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 2024.09.29 02:44:43 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 = 0.77 1.11 0.73 0.75 0.32 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 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 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 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 10.119 159.560 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 = 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 = 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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 5 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 0.358 0.547 0.414- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.354 0.435 0.559- 36 1.10 35 1.10 34 1.10 7 1.87 3 0.451 0.477 0.395- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.633 0.646 0.349- 52 1.10 53 1.11 13 1.86 12 1.88 5 0.601 0.552 0.501- 57 1.10 56 1.10 55 1.10 12 1.87 6 0.645 0.752 0.503- 60 1.10 59 1.10 58 1.10 13 1.87 7 0.335 0.520 0.525- 18 1.65 17 1.66 2 1.87 1 1.88 8 0.420 0.557 0.410- 20 1.66 19 1.69 1 1.86 3 1.87 9 0.229 0.523 0.559- 43 1.49 42 1.49 18 1.64 25 1.75 10 0.187 0.436 0.701- 45 1.49 44 1.49 27 1.73 25 1.76 11 0.210 0.377 0.518- 46 1.49 47 1.49 26 1.72 25 1.76 12 0.590 0.584 0.386- 22 1.64 21 1.67 5 1.87 4 1.88 13 0.627 0.734 0.386- 24 1.66 23 1.68 4 1.86 6 1.87 14 0.584 0.459 0.246- 64 1.49 63 1.49 22 1.64 28 1.73 15 0.553 0.324 0.313- 66 1.49 65 1.49 30 1.72 28 1.76 16 0.651 0.355 0.315- 68 1.49 67 1.49 29 1.72 28 1.75 17 0.348 0.577 0.601- 33 0.98 7 1.66 18 0.280 0.519 0.518- 9 1.64 7 1.65 19 0.433 0.592 0.509- 40 0.97 8 1.69 20 0.433 0.609 0.327- 41 0.97 8 1.66 21 0.539 0.619 0.381- 54 0.99 12 1.67 22 0.590 0.519 0.319- 12 1.64 14 1.64 23 0.572 0.749 0.374- 61 0.97 13 1.68 24 0.655 0.784 0.316- 62 0.97 13 1.66 25 0.210 0.445 0.593- 9 1.75 10 1.76 11 1.76 26 0.204 0.398 0.408- 48 1.02 49 1.02 11 1.72 27 0.137 0.476 0.721- 50 1.02 51 1.02 10 1.73 28 0.597 0.381 0.289- 14 1.73 16 1.75 15 1.76 29 0.692 0.401 0.263- 69 1.01 70 1.02 16 1.72 30 0.529 0.281 0.226- 72 1.02 71 1.02 15 1.72 31 0.348 0.511 0.362- 1 1.10 32 0.343 0.595 0.397- 1 1.10 33 0.378 0.595 0.591- 17 0.98 34 0.345 0.396 0.510- 2 1.10 35 0.338 0.421 0.623- 2 1.10 36 0.390 0.434 0.569- 2 1.10 37 0.487 0.487 0.392- 3 1.10 38 0.441 0.453 0.332- 3 1.10 39 0.445 0.442 0.450- 3 1.10 40 0.463 0.607 0.515- 19 0.97 41 0.465 0.612 0.315- 20 0.97 42 0.228 0.567 0.639- 9 1.49 43 0.201 0.551 0.487- 9 1.49 44 0.181 0.363 0.715- 10 1.49 45 0.219 0.466 0.767- 10 1.49 46 0.254 0.340 0.524- 11 1.49 47 0.173 0.332 0.545- 11 1.49 48 0.231 0.413 0.372- 26 1.02 49 0.176 0.422 0.386- 26 1.02 50 0.136 0.525 0.736- 27 1.02 51 0.109 0.462 0.687- 27 1.02 52 0.666 0.628 0.368- 4 1.10 53 0.632 0.647 0.275- 4 1.11 54 0.541 0.668 0.376- 21 0.99 55 0.633 0.525 0.504- 5 1.10 56 0.574 0.516 0.522- 5 1.10 57 0.601 0.592 0.551- 5 1.10 58 0.640 0.804 0.521- 6 1.10 59 0.681 0.740 0.512- 6 1.10 60 0.626 0.721 0.550- 6 1.10 61 0.562 0.795 0.371- 23 0.97 62 0.673 0.820 0.341- 24 0.97 63 0.536 0.457 0.218- 14 1.49 64 0.613 0.475 0.169- 14 1.49 65 0.573 0.273 0.374- 15 1.49 66 0.516 0.362 0.356- 15 1.49 67 0.660 0.361 0.412- 16 1.49 68 0.655 0.284 0.286- 16 1.49 69 0.705 0.442 0.294- 29 1.01 70 0.695 0.404 0.196- 29 1.02 71 0.507 0.304 0.185- 30 1.02 72 0.546 0.246 0.192- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 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 : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.358184050 0.546621500 0.413964690 0.353667380 0.434804130 0.559464350 0.451037520 0.477173040 0.395101350 0.632659140 0.645996890 0.348994920 0.600586200 0.551623060 0.501301780 0.645220070 0.751508770 0.502666200 0.334745240 0.520107780 0.524700630 0.419865890 0.557426090 0.409696020 0.229340720 0.522882750 0.558925900 0.187330460 0.436448480 0.700593700 0.210302840 0.377004760 0.518034730 0.589533030 0.583501340 0.386368660 0.627019960 0.734473280 0.385501360 0.584007250 0.458632710 0.246275720 0.552919350 0.324192290 0.312692030 0.651073520 0.355229000 0.314576540 0.347953020 0.576877900 0.600689510 0.279817970 0.518621520 0.517540290 0.432811250 0.592112230 0.508769740 0.433065680 0.608908340 0.326808510 0.539208840 0.618843440 0.380588810 0.590387930 0.518902640 0.319260760 0.572187310 0.749299190 0.374006690 0.654782190 0.783845580 0.315594420 0.209753870 0.444718450 0.593092660 0.204230210 0.398147030 0.407581400 0.136912330 0.475530320 0.720753430 0.596570770 0.380575400 0.289216040 0.692155220 0.401450030 0.263420670 0.529011330 0.281151750 0.225854880 0.348133920 0.510825760 0.361727860 0.342528130 0.594947660 0.396969340 0.377857060 0.595128920 0.591210750 0.344978420 0.396223950 0.510071690 0.337940470 0.420927470 0.623150320 0.390011390 0.433570030 0.569438210 0.487151070 0.486639090 0.392088920 0.441472750 0.452830410 0.332112710 0.444837300 0.441656080 0.449655260 0.463439140 0.607148180 0.514949170 0.464993380 0.612094870 0.315487970 0.227727030 0.567040410 0.639177840 0.200501050 0.550950700 0.487256350 0.180636170 0.363381080 0.714850970 0.218873380 0.465603240 0.766618070 0.253559600 0.340442210 0.523874930 0.172698350 0.332442910 0.544703390 0.231234850 0.412848720 0.371593230 0.176249840 0.421623600 0.385500590 0.136103760 0.525132830 0.735765670 0.108856000 0.461695850 0.687334540 0.666066450 0.627602270 0.367686660 0.631888430 0.646802720 0.275338020 0.541285880 0.667926260 0.375886670 0.632700600 0.525035700 0.504127430 0.574476050 0.516097570 0.521627830 0.601473210 0.592185780 0.550847470 0.639963110 0.804289010 0.520837870 0.680812300 0.740093460 0.512027490 0.626222290 0.720950130 0.550390940 0.561804280 0.795179930 0.371054140 0.672734990 0.819502310 0.340627300 0.536347620 0.456647530 0.217561270 0.613185090 0.474726080 0.168676040 0.572844360 0.273426570 0.373945310 0.516101520 0.361986540 0.356114380 0.660332740 0.361343810 0.412085490 0.654906310 0.283815210 0.286467720 0.705402250 0.442241670 0.293714430 0.695086330 0.404364860 0.196090980 0.506761890 0.304319460 0.184954370 0.546403020 0.245635730 0.191915710 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 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. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 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= -0.206E-25a.