 38.5847643 augmentation part -4.2085978 magnetization 23.7483742 Broyden mixing: rms(total) = 0.40648E+01 rms(broyden)= 0.40622E+01 rms(prec ) = 0.43889E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6821 3.1228 1.3299 1.3299 0.7332 0.7332 0.5384 0.5384 0.3660 0.3660 0.2395 0.2395 0.1949 0.1948 0.1948 0.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14135.04504605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.06867942 PAW double counting = 15317592.38254608-15316935.74935238 entropy T*S EENTRO = 0.02649255 eigenvalues EBANDS = -1943.84199420 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 71.19893700 eV energy without entropy = 71.17244445 energy(sigma->0) = 71.19010615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3969 total energy-change (2. order) : 0.1802286E+01 (-0.1074054E+01) number of electron 294.0000264 magnetization 38.4388492 augmentation part -5.3110518 magnetization 21.2999490 Broyden mixing: rms(total) = 0.50468E+01 rms(broyden)= 0.50452E+01 rms(prec ) = 0.51744E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6397 3.1306 1.3133 1.3133 0.7255 0.7255 0.5372 0.5372 0.3728 0.3728 0.2382 0.2382 0.1946 0.1936 0.1936 0.1108 0.0381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.20577122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.21080327 PAW double counting = 15265385.87573993-15264729.05259637 entropy T*S EENTRO = -0.07091653 eigenvalues EBANDS = -1939.11364764 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 73.00122302 eV energy without entropy = 73.07213955 energy(sigma->0) = 73.02486187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 4023 total energy-change (2. order) :-0.2564345E+00 (-0.1587520E+00) number of electron 294.0000261 magnetization 38.4276806 augmentation part -5.3432797 magnetization 20.4974984 Broyden mixing: rms(total) = 0.48339E+01 rms(broyden)= 0.48336E+01 rms(prec ) = 0.49431E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6158 3.1155 1.3300 1.3300 0.7301 0.7301 0.5141 0.5141 0.3918 0.3918 0.2378 0.2378 0.1921 0.1904 0.1904 0.1647 0.1080 0.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14139.36967546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.04010351 PAW double counting = 15270151.70572716-15269494.87322599 entropy T*S EENTRO = 0.00659651 eigenvalues EBANDS = -1938.12234873 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 72.74478857 eV energy without entropy = 72.73819206 energy(sigma->0) = 72.74258973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 4590 total energy-change (2. order) : 0.7970431E+00 (-0.1907357E+00) number of electron 294.0000265 magnetization 38.4466687 augmentation part -5.0803713 magnetization 20.5738570 Broyden mixing: rms(total) = 0.45691E+01 rms(broyden)= 0.45683E+01 rms(prec ) = 0.46730E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5828 3.0987 1.3286 1.3286 0.7299 0.7299 0.5080 0.5080 0.4015 0.4015 0.2377 0.2377 0.1935 0.1901 0.1901 0.1071 0.1026 0.0987 0.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14137.94704392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.63468871 PAW double counting = 15267694.16512209-15267037.31051656 entropy T*S EENTRO = -0.00199916 eigenvalues EBANDS = -1939.35603109 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 73.54183166 eV energy without entropy = 73.54383082 energy(sigma->0) = 73.54249804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3933 total energy-change (2. order) :-0.5904482E-01 (-0.9297519E-02) number of electron 294.0000265 magnetization 38.5124983 augmentation part -5.0693599 magnetization 20.5374245 Broyden mixing: rms(total) = 0.45771E+01 rms(broyden)= 0.45771E+01 rms(prec ) = 0.46830E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5588 3.0980 1.3292 1.3292 0.7296 0.7296 0.5075 0.5075 0.4013 0.4013 0.2378 0.2378 0.1929 0.1900 0.1900 0.1412 0.1412 0.1073 0.1073 0.0382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14137.35490658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 207.68507899 PAW double counting = 15265073.64069442-15264416.77193363 entropy T*S EENTRO = 0.00556255 eigenvalues EBANDS = -1940.07932048 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 73.48278684 eV energy without entropy = 73.47722429 energy(sigma->0) = 73.48093266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 3915 total energy-change (2. order) :-0.1001513E+01 (-0.2255594E-01) number of electron 294.0000270 magnetization 38.4857196 augmentation part -5.0005173 magnetization 20.7308268 Broyden mixing: rms(total) = 