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 = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 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 = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 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 37 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 : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.35818405 0.54662150 0.41396469 0.35366738 0.43480413 0.55946435 0.45103752 0.47717304 0.39510135 0.63265914 0.64599689 0.34899492 0.60058620 0.55162306 0.50130178 0.64522007 0.75150877 0.50266620 0.33474524 0.52010778 0.52470063 0.41986589 0.55742609 0.40969602 0.22934072 0.52288275 0.55892590 0.18733046 0.43644848 0.70059370 0.21030284 0.37700476 0.51803473 0.58953303 0.58350134 0.38636866 0.62701996 0.73447328 0.38550136 0.58400725 0.45863271 0.24627572 0.55291935 0.32419229 0.31269203 0.65107352 0.35522900 0.31457654 0.34795302 0.57687790 0.60068951 0.27981797 0.51862152 0.51754029 0.43281125 0.59211223 0.50876974 0.43306568 0.60890834 0.32680851 0.53920884 0.61884344 0.38058881 0.59038793 0.51890264 0.31926076 0.57218731 0.74929919 0.37400669 0.65478219 0.78384558 0.31559442 0.20975387 0.44471845 0.59309266 0.20423021 0.39814703 0.40758140 0.13691233 0.47553032 0.72075343 0.59657077 0.38057540 0.28921604 0.69215522 0.40145003 0.26342067 0.52901133 0.28115175 0.22585488 0.34813392 0.51082576 0.36172786 0.34252813 0.59494766 0.39696934 0.37785706 0.59512892 0.59121075 0.34497842 0.39622395 0.51007169 0.33794047 0.42092747 0.62315032 0.39001139 0.43357003 0.56943821 0.48715107 0.48663909 0.39208892 0.44147275 0.45283041 0.33211271 0.44483730 0.44165608 0.44965526 0.46343914 0.60714818 0.51494917 0.46499338 0.61209487 0.31548797 0.22772703 0.56704041 0.63917784 0.20050105 0.55095070 0.48725635 0.18063617 0.36338108 0.71485097 0.21887338 0.46560324 0.76661807 0.25355960 0.34044221 0.52387493 0.17269835 0.33244291 0.54470339 0.23123485 0.41284872 0.37159323 0.17624984 0.42162360 0.38550059 0.13610376 0.52513283 0.73576567 0.10885600 0.46169585 0.68733454 0.66606645 0.62760227 0.36768666 0.63188843 0.64680272 0.27533802 0.54128588 0.66792626 0.37588667 0.63270060 0.52503570 0.50412743 0.57447605 0.51609757 0.52162783 0.60147321 0.59218578 0.55084747 0.63996311 0.80428901 0.52083787 0.68081230 0.74009346 0.51202749 0.62622229 0.72095013 0.55039094 0.56180428 0.79517993 0.37105414 0.67273499 0.81950231 0.34062730 0.53634762 0.45664753 0.21756127 0.61318509 0.47472608 0.16867604 0.57284436 0.27342657 0.37394531 0.51610152 0.36198654 0.35611438 0.66033274 0.36134381 0.41208549 0.65490631 0.28381521 0.28646772 0.70540225 0.44224167 0.29371443 0.69508633 0.40436486 0.19609098 0.50676189 0.30431946 0.18495437 0.54640302 0.24563573 0.19191571 position of ions in cartesian coordinates (Angst): 10.74552150 10.93243000 6.20947035 10.61002140 8.69608260 8.39196525 13.53112560 9.54346080 5.92652025 18.97977420 12.91993780 5.23492380 18.01758600 11.03246120 7.51952670 19.35660210 15.03017540 7.53999300 10.04235720 10.40215560 7.87050945 12.59597670 11.14852180 6.14544030 6.88022160 10.45765500 8.38388850 5.61991380 8.72896960 10.50890550 6.30908520 7.54009520 7.77052095 17.68599090 11.67002680 5.79552990 18.81059880 14.68946560 5.78252040 17.52021750 9.17265420 3.69413580 16.58758050 6.48384580 4.69038045 19.53220560 7.10458000 4.71864810 10.43859060 11.53755800 9.01034265 8.39453910 10.37243040 7.76310435 12.98433750 11.84224460 7.63154610 12.99197040 12.17816680 4.90212765 16.17626520 12.37686880 5.70883215 17.71163790 10.37805280 4.78891140 17.16561930 14.98598380 5.61010035 19.64346570 15.67691160 4.73391630 6.29261610 8.89436900 8.89638990 6.12690630 7.96294060 6.11372100 4.10736990 9.51060640 10.81130145 17.89712310 7.61150800 4.33824060 20.76465660 8.02900060 3.95131005 15.87033990 5.62303500 3.38782320 10.44401760 10.21651520 5.42591790 10.27584390 11.89895320 5.95454010 11.33571180 11.90257840 8.86816125 10.34935260 7.92447900 7.65107535 10.13821410 8.41854940 9.34725480 11.70034170 8.67140060 8.54157315 14.61453210 9.73278180 5.88133380 13.24418250 9.05660820 4.98169065 13.34511900 8.83312160 6.74482890 13.90317420 12.14296360 7.72423755 13.94980140 12.24189740 4.73231955 6.83181090 11.34080820 9.58766760 6.01503150 11.01901400 7.30884525 5.41908510 7.26762160 10.72276455 6.56620140 9.31206480 11.49927105 7.60678800 6.80884420 7.85812395 5.18095050 6.64885820 8.17055085 6.93704550 8.25697440 5.57389845 5.28749520 8.43247200 5.78250885 4.08311280 10.50265660 11.03648505 3.26568000 9.23391700 10.31001810 19.98199350 12.55204540 5.51529990 18.95665290 12.93605440 4.13007030 16.23857640 13.35852520 5.63830005 18.98101800 10.50071400 7.56191145 17.23428150 10.32195140 7.82441745 18.04419630 11.84371560 8.26271205 19.19889330 16.08578020 7.81256805 20.42436900 14.80186920 7.68041235 18.78666870 14.41900260 8.25586410 16.85412840 15.90359860 5.56581210 20.18204970 16.39004620 5.10940950 16.09042860 9.13295060 3.26341905 18.39555270 9.49452160 2.53014060 17.18533080 5.46853140 5.60917965 15.48304560 7.23973080 5.34171570 19.80998220 7.22687620 6.18128235 19.64718930 5.67630420 4.29701580 21.16206750 8.84483340 4.40571645 20.85258990 8.08729720 2.94136470 15.20285670 6.08638920 2.77431555 16.39209060 4.91271460 2.87873565 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 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 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 1508477. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7999. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2402 Maximum index for augmentation-charges 4247 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 322 total energy-change (2. order) : 0.1509443E+04 (-0.4351468E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -20920.54467592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.00158581 eigenvalues EBANDS = -1041.67560623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1509.44346041 eV energy without entropy = 1509.44504622 energy(sigma->0) = 1509.44398901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1256540E+04 (-0.1178791E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -20920.54467592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03923941 eigenvalues EBANDS = -2298.25594815 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 252.90394371 eV energy without entropy = 252.86470430 energy(sigma->0) = 252.89086391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.6080764E+03 (-0.6042251E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -20920.54467592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.01878569 eigenvalues EBANDS = -2906.31193188 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -355.17249374 eV energy without entropy = -355.19127943 energy(sigma->0) = -355.17875564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.7809036E+02 (-0.7776621E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -20920.54467592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03393616 eigenvalues EBANDS = -2984.41744667 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.26285806 eV energy without entropy = -433.29679422 energy(sigma->0) = -433.27417011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1840530E+01 (-0.1837509E+01) number of electron 184.0000020 magnetization augmentation part 8.2895473 magnetization Broyden mixing: rms(total) = 0.42606E+01 rms(broyden)= 0.42580E+01 rms(prec ) = 0.44203E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -20920.54467592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 423.78167323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03438804 eigenvalues EBANDS = -2986.25842882 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -435.10338833 eV energy without entropy = -435.13777636 energy(sigma->0) = -435.11485101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.4590495E+02 (-0.1491389E+02) number of electron 184.0000017 magnetization augmentation part 6.4041888 magnetization Broyden mixing: rms(total) = 0.20816E+01 rms(broyden)= 0.20808E+01 rms(prec ) = 0.21192E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21346.91848804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.11101197 PAW double counting = 10126.15507660 -9980.66353881 entropy T*S EENTRO = 0.04343130 eigenvalues EBANDS = -2534.20133510 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -389.19843353 eV energy without entropy = -389.24186483 energy(sigma->0) = -389.21291063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.3452389E+01 (-0.1256552E+01) number of electron 184.0000018 magnetization augmentation part 6.1087798 magnetization Broyden mixing: rms(total) = 0.10389E+01 rms(broyden)= 0.10387E+01 rms(prec ) = 0.10641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2881 1.2881 1.2881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21487.09349778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.31698988 PAW double counting = 15042.73815874 -14897.97755455 entropy T*S EENTRO = 0.05194051 eigenvalues EBANDS = -2398.05749023 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.74604487 eV energy without entropy = -385.79798539 energy(sigma->0) = -385.76335838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.1405068E+01 (-0.2987316E+00) number of electron 184.0000017 magnetization augmentation part 6.2043344 magnetization Broyden mixing: rms(total) = 0.42884E+00 rms(broyden)= 0.42878E+00 rms(prec ) = 0.44736E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.2701 1.0733 1.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21557.26476410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.26543786 PAW double counting = 17244.19761651 -17099.65502642 entropy T*S EENTRO = 0.02008106 eigenvalues EBANDS = -2330.17973027 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -384.34097680 eV energy without entropy = -384.36105787 energy(sigma->0) = -384.34767049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.5714541E+00 (-0.6695630E-01) number of electron 184.0000017 magnetization augmentation part 6.1760363 magnetization Broyden mixing: rms(total) = 0.95659E-01 rms(broyden)= 0.95573E-01 rms(prec ) = 0.11526E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.2868 1.0178 1.0178 1.2115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21638.84697357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.46523716 PAW double counting = 18924.02514480 -18779.78717772 entropy T*S EENTRO = 0.03010331 eigenvalues EBANDS = -2251.93126522 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76952270 eV energy without entropy = -383.79962601 energy(sigma->0) = -383.77955714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) : 0.4857003E-01 (-0.1984466E-01) number of electron 184.0000018 magnetization augmentation part 6.1645781 magnetization Broyden mixing: rms(total) = 0.94885E-01 rms(broyden)= 0.94668E-01 rms(prec ) = 0.11034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2034 2.2850 1.2555 0.9822 0.9822 0.5123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21660.33389373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.04459365 PAW double counting = 18998.92349483 -18854.64461153 entropy T*S EENTRO = 0.03156799 eigenvalues EBANDS = -2231.01751242 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.72095266 eV energy without entropy = -383.75252066 energy(sigma->0) = -383.73147533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1637700E-01 (-0.1423568E-01) number of electron 184.0000017 magnetization augmentation part 6.1625174 magnetization Broyden mixing: rms(total) = 0.63177E-01 rms(broyden)= 0.62924E-01 rms(prec ) = 0.78731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2329 2.1534 1.7506 1.1183 1.1183 0.8853 0.3718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21666.30192557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.15529012 PAW double counting = 19001.85326511 -18857.55098581 entropy T*S EENTRO = 0.03206963 eigenvalues EBANDS = -2225.16769769 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70457567 eV energy without entropy = -383.73664529 energy(sigma->0) = -383.71526554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.2539487E-01 (-0.1893645E-02) number of electron 184.0000017 magnetization augmentation part 6.1649561 magnetization Broyden mixing: rms(total) = 0.35614E-01 rms(broyden)= 0.35604E-01 rms(prec ) = 0.50430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.5789 2.5789 1.0769 1.0769 0.8903 0.8903 0.3984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21684.75890208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45869192 PAW double counting = 18982.03559965 -18837.66052213 entropy T*S EENTRO = 0.03220482 eigenvalues EBANDS = -2207.06166152 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67918080 eV energy without entropy = -383.71138562 energy(sigma->0) = -383.68991574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) : 0.1623216E-01 (-0.2742143E-02) number of electron 184.0000018 magnetization augmentation part 6.1615106 magnetization Broyden mixing: rms(total) = 0.25331E-01 rms(broyden)= 0.25242E-01 rms(prec ) = 0.34802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.6896 2.6896 1.0704 1.0704 1.0758 1.0758 0.7395 0.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21707.97662171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.86866630 PAW double counting = 18968.24005410 -18823.81407523 entropy T*S EENTRO = 0.03573491 eigenvalues EBANDS = -2184.29211555 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66294864 eV energy without entropy = -383.69868354 energy(sigma->0) = -383.67486027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) :-0.3170996E-02 (-0.2366834E-02) number of electron 184.0000017 magnetization augmentation part 6.1562133 magnetization Broyden mixing: rms(total) = 0.16864E-01 rms(broyden)= 0.16830E-01 rms(prec ) = 0.24223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 3.2135 2.5170 1.0393 1.0393 1.1164 1.1164 1.0011 0.8170 0.4071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21718.88785244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00121223 PAW double counting = 18949.70515539 -18805.27656218 entropy T*S EENTRO = 0.04081808 eigenvalues EBANDS = -2173.52429927 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.66611963 eV energy without entropy = -383.70693772 energy(sigma->0) = -383.67972566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6362874E-02 (-0.5078335E-03) number of electron 184.0000018 magnetization