0.45225E+01 rms(broyden)= 0.45224E+01 rms(prec ) = 0.46345E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5708 3.0828 1.3443 1.3443 0.7274 0.7274 0.3807 0.4990 0.4990 0.4081 0.4081 0.2835 0.2835 0.2390 0.2390 0.1906 0.1906 0.1875 0.1875 0.1103 0.0832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14137.98603031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 206.86453973 PAW double counting = 15253752.23691082-15253095.39780918 entropy T*S EENTRO = -0.01149846 eigenvalues EBANDS = -1939.58245050 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 72.48127367 eV energy without entropy = 72.49277213 energy(sigma->0) = 72.48510649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 4374 total energy-change (2. order) : 0.2494959E+00 (-0.3221035E-01) number of electron 294.0000271 magnetization 38.5040662 augmentation part -4.9626261 magnetization 21.0684529 Broyden mixing: rms(total) = 0.44460E+01 rms(broyden)= 0.44460E+01 rms(prec ) = 0.45683E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5452 3.0822 1.3442 1.3442 0.7274 0.7274 0.3892 0.4994 0.4994 0.4078 0.4078 0.2884 0.2884 0.2390 0.2390 0.1904 0.1904 0.1875 0.1875 0.1104 0.0830 0.0166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.12214885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 206.95294366 PAW double counting = 15256684.36238391-15256027.50479372 entropy T*S EENTRO = 0.00868571 eigenvalues EBANDS = -1939.32391269 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 72.73076960 eV energy without entropy = 72.72208389 energy(sigma->0) = 72.72787436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3870 total energy-change (2. order) :-0.8502696E+00 (-0.1262265E-01) number of electron 294.0000273 magnetization 38.4910865 augmentation part -4.9391256 magnetization 20.9628045 Broyden mixing: rms(total) = 0.43400E+01 rms(broyden)= 0.43400E+01 rms(prec ) = 0.44641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5743 3.0697 1.3416 1.3416 0.7259 0.7259 0.5197 0.5197 0.4290 0.4290 0.4744 0.4744 0.4185 0.4185 0.2873 0.2398 0.2398 0.2186 0.1960 0.1960 0.1740 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.86844683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 206.42295955 PAW double counting = 15258644.94129553-15257988.08390072 entropy T*S EENTRO = -0.01413546 eigenvalues EBANDS = -1938.87488359 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 71.88050004 eV energy without entropy = 71.89463550 energy(sigma->0) = 71.88521186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 4086 total energy-change (2. order) :-0.5633095E+00 (-0.1184803E+00) number of electron 294.0000268 magnetization 38.6319208 augmentation part -5.0418901 magnetization 20.9989193 Broyden mixing: rms(total) = 0.44002E+01 rms(broyden)= 0.43993E+01 rms(prec ) = 0.45083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5730 3.0398 1.3480 1.3480 0.7240 0.7240 0.5606 0.5606 0.5736 0.4584 0.4584 0.3304 0.4338 0.4338 0.3695 0.3695 0.2389 0.2389 0.2099 0.1951 0.1951 0.1734 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.13760057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.99761294 PAW double counting = 15253843.70017711-15253186.84263717 entropy T*S EENTRO = 0.00185314 eigenvalues EBANDS = -1939.75982649 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 71.31719052 eV energy without entropy = 71.31533739 energy(sigma->0) = 71.31657281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 4284 total energy-change (2. order) :-0.1201623E+01 (-0.4842718E-01) number of electron 294.0000268 magnetization 38.7268410 augmentation part -5.0862583 magnetization 21.2378769 Broyden mixing: rms(total) = 0.45070E+01 rms(broyden)= 0.45068E+01 rms(prec ) = 0.46119E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5721 3.0333 1.3540 1.3540 0.6438 0.6438 0.7246 0.7246 0.4723 0.5785 0.4975 0.4975 0.4316 0.4316 0.3749 0.3749 0.2390 0.2390 0.2127 0.1953 0.1953 0.1776 0.1101 0.1418 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14136.10652850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.32505792 PAW double counting = 15245738.94749058-15245082.09568568 entropy T*S EENTRO = -0.01509074 eigenvalues EBANDS = -1942.29728802 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 70.11556715 eV energy without entropy = 70.13065789 energy(sigma->0) = 70.12059739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 4302 total energy-change (2. order) :-0.9690309E+00 (-0.1204051E+00) number of electron 294.0000284 magnetization 38.4958324 augmentation part -4.9540117 