augmentation part 6.1577791 magnetization Broyden mixing: rms(total) = 0.25845E-01 rms(broyden)= 0.25798E-01 rms(prec ) = 0.30096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2804 3.1728 2.4992 1.2222 1.1541 1.1541 0.7571 0.7571 0.8397 0.8397 0.4077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21726.41964448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.06566364 PAW double counting = 18936.05921889 -18791.61617485 entropy T*S EENTRO = 0.04008931 eigenvalues EBANDS = -2166.07704357 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67248251 eV energy without entropy = -383.71257182 energy(sigma->0) = -383.68584561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.3132441E-02 (-0.2517858E-03) number of electron 184.0000017 magnetization augmentation part 6.1570584 magnetization Broyden mixing: rms(total) = 0.13697E-01 rms(broyden)= 0.13605E-01 rms(prec ) = 0.18526E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 3.5114 2.4699 1.5228 1.1504 1.1504 0.9357 0.9357 1.0250 0.4079 0.6033 0.6033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21728.80293783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.09567424 PAW double counting = 18938.14378185 -18793.70581687 entropy T*S EENTRO = 0.04188417 eigenvalues EBANDS = -2163.72360905 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.67561495 eV energy without entropy = -383.71749911 energy(sigma->0) = -383.68957634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 284 total energy-change (2. order) :-0.1034163E-01 (-0.3497567E-03) number of electron 184.0000018 magnetization augmentation part 6.1570382 magnetization Broyden mixing: rms(total) = 0.89464E-02 rms(broyden)= 0.89073E-02 rms(prec ) = 0.12045E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 4.8409 2.6184 2.3660 1.1785 1.0677 1.0677 0.9620 0.9620 0.7919 0.4088 0.5959 0.5959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21735.66507198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.13595680 PAW double counting = 18931.55481777 -18787.11194926 entropy T*S EENTRO = 0.04190834 eigenvalues EBANDS = -2156.91702678 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.68595658 eV energy without entropy = -383.72786491 energy(sigma->0) = -383.69992602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) :-0.1038001E-01 (-0.3012766E-03) number of electron 184.0000017 magnetization augmentation part 6.1571025 magnetization Broyden mixing: rms(total) = 0.91240E-02 rms(broyden)= 0.91109E-02 rms(prec ) = 0.10747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 5.4396 2.6738 2.3618 1.1203 1.1203 1.2703 1.0680 1.0680 0.7526 0.7526 0.4088 0.6193 0.6193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21742.47800046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16712201 PAW double counting = 18923.26266566 -18778.81685730 entropy T*S EENTRO = 0.04348823 eigenvalues EBANDS = -2150.15016327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.69633658 eV energy without entropy = -383.73982482 energy(sigma->0) = -383.71083266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5853123E-02 (-0.1418560E-03) number of electron 184.0000017 magnetization augmentation part 6.1570688 magnetization Broyden mixing: rms(total) = 0.45929E-02 rms(broyden)= 0.45795E-02 rms(prec ) = 0.57193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 5.7350 2.7743 2.3605 1.4047 1.1555 1.1555 1.0856 1.0856 0.7456 0.7456 0.4088 0.6866 0.6137 0.6137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21744.16873740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16804256 PAW double counting = 18923.75664321 -18779.31065030 entropy T*S EENTRO = 0.04478826 eigenvalues EBANDS = -2148.46768458 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70218971 eV energy without entropy = -383.74697797 energy(sigma->0) = -383.71711913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5508524E-02 (-0.4151354E-04) number of electron 184.0000017 magnetization augmentation part 6.1568865 magnetization Broyden mixing: rms(total) = 0.67772E-02 rms(broyden)= 0.67547E-02 rms(prec ) = 0.79306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 6.1596 3.0028 2.3822 1.9031 0.9652 0.9652 1.1020 1.1020 1.0623 1.0623 0.6225 0.6225 0.4088 0.6867 0.6003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21744.98634423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.16072466 PAW double counting = 18927.67518832 -18783.22871916 entropy T*S EENTRO = 0.04606368 eigenvalues EBANDS = -2147.65002003 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.70769823 eV energy without entropy = -383.75376191 energy(sigma->0) = -383.72305279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4126841E-02 (-0.3275098E-04) number of electron 184.0000017 magnetization augmentation part 6.1569055 magnetization Broyden mixing: rms(total) = 0.53014E-02 rms(broyden)= 0.52988E-02 rms(prec ) = 0.63800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4795 6.3642 3.0388 2.2598 2.0560 0.9846 0.9846 1.1154 1.1154 1.0701 1.0701 0.6790 0.6790 0.4088 0.6706 0.5879 0.5879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.72513831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15475146 PAW double counting = 18930.52029214 -18786.07275055 entropy T*S EENTRO = 0.04740109 eigenvalues EBANDS = -2146.91178944 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71182507 eV energy without entropy = -383.75922616 energy(sigma->0) = -383.72762543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 356 total energy-change (2. order) :-0.1005758E-02 (-0.1719888E-04) number of electron 184.0000017 magnetization augmentation part 6.1570655 magnetization Broyden mixing: rms(total) = 0.39278E-02 rms(broyden)= 0.39233E-02 rms(prec ) = 0.48941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 6.3644 3.0362 2.2604 2.0345 0.9807 0.9807 1.1199 1.1199 1.0866 1.0866 0.6780 0.6780 0.4088 0.6904 0.6070 0.6070 0.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.90146475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15204977 PAW double counting = 18930.09251771 -18785.64430378 entropy T*S EENTRO = 0.04818959 eigenvalues EBANDS = -2146.73522791 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71283083 eV energy without entropy = -383.76102042 energy(sigma->0) = -383.72889402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) : 0.3165592E-04 (-0.1705531E-05) number of electron 184.0000017 magnetization augmentation part 6.1570259 magnetization Broyden mixing: rms(total) = 0.40616E-02 rms(broyden)= 0.40614E-02 rms(prec ) = 0.50048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 6.3510 3.0266 2.1582 2.1582 1.0064 1.0064 1.1131 1.1131 1.0999 1.0999 0.6730 0.6730 0.4088 0.7242 0.6258 0.6258 0.5250 0.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.89831520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15214659 PAW double counting = 18930.04054961 -18785.59234957 entropy T*S EENTRO = 0.04814723 eigenvalues EBANDS = -2146.73838639 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71279917 eV energy without entropy = -383.76094640 energy(sigma->0) = -383.72884825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.4574883E-04 (-0.1168540E-06) number of electron 184.0000017 magnetization augmentation part 6.1570386 magnetization Broyden mixing: rms(total) = 0.41198E-02 rms(broyden)= 0.41198E-02 rms(prec ) = 0.50543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4502 6.5407 2.5805 2.9968 2.2660 2.0800 1.0800 1.0800 1.0795 1.0795 1.0182 1.0182 0.8044 0.8044 0.6448 0.6448 0.4088 0.6191 0.6191 0.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.88701622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15197266 PAW double counting = 18929.86409530 -18785.41575758 entropy T*S EENTRO = 0.04805652 eigenvalues EBANDS = -2146.74951263 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71275342 eV energy without entropy = -383.76080994 energy(sigma->0) = -383.72877226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 332 total energy-change (2. order) : 0.6538367E-03 (-0.1450336E-04) number of electron 184.0000017 magnetization augmentation part 6.1573260 magnetization Broyden mixing: rms(total) = 0.38584E-02 rms(broyden)= 0.38524E-02 rms(prec ) = 0.44736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 6.6795 3.5988 3.0752 2.2321 2.2321 1.0420 1.0420 0.8992 0.8992 1.0380 1.0380 1.0369 1.0369 0.6569 0.6569 0.7384 0.7384 0.4088 0.5989 0.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.81934053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15106636 PAW double counting = 18928.43376143 -18783.98377866 entropy T*S EENTRO = 0.04629432 eigenvalues EBANDS = -2146.81551106 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71209959 eV energy without entropy = -383.75839391 energy(sigma->0) = -383.72753103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) :-0.1844330E-03 (-0.2620580E-04) number of electron 184.0000017 magnetization augmentation part 6.1572149 magnetization Broyden mixing: rms(total) = 0.32539E-02 rms(broyden)= 0.32506E-02 rms(prec ) = 0.38627E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 6.6966 4.6824 3.1088 2.2072 2.2072 0.9982 0.9982 1.0884 1.0884 1.0862 1.0862 1.0069 1.0069 0.4088 0.6541 0.6541 0.7107 0.7107 0.6811 0.6179 0.1822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.86096841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15196812 PAW double counting = 18929.42831732 -18784.97854486 entropy T*S EENTRO = 0.04512145 eigenvalues EBANDS = -2146.77358619 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71228402 eV energy without entropy = -383.75740547 energy(sigma->0) = -383.72732450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) :-0.1230926E-03 (-0.1301508E-04) number of electron 184.0000017 magnetization augmentation part 6.1571508 magnetization Broyden mixing: rms(total) = 0.30694E-02 rms(broyden)= 0.30667E-02 rms(prec ) = 0.36910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5445 6.7552 5.7299 3.1495 2.2267 2.2267 1.0413 1.0413 1.1080 1.1080 1.0224 1.0224 1.0805 1.0805 0.7690 0.7690 0.6335 0.6335 0.4088 0.6880 0.6880 0.6139 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.82469158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15175638 PAW double counting = 18929.57293014 -18785.12294316 entropy T*S EENTRO = 0.04408160 eigenvalues EBANDS = -2146.80894904 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71240711 eV energy without entropy = -383.75648871 energy(sigma->0) = -383.72710098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.5892147E-03 (-0.3062571E-04) number of electron 184.0000017 magnetization augmentation part 6.1572246 magnetization Broyden mixing: rms(total) = 0.36042E-02 rms(broyden)= 0.36000E-02 rms(prec ) = 0.41117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 6.7521 5.5162 3.1467 2.2272 2.2272 1.0312 1.0312 1.1073 1.1073 1.0231 1.0231 1.0635 1.0956 0.7670 0.7670 0.4088 0.6338 0.6338 0.6903 0.6903 0.6154 0.1216 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.71983065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14919954 PAW double counting = 18928.91740503 -18784.46635826 entropy T*S EENTRO = 0.04227141 eigenvalues EBANDS = -2146.91109194 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71299633 eV energy without entropy = -383.75526774 energy(sigma->0) = -383.72708680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4280048E-04 (-0.1628187E-04) number of electron 184.0000017 magnetization augmentation part 6.1573394 magnetization Broyden mixing: rms(total) = 0.41074E-02 rms(broyden)= 0.41067E-02 rms(prec ) = 0.45940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 6.7780 5.0311 3.1568 2.3075 2.1390 0.9919 0.9919 1.1198 1.1198 1.0837 1.0837 1.0151 1.0151 0.7696 0.7696 0.6417 0.6417 0.4088 0.7147 0.6572 0.6204 0.6471 0.1821 0.2118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.74759024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14931018 PAW double counting = 18929.02008376 -18784.56915088 entropy T*S EENTRO = 0.04258436 eigenvalues EBANDS = -2146.88368486 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71303913 eV energy without entropy = -383.75562349 energy(sigma->0) = -383.72723391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) : 0.2744172E-04 (-0.2400523E-05) number of electron 184.0000017 magnetization augmentation part 6.1573200 magnetization Broyden mixing: rms(total) = 0.38630E-02 rms(broyden)= 0.38628E-02 rms(prec ) = 0.43525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4823 6.8757 3.5439 3.5439 3.2669 2.2780 2.2252 1.0045 1.0045 1.1669 1.1669 1.1083 1.1083 0.9208 0.9208 0.9423 0.9423 0.6503 0.6503 0.7797 0.7797 0.4088 0.6337 0.6337 0.3201 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.80419278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15000023 PAW double counting = 18929.44854833 -18784.99781477 entropy T*S EENTRO = 0.04296686 eigenvalues EBANDS = -2146.82792810 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71301169 eV energy without entropy = -383.75597855 energy(sigma->0) = -383.72733397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 348 total energy-change (2. order) :-0.4441774E-03 (-0.3811728E-04) number of electron 184.0000017 magnetization augmentation part 6.1572910 magnetization Broyden mixing: rms(total) = 0.39302E-02 rms(broyden)= 0.39273E-02 rms(prec ) = 0.43806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 6.9531 4.8305 4.8305 3.3041 2.2543 2.2543 1.0048 1.0048 1.1793 1.1793 1.0199 1.0199 1.1046 1.1046 0.9315 0.9315 0.6500 0.6500 0.8028 0.8028 0.4088 0.6864 0.6020 0.5344 0.3256 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.97988614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14956167 PAW double counting = 18930.67415012 -18786.22387901 entropy T*S EENTRO = 0.04466640 eigenvalues EBANDS = -2146.65347744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71345586 