magnetization 21.4572056 Broyden mixing: rms(total) = 0.44036E+01 rms(broyden)= 0.44025E+01 rms(prec ) = 0.45156E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5750 3.0587 1.3663 1.3663 0.6669 0.6669 0.7382 0.7382 0.4641 0.5406 0.5406 0.4761 0.4761 0.4673 0.3380 0.3380 0.3455 0.3455 0.2385 0.2385 0.2082 0.1947 0.1947 0.1716 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14134.73924337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.75861211 PAW double counting = 15232021.65110651-15231364.76263554 entropy T*S EENTRO = -0.00805439 eigenvalues EBANDS = -1944.11086067 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 69.14653623 eV energy without entropy = 69.15459063 energy(sigma->0) = 69.14922103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 4041 total energy-change (2. order) : 0.4069051E+00 (-0.1978948E-01) number of electron 294.0000275 magnetization 38.4623774 augmentation part -5.0852453 magnetization 21.0434343 Broyden mixing: rms(total) = 0.43317E+01 rms(broyden)= 0.43316E+01 rms(prec ) = 0.44391E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5663 3.0740 1.3465 1.3465 0.7047 0.7047 0.7321 0.7321 0.4522 0.5623 0.5623 0.5944 0.4395 0.4395 0.3624 0.3624 0.3512 0.3512 0.2387 0.2387 0.2098 0.1949 0.1949 0.1757 0.1101 0.1592 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14137.92908247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.97066003 PAW double counting = 15247069.49303111-15246412.61226358 entropy T*S EENTRO = -0.00760738 eigenvalues EBANDS = -1940.71890792 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 69.55344137 eV energy without entropy = 69.56104875 energy(sigma->0) = 69.55597716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3987 total energy-change (2. order) : 0.4286155E-01 (-0.1311676E-01) number of electron 294.0000270 magnetization 38.3158858 augmentation part -5.0973895 magnetization 20.7019731 Broyden mixing: rms(total) = 0.43362E+01 rms(broyden)= 0.43361E+01 rms(prec ) = 0.44401E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5825 3.0782 1.3437 1.3437 0.6979 0.6979 0.7424 0.7424 0.7376 0.5922 0.5922 0.5247 0.4536 0.4514 0.4514 0.4306 0.4306 0.3673 0.3673 0.2384 0.2384 0.2439 0.1944 0.1944 0.2064 0.1707 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14137.54977080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.92557398 PAW double counting = 15249855.20406022-15249198.32423374 entropy T*S EENTRO = 0.01807846 eigenvalues EBANDS = -1941.03501678 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 69.59630292 eV energy without entropy = 69.57822446 energy(sigma->0) = 69.59027677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4257 total energy-change (2. order) : 0.4281806E+00 (-0.1826145E-01) number of electron 294.0000269 magnetization 38.3086897 augmentation part -5.1927045 magnetization 20.4019780 Broyden mixing: rms(total) = 0.43592E+01 rms(broyden)= 0.43590E+01 rms(prec ) = 0.44547E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5624 3.0645 1.3506 1.3506 0.6786 0.6786 0.7453 0.7453 0.7312 0.5877 0.5877 0.4911 0.4544 0.4531 0.4531 0.4315 0.4315 0.3677 0.3677 0.2384 0.2384 0.2447 0.2064 0.1945 0.1945 0.1707 0.1101 0.0957 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14137.49349146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.04508990 PAW double counting = 15256288.96564478-15255632.08896197 entropy T*S EENTRO = -0.03380344 eigenvalues EBANDS = -1940.72760586 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 70.02448351 eV energy without entropy = 70.05828696 energy(sigma->0) = 70.03575133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 4266 total energy-change (2. order) :-0.1114752E+01 (-0.4958748E-01) number of electron 294.0000283 magnetization 38.3084866 augmentation part -5.0833038 magnetization 20.5677696 Broyden mixing: rms(total) = 0.40873E+01 rms(broyden)= 0.40869E+01 rms(prec ) = 0.41984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5751 3.0666 1.3566 1.3566 0.6918 0.6918 0.7486 0.7486 0.7515 0.5468 0.5468 0.5107 0.5879 0.5879 0.4739 0.4739 0.4266 0.4266 0.3674 0.3674 0.2384 0.2384 0.2564 0.2564 0.1945 0.1945 0.2068 0.1708 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.87731124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.36669771 PAW double counting = 15269953.69993335-15269296.81106158 entropy T*S EENTRO = -0.04073296 eigenvalues EBANDS = -1939.78540542 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 68.90973144 eV energy without entropy = 68.95046439 energy(sigma->0) = 