eV energy without entropy = -383.75812226 energy(sigma->0) = -383.72834466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.8830737E-04 (-0.8352564E-04) number of electron 184.0000017 magnetization augmentation part 6.1571308 magnetization Broyden mixing: rms(total) = 0.65238E-02 rms(broyden)= 0.65174E-02 rms(prec ) = 0.69728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 7.0626 7.0216 3.2938 1.6038 1.6038 2.2487 2.2487 1.0937 1.0937 1.2634 1.2634 1.0547 1.0547 1.1355 1.1355 0.6515 0.6515 0.8963 0.8963 0.8219 0.8219 0.4088 0.7733 0.6125 0.6125 0.3222 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21746.15411739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.15014108 PAW double counting = 18931.48720506 -18787.03739641 entropy T*S EENTRO = 0.04746915 eigenvalues EBANDS = -2146.48207759 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71336756 eV energy without entropy = -383.76083671 energy(sigma->0) = -383.72919061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 388 total energy-change (2. order) :-0.1150006E-02 (-0.2375351E-03) number of electron 184.0000017 magnetization augmentation part 6.1570779 magnetization Broyden mixing: rms(total) = 0.52044E-02 rms(broyden)= 0.51846E-02 rms(prec ) = 0.55255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7820 13.4336 7.2577 3.5898 2.3039 2.3039 1.7348 1.7348 1.3237 1.3237 1.1289 1.1289 1.0688 1.0688 1.1486 1.1486 0.9434 0.8652 0.8652 0.6500 0.6500 0.4088 0.7107 0.7107 0.7005 0.5938 0.5938 0.3228 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.81694053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14716456 PAW double counting = 18929.69558150 -18785.24484138 entropy T*S EENTRO = 0.04177282 eigenvalues EBANDS = -2146.81266307 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71451756 eV energy without entropy = -383.75629038 energy(sigma->0) = -383.72844183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.4167738E-02 (-0.1217819E-02) number of electron 184.0000017 magnetization augmentation part 6.1565742 magnetization Broyden mixing: rms(total) = 0.17754E-01 rms(broyden)= 0.17750E-01 rms(prec ) = 0.19076E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6833 12.3524 7.2800 3.6443 2.3614 2.3614 1.6541 1.6541 1.2637 1.2637 1.1140 1.1140 1.0589 1.0589 1.1339 1.1339 0.9607 0.8591 0.8591 0.6521 0.6521 0.4088 0.6887 0.6887 0.7171 0.6091 0.6091 0.1580 0.3215 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.28430897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14147317 PAW double counting = 18927.69420491 -18783.24233648 entropy T*S EENTRO = 0.03861562 eigenvalues EBANDS = -2147.34174209 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71868530 eV energy without entropy = -383.75730092 energy(sigma->0) = -383.73155717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 308 total energy-change (2. order) : 0.2660880E-03 (-0.3605539E-03) number of electron 184.0000017 magnetization augmentation part 6.1570056 magnetization Broyden mixing: rms(total) = 0.20875E-01 rms(broyden)= 0.20873E-01 rms(prec ) = 0.22057E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6379 12.5543 7.2759 3.6397 2.3552 2.3552 1.6806 1.6806 1.2430 1.2430 1.1277 1.1277 1.0603 1.0603 1.1331 1.1331 0.9586 0.8624 0.8624 0.6516 0.6516 0.6901 0.6901 0.7166 0.6098 0.6098 0.4088 0.1979 0.0520 0.3219 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.39856515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14216885 PAW double counting = 18928.16097472 -18783.70952043 entropy T*S EENTRO = 0.03888039 eigenvalues EBANDS = -2147.22776613 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71841921 eV energy without entropy = -383.75729960 energy(sigma->0) = -383.73137934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 324 total energy-change (2. order) :-0.5994611E-04 (-0.1264987E-04) number of electron 184.0000017 magnetization augmentation part 6.1569797 magnetization Broyden mixing: rms(total) = 0.20475E-01 rms(broyden)= 0.20474E-01 rms(prec ) = 0.21670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6146 13.1648 7.2981 3.6494 2.3497 2.3497 1.7424 1.7424 1.2144 1.2144 1.1636 1.1636 1.0601 1.0601 1.1466 1.1466 0.9332 0.8802 0.8802 0.6503 0.6503 0.7066 0.7066 0.6951 0.5973 0.5973 0.4088 0.1276 0.1276 0.3233 0.1213 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.38743733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14213638 PAW double counting = 18928.08269258 -18783.63120185 entropy T*S EENTRO = 0.03885165 eigenvalues EBANDS = -2147.23892914 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71847916 eV energy without entropy = -383.75733081 energy(sigma->0) = -383.73142971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 380 total energy-change (2. order) :-0.8807083E-03 (-0.2237668E-04) number of electron 184.0000017 magnetization augmentation part 6.1569187 magnetization Broyden mixing: rms(total) = 0.23504E-01 rms(broyden)= 0.23504E-01 rms(prec ) = 0.24872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 9.0512 7.3681 3.7105 1.6526 2.3589 2.3589 1.6096 1.6096 0.9937 0.9937 1.0847 1.0847 1.0634 1.0634 1.1540 1.1540 0.9241 0.8918 0.8918 0.7444 0.7444 0.6496 0.6496 0.6410 0.6410 0.4088 0.5120 0.5120 0.1667 0.1667 0.3164 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.29259227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14151824 PAW double counting = 18927.91239719 -18783.46062990 entropy T*S EENTRO = 0.03862306 eigenvalues EBANDS = -2147.33408473 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71935987 eV energy without entropy = -383.75798293 energy(sigma->0) = -383.73223422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) : 0.2084048E-02 (-0.3104282E-03) number of electron 184.0000017 magnetization augmentation part 6.1570698 magnetization Broyden mixing: rms(total) = 0.13456E-01 rms(broyden)= 0.13454E-01 rms(prec ) = 0.14205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 7.9864 7.4908 3.9123 2.5093 2.4555 2.4555 1.4718 1.4718 0.9616 0.9616 1.1272 1.1272 1.1945 1.1945 1.0726 1.0726 0.9303 0.9303 0.9402 0.7385 0.7385 0.6527 0.6527 0.6911 0.6184 0.6184 0.4088 0.4517 0.4517 0.1745 0.1745 0.3191 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.77018179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14464087 PAW double counting = 18929.31625126 -18784.86640830 entropy T*S EENTRO = 0.04002638 eigenvalues EBANDS = -2146.85701278 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71727582 eV energy without entropy = -383.75730219 energy(sigma->0) = -383.73061794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.3324636E-03 (-0.1911152E-03) number of electron 184.0000017 magnetization augmentation part 6.1567953 magnetization Broyden mixing: rms(total) = 0.90001E-02 rms(broyden)= 0.89984E-02 rms(prec ) = 0.94849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 7.6614 5.1367 5.1367 4.2206 2.5051 2.5051 1.2780 1.2780 1.4355 1.2673 1.2673 0.8957 0.8957 1.0406 1.0406 1.0794 1.0794 0.8369 0.8369 0.8304 0.8304 0.6339 0.6339 0.6457 0.6457 0.6299 0.6299 0.4088 0.5130 0.5130 0.1732 0.1732 0.3186 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21745.94229318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14478638 PAW double counting = 18929.84143416 -18785.39201576 entropy T*S EENTRO = 0.04074191 eigenvalues EBANDS = -2146.68567033 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71760828 eV energy without entropy = -383.75835019 energy(sigma->0) = -383.73118892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.2634131E-04 (-0.1524584E-03) number of electron 184.0000017 magnetization augmentation part 6.1569308 magnetization Broyden mixing: rms(total) = 0.47241E-02 rms(broyden)= 0.47171E-02 rms(prec ) = 0.50365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 7.8037 5.2640 5.2640 4.4188 2.5342 2.5342 1.3822 1.3822 0.8654 0.8654 1.2569 1.2569 1.2673 1.2673 0.8609 0.8609 0.9610 0.9610 0.9557 0.8820 0.8820 0.7103 0.7103 0.6541 0.6541 0.6984 0.6013 0.6013 0.4088 0.4438 0.4438 0.1732 0.1732 0.3187 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21746.27746999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14532631 PAW double counting = 18931.09909354 -18786.65021720 entropy T*S EENTRO = 0.04360191 eigenvalues EBANDS = -2146.35332506 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71758194 eV energy without entropy = -383.76118385 energy(sigma->0) = -383.73211591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 316 total energy-change (2. order) :-0.2910430E-03 (-0.9630191E-04) number of electron 184.0000017 magnetization augmentation part 6.1567870 magnetization Broyden mixing: rms(total) = 0.32458E-02 rms(broyden)= 0.32418E-02 rms(prec ) = 0.35330E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4515 8.0322 5.3783 5.3783 4.6660 2.6044 2.6044 1.4307 1.4307 1.4221 1.4221 0.8667 0.8667 0.9979 0.9979 1.0501 1.0501 1.0257 1.0257 1.0294 0.8355 0.7408 0.7408 0.7202 0.6468 0.6468 0.6304 0.6304 0.6030 0.6030 0.4088 0.1732 0.1732 0.4597 0.4597 0.3187 0.1821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21746.34841411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14480490 PAW double counting = 18930.92642119 -18786.47756986 entropy T*S EENTRO = 0.04417723 eigenvalues EBANDS = -2146.28270087 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71787298 eV energy without entropy = -383.76205022 energy(sigma->0) = -383.73259873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.7120485E-04 (-0.4849074E-04) number of electron 184.0000017 magnetization augmentation part 6.1567642 magnetization Broyden mixing: rms(total) = 0.44108E-02 rms(broyden)= 0.44005E-02 rms(prec ) = 0.47806E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 8.0719 5.4822 5.4822 4.7673 2.6310 2.6310 1.5329 1.5329 1.3490 1.3490 0.8668 0.8668 0.9489 0.9489 1.0398 1.0398 1.0628 1.0628 0.9449 0.8495 0.8495 0.7819 0.7001 0.7001 0.6481 0.6481 0.6171 0.6171 0.6092 0.4088 0.4760 0.4760 0.4921 0.1732 0.1732 0.1821 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21746.56890611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14628221 PAW double counting = 18930.56473106 -18786.11649927 entropy T*S EENTRO = 0.04700686 eigenvalues EBANDS = -2146.06596749 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71794419 eV energy without entropy = -383.76495105 energy(sigma->0) = -383.73361314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 364 total energy-change (2. order) : 0.2533120E-04 (-0.5135525E-04) number of electron 184.0000017 magnetization augmentation part 6.1566311 magnetization Broyden mixing: rms(total) = 0.60068E-02 rms(broyden)= 0.60023E-02 rms(prec ) = 0.64447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 8.0774 5.5166 5.5166 4.7682 2.6291 2.6291 1.5428 1.5428 1.3410 1.3410 0.8681 0.8681 0.9503 0.9503 1.0411 1.0411 1.0686 1.0686 0.9413 0.8600 0.8600 0.7909 0.6903 0.6903 0.6350 0.6350 0.6212 0.6212 0.6083 0.4088 0.4749 0.4749 0.4808 0.1732 0.1732 0.3188 0.1821 0.1872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21746.67714813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14737874 PAW double counting = 18930.27555948 -18785.82794219 entropy T*S EENTRO = 0.04886939 eigenvalues EBANDS = -2145.96004469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71791886 eV energy without entropy = -383.76678825 energy(sigma->0) = -383.73420865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 340 total energy-change (2. order) : 0.4657879E-04 (-0.1366577E-04) number of electron 184.0000017 magnetization augmentation part 6.1565699 magnetization Broyden mixing: rms(total) = 0.71432E-02 rms(broyden)= 0.71421E-02 rms(prec ) = 0.75969E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 8.0797 5.5012 5.5012 4.7700 2.6288 2.6288 1.5415 1.5415 1.3459 1.3459 0.8689 0.8689 0.9566 0.9566 1.0425 1.0425 1.0674 1.0674 0.9428 0.8505 0.8505 0.7905 0.6918 0.6918 0.6394 0.6394 0.6282 0.6282 0.6077 0.1072 0.4088 0.4707 0.4707 0.4943 0.1732 0.1732 0.3188 0.1821 0.2189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21746.71410254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14774995 PAW double counting = 18930.28237302 -18785.83491008 entropy T*S EENTRO = 0.04950824 eigenvalues EBANDS = -2145.92389941 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71787228 eV energy without entropy = -383.76738052 energy(sigma->0) = -383.73437503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 236 total energy-change (2. order) : 0.5014346E-05 (-0.6946526E-06) number of electron 184.0000017 magnetization augmentation part 6.1565699 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15402.03370295 -Hartree energ DENC = -21746.70788950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.14767962 PAW double counting = 18930.28940292 -18785.84190958 entropy T*S EENTRO = 0.04939531 eigenvalues EBANDS = -2145.92995457 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.71786726 eV energy without entropy = -383.76726257 energy(sigma->0) = -383.73433237 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.2697 2 -57.2806 3 -57.4114 4 -57.9305 5 -57.8438 6 -58.2588 7 -92.9282 8 -92.9903 9 -93.1802 10 -92.9842 11 -92.9558 12 -93.5428 13 -93.8229 14 -93.3709 15 -93.0123 16 -93.1069 17 -79.2086 18 -79.7316 19 -79.9277 20 -79.5659 21 -79.9991 22 -80.0827 23 -80.7721 24 -80.5113 25 -72.1566 26 -72.3503 27 -72.5149 28 -72.1369 29 -72.5611 30 -72.4254 31 -41.3706 32 -41.2880 33 -43.3152 34 -41.0963 35 -41.0618 36 -41.1205 37 -41.2361 38 -41.2169 39 -41.2176 40 -44.2570 41 -43.7909 42 -39.9497 43 -39.8666 44 -40.0059 45 -39.9940 46 -39.9229 47 -39.9724 48 -43.0500 49 -43.0691 50 -43.1813 51 -43.1945 52 -42.0256 53 -41.9502 54 -43.8845 55 -41.6340 56 -41.6015 57 -41.6779 58 -42.0736 59 -42.0437 60 -42.0201 61 -45.0817 62 -44.9331 63 -40.1338 64 -40.0899 65 -40.0815 66 -40.0564 67 -40.0465 68 -40.0405 69 -43.3417 70 -43.3099 71 -43.1136 72 -43.1305 