68.92330909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3852 total energy-change (2. order) : 0.1589312E+00 (-0.5697316E-02) number of electron 294.0000286 magnetization 38.1795583 augmentation part -5.0571509 magnetization 20.6707779 Broyden mixing: rms(total) = 0.40202E+01 rms(broyden)= 0.40202E+01 rms(prec ) = 0.41369E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5866 3.0737 1.3390 1.3390 0.8060 0.7632 0.7632 0.7409 0.7409 0.7502 0.5298 0.5298 0.6216 0.6216 0.5084 0.5084 0.4227 0.4227 0.3747 0.3747 0.3416 0.3416 0.2384 0.2384 0.2471 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.83930145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.49631593 PAW double counting = 15271776.84598615-15271119.96173497 entropy T*S EENTRO = -0.04031073 eigenvalues EBANDS = -1939.78990383 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 69.06866269 eV energy without entropy = 69.10897341 energy(sigma->0) = 69.08209959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 4302 total energy-change (2. order) : 0.7790553E+00 (-0.1105240E-01) number of electron 294.0000287 magnetization 38.3839759 augmentation part -5.0728528 magnetization 21.1131295 Broyden mixing: rms(total) = 0.40542E+01 rms(broyden)= 0.40542E+01 rms(prec ) = 0.41697E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5729 3.0683 1.3375 1.3375 0.7331 0.7331 0.7457 0.7457 0.7588 0.5855 0.5855 0.5410 0.6125 0.6125 0.5154 0.5154 0.3396 0.4105 0.4105 0.3791 0.3791 0.3648 0.3648 0.2384 0.2384 0.2479 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.97167181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.00055509 PAW double counting = 15276794.17827666-15276137.29956625 entropy T*S EENTRO = -0.03411906 eigenvalues EBANDS = -1939.38336822 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 69.84771798 eV energy without entropy = 69.88183704 energy(sigma->0) = 69.85909100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 4050 total energy-change (2. order) :-0.1017305E+01 (-0.3075408E-01) number of electron 294.0000280 magnetization 37.9500447 augmentation part -5.1068500 magnetization 20.2891924 Broyden mixing: rms(total) = 0.41406E+01 rms(broyden)= 0.41404E+01 rms(prec ) = 0.42590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6364 3.0655 1.3954 1.3511 1.3511 0.8838 0.8838 0.9184 0.9184 0.7472 0.7472 0.5188 0.5188 0.7537 0.5801 0.5801 0.5257 0.5257 0.4985 0.4156 0.4156 0.3740 0.3740 0.3364 0.2384 0.2384 0.2488 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14138.82299639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.28092011 PAW double counting = 15275383.30564180-15274726.42583150 entropy T*S EENTRO = -0.03100600 eigenvalues EBANDS = -1939.83392671 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 68.83041289 eV energy without entropy = 68.86141889 energy(sigma->0) = 68.84074822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 4455 total energy-change (2. order) : 0.4185450E-01 (-0.7910426E-01) number of electron 294.0000243 magnetization 37.2192878 augmentation part -5.4820093 magnetization 20.0935162 Broyden mixing: rms(total) = 0.43197E+01 rms(broyden)= 0.43179E+01 rms(prec ) = 0.44353E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6349 3.0125 1.5385 1.4920 1.2625 0.9008 0.9008 0.9810 0.9810 0.7641 0.7641 0.5190 0.5190 0.7681 0.5821 0.5821 0.5326 0.5326 0.5136 0.4136 0.4136 0.3732 0.3732 0.3407 0.2384 0.2384 0.2485 0.1945 0.1945 0.1101 0.1708 0.0844 0.2066 0.2044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14145.97875422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.87168388 PAW double counting = 15287164.97826662-15286508.14225175 entropy T*S EENTRO = -0.06324864 eigenvalues EBANDS = -1933.15104007 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 68.87226739 eV energy without entropy = 68.93551603 energy(sigma->0) = 68.89335027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 4086 total energy-change (2. order) :-0.2038079E+01 (-0.5645581E+00) number of electron 294.0000237 magnetization 36.6180334 augmentation part -5.5549848 magnetization 19.6847547 Broyden mixing: rms(total) = 0.44701E+01 rms(broyden)= 0.44688E+01 rms(prec ) = 0.45840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6390 2.9541 1.7252 1.6782 1.2521 0.9086 0.9086 0.9956 0.9956 0.7762 0.7762 0.5191 0.5191 0.5837 0.5837 0.6506 0.5317 0.5317 0.5344 0.4160 0.4160 0.3488 0.3488 0.3737 0.3737 0.3371 0.2384 0.2384 0.2489 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14148.71860224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 