E-fermi : -5.3607 XC(G=0): -1.0570 alpha+bet : -0.5867 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2953 2.00000 2 -24.7691 2.00000 3 -24.5096 2.00000 4 -24.4304 2.00000 5 -23.9996 2.00000 6 -23.9817 2.00000 7 -23.8290 2.00000 8 -23.4525 2.00000 9 -20.7670 2.00000 10 -20.6731 2.00000 11 -20.5490 2.00000 12 -20.4939 2.00000 13 -19.7870 2.00000 14 -19.7027 2.00000 15 -17.5419 2.00000 16 -17.0698 2.00000 17 -16.8300 2.00000 18 -16.6651 2.00000 19 -16.3492 2.00000 20 -16.0256 2.00000 21 -14.0874 2.00000 22 -13.6947 2.00000 23 -13.5448 2.00000 24 -12.9822 2.00000 25 -12.9215 2.00000 26 -12.8405 2.00000 27 -12.7849 2.00000 28 -12.5610 2.00000 29 -12.2571 2.00000 30 -11.9997 2.00000 31 -11.8037 2.00000 32 -11.7393 2.00000 33 -11.6196 2.00000 34 -11.5437 2.00000 35 -11.5043 2.00000 36 -11.4656 2.00000 37 -10.8604 2.00000 38 -10.5011 2.00000 39 -10.4903 2.00000 40 -10.3045 2.00000 41 -10.1000 2.00000 42 -9.9760 2.00000 43 -9.8445 2.00000 44 -9.7975 2.00000 45 -9.7470 2.00000 46 -9.7079 2.00000 47 -9.6453 2.00000 48 -9.6012 2.00000 49 -9.4448 2.00000 50 -9.4315 2.00000 51 -9.3798 2.00000 52 -9.2706 2.00000 53 -9.1704 2.00000 54 -9.0866 2.00000 55 -9.0492 2.00000 56 -8.9632 2.00000 57 -8.8366 2.00000 58 -8.7731 2.00000 59 -8.7571 2.00000 60 -8.5846 2.00000 61 -8.5623 2.00000 62 -8.4645 2.00000 63 -8.3450 2.00000 64 -8.2645 2.00000 65 -8.2367 2.00000 66 -8.1536 2.00000 67 -8.0962 2.00000 68 -7.9030 2.00000 69 -7.8182 2.00000 70 -7.6838 2.00000 71 -7.5722 2.00000 72 -7.5090 2.00000 73 -7.4891 2.00000 74 -7.4133 2.00000 75 -7.4048 2.00000 76 -7.2786 2.00000 77 -7.1340 2.00000 78 -7.1253 2.00000 79 -6.9825 2.00000 80 -6.9697 2.00000 81 -6.8022 2.00000 82 -6.6249 2.00000 83 -6.5264 2.00000 84 -6.3778 2.00000 85 -6.2961 2.00000 86 -6.2356 2.00000 87 -6.2162 2.00000 88 -5.7661 2.01464 89 -5.7200 2.02912 90 -5.5618 2.05136 91 -5.5376 2.01723 92 -5.4920 1.88764 93 -1.0321 -0.00000 94 -0.5753 -0.00000 95 -0.4581 -0.00000 96 -0.3758 -0.00000 97 -0.3367 -0.00000 98 -0.2109 -0.00000 99 -0.1186 -0.00000 100 0.0904 0.00000 101 0.1468 0.00000 102 0.1711 0.00000 103 0.2260 0.00000 104 0.2754 0.00000 105 0.3406 0.00000 106 0.3702 0.00000 107 0.4056 0.00000 108 0.4631 0.00000 109 0.4852 0.00000 110 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-0.008 -18.583 -0.007 0.005 0.006 -0.002 0.003 8.403 0.004 -0.007 -18.579 total augmentation occupancy for first ion, spin component: 1 7.250 -3.071 0.059 -0.174 -0.110 0.008 -0.027 -0.017 -3.071 1.326 -0.043 0.140 0.082 -0.004 0.015 0.009 0.059 -0.043 1.591 -0.001 0.000 0.139 0.005 -0.003 -0.174 0.140 -0.001 1.596 -0.006 0.005 0.129 0.003 -0.110 0.082 0.000 -0.006 1.595 -0.003 0.003 0.126 0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000 -0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001 -0.017 0.009 -0.003 0.003 0.126 -0.000 0.001 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4853.34864 5105.24086 5443.43174 2070.87905 920.06080 -2142.86205 Hartree 6622.15099 7176.63364 7948.32267 1796.22925 749.03257 -1964.27586 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0.001864 -0.003921 4.08311 10.50266 11.03649 0.005193 0.000196 0.000381 3.26568 9.23392 10.31002 0.007600 0.001621 0.006664 19.98199 12.55205 5.51530 -0.010708 -0.001144 -0.000077 18.95665 12.93605 4.13007 -0.006302 -0.000686 0.000533 16.23858 13.35853 5.63830 -0.008969 -0.021476 -0.001170 18.98102 10.50071 7.56191 -0.012653 0.007063 0.002085 17.23428 10.32195 7.82442 -0.007887 0.002961 0.003105 18.04420 11.84372 8.26271 -0.008647 0.003336 -0.001583 19.19889 16.08578 7.81257 -0.000143 -0.003096 0.001475 20.42437 14.80187 7.68041 -0.003841 -0.001964 0.000052 18.78667 14.41900 8.25586 -0.000195 -0.000657 0.000285 16.85413 15.90360 5.56581 -0.001129 -0.004400 0.000428 20.18205 16.39005 5.10941 -0.004015 -0.004769 -0.001706 16.09043 9.13295 3.26342 -0.005018 -0.003886 -0.000977 18.39555 9.49452 2.53014 -0.008644 0.000828 0.004156 17.18533 5.46853 5.60918 0.000561 0.004243 -0.007889 15.48305 7.23973 5.34172 0.006793 -0.006566 -0.004467 19.80998 7.22688 6.18128 0.003187 0.000780 0.005349 19.64719 5.67630 4.29702 0.001830 0.000185 0.002552 21.16207 8.84483 4.40572 0.004544 0.017722 0.002855 20.85259 8.08730 2.94136 0.000917 0.008299 -0.024332 15.20286 6.08639 2.77432 0.018557 -0.016411 0.023574 16.39209 4.91271 2.87874 -0.008217 0.014304 0.012318 ----------------------------------------------------------------------------------- total drift: 0.019329 0.090609 0.023657 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.7178672635 eV energy without entropy= -383.7672625701 energy(sigma->0) = -383.73433237 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.670 1.493 0.013 2.177 2 0.672 1.503 0.017 2.192 3 0.672 1.505 0.017 2.194 4 0.671 1.493 0.013 2.177 5 0.672 1.505 0.017 2.194 6 0.671 1.505 0.017 2.193 7 0.666 0.957 0.332 1.956 8 0.673 0.960 0.316 1.949 9 0.673 0.965 0.274 1.912 10 0.679 0.981 0.235 1.896 11 0.680 0.981 0.236 1.896 12 0.664 0.955 0.334 1.953 13 0.672 0.959 0.317 1.948 14 0.671 0.966 0.279 1.916 15 0.678 0.983 0.237 1.898 16 0.679 0.979 0.239 1.897 17 1.244 2.947 0.011 4.202 18 1.233 2.979 0.004 4.216 19 1.243 2.945 0.010 4.199 20 1.246 2.941 0.011 4.198 21 1.243 2.945 0.010 4.198 22 1.230 2.989 0.004 4.223 23 1.241 2.955 0.010 4.205 24 1.245 2.944 0.010 4.200 25 0.976 2.187 0.006 3.169 26 0.962 2.239 0.014 3.215 27 0.965 2.230 0.014 3.209 28 0.974 2.197 0.006 3.177 29 0.959 2.246 0.014 3.218 30 0.963 2.237 0.014 3.214 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.149 0.006 0.000 0.156 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.161 0.002 0.000 0.164 38 0.162 0.002 0.000 0.164 39 0.162 0.002 0.000 0.164 40 0.154 0.006 0.000 0.160 41 0.152 0.006 0.000 0.158 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.152 46 0.152 0.001 0.000 0.152 47 0.152 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.161 0.004 0.000 0.165 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.162 53 0.158 0.002 0.000 0.160 54 0.146 0.006 0.000 0.152 55 0.161 0.002 0.000 0.164 56 0.161 0.002 0.000 0.163 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.164 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.155 0.006 0.000 0.161 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.151 0.001 0.000 0.152 67 0.152 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.161 0.004 0.000 0.166 70 0.161 0.004 0.000 0.166 71 0.160 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.08 55.78 3.04 91.90 total amount of memory used by VASP MPI-rank0 1508477. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7999. kBytes fftplans : 324100. kBytes grid : 807441. kBytes one-center: 221. kBytes wavefun : 338716. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 352.161 User time (sec): 344.865 System time (sec): 7.296 Elapsed time (sec): 352.405 Maximum memory used (kb): 2959832. Average memory used (kb): N/A Minor page faults: 296714 Major page faults: 0 Voluntary context switches: 4663