204.40207099 PAW double counting = 15256788.90617363-15256131.87444899 entropy T*S EENTRO = -0.02992614 eigenvalues EBANDS = -1932.20869021 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 66.83418860 eV energy without entropy = 66.86411474 energy(sigma->0) = 66.84416398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 3978 total energy-change (2. order) : 0.1338031E+01 (-0.2314163E+00) number of electron 294.0000244 magnetization 35.6770416 augmentation part -5.4862945 magnetization 20.2736763 Broyden mixing: rms(total) = 0.42880E+01 rms(broyden)= 0.42864E+01 rms(prec ) = 0.44170E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6543 2.4865 1.9924 2.1509 1.1537 1.1537 1.2478 0.9158 0.9158 0.5189 0.5189 0.7986 0.7986 0.6933 0.5909 0.5909 0.5458 0.5458 0.5502 0.4107 0.4107 0.4153 0.4153 0.3785 0.3785 0.3452 0.2384 0.2384 0.2914 0.2490 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14153.14901877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 205.80382264 PAW double counting = 15266779.13261156-15266122.07535345 entropy T*S EENTRO = -0.06434924 eigenvalues EBANDS = -1927.83310490 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 68.17221941 eV energy without entropy = 68.23656865 energy(sigma->0) = 68.19366916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 3933 total energy-change (2. order) : 0.8095409E+01 (-0.1649966E+01) number of electron 294.0000261 magnetization 34.8141932 augmentation part -5.2740593 magnetization 19.2432096 Broyden mixing: rms(total) = 0.46321E+01 rms(broyden)= 0.46312E+01 rms(prec ) = 0.47686E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6622 2.3144 2.3723 2.3723 1.2978 1.1699 1.1699 0.9151 0.9151 0.8256 0.8256 0.5188 0.5188 0.5941 0.5941 0.6506 0.5552 0.5552 0.4269 0.4269 0.4667 0.4667 0.4144 0.4144 0.3728 0.3728 0.3130 0.3130 0.2384 0.2384 0.2489 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14156.48096821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 210.98160590 PAW double counting = 15200940.61685467-15200283.17701809 entropy T*S EENTRO = -0.03636745 eigenvalues EBANDS = -1921.99408997 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 76.26762843 eV energy without entropy = 76.30399589 energy(sigma->0) = 76.27975092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3951 total energy-change (2. order) : 0.4640343E+01 (-0.4679769E+00) number of electron 294.0000250 magnetization 34.9684168 augmentation part -5.3588782 magnetization 19.9177387 Broyden mixing: rms(total) = 0.48757E+01 rms(broyden)= 0.48752E+01 rms(prec ) = 0.50459E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6449 2.2982 2.3684 2.3684 1.3009 1.1698 1.1698 0.9151 0.9151 0.8264 0.8264 0.5188 0.5188 0.5940 0.5940 0.6506 0.5559 0.5559 0.4268 0.4268 0.4738 0.4738 0.4150 0.4150 0.3722 0.3722 0.3150 0.3150 0.2384 0.2384 0.2489 0.1945 0.1945 0.2066 0.1708 0.1101 0.0238 0.0844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14161.25899050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 215.81966870 PAW double counting = 15195358.19570407-15194700.65392921 entropy T*S EENTRO = -0.05340545 eigenvalues EBANDS = -1917.49868777 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 80.90797141 eV energy without entropy = 80.96137686 energy(sigma->0) = 80.92577323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4095 total energy-change (2. order) :-0.2710053E+00 (-0.1269506E+00) number of electron 294.0000241 magnetization 35.0667879 augmentation part -5.3961581 magnetization 19.4588502 Broyden mixing: rms(total) = 0.48525E+01 rms(broyden)= 0.48522E+01 rms(prec ) = 0.50399E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6335 2.2863 2.3679 2.3679 1.1721 1.1721 1.2944 0.9150 0.9150 0.8253 0.8253 0.5188 0.5188 0.5952 0.5952 0.6515 0.5554 0.5554 0.4333 0.4333 0.1363 0.4645 0.4645 0.4142 0.4142 0.3735 0.3735 0.3110 0.3110 0.2384 0.2384 0.2489 0.1945 0.1945 0.2066 0.1708 0.1101 0.0844 0.1245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 117.93208328 Ewald energy TEWEN = 2723.32175367 -Hartree energ DENC = -14161.24697609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 215.17078960 PAW double counting = 15204496.88725925-15203839.35318610 entropy T*S EENTRO = -0.02044365 eigenvalues EBANDS = -1917.15808845 atomic energy EATOM = 12445.10377463 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 80.63696613 eV energy without entropy = 80.65740978 energy(sigma->0) = 80.64378068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) ---------------------------------------