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 01:22:55 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 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 NPAR = 3 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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89 2 0.270 0.396 0.282- 34 1.10 35 1.10 36 1.10 7 1.87 3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87 4 0.642 0.640 0.482- 53 1.10 52 1.10 13 1.86 12 1.87 5 0.548 0.583 0.486- 56 1.09 55 1.09 57 1.10 12 1.85 6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87 7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89 8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87 9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75 10 0.452 0.473 0.365- 45 1.48 44 1.50 27 1.73 25 1.73 11 0.378 0.421 0.490- 47 1.49 46 1.49 26 1.72 25 1.76 12 0.603 0.576 0.434- 22 1.64 21 1.66 5 1.85 4 1.87 13 0.640 0.726 0.437- 24 1.67 23 1.68 4 1.86 6 1.87 14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.64 28 1.73 15 0.568 0.321 0.360- 65 1.49 66 1.49 30 1.73 28 1.76 16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.72 28 1.76 17 0.285 0.522 0.191- 33 0.98 7 1.65 18 0.312 0.510 0.360- 9 1.65 7 1.65 19 0.196 0.561 0.156- 40 0.97 8 1.68 20 0.136 0.596 0.277- 41 0.97 8 1.67 21 0.600 0.584 0.324- 54 0.98 12 1.66 22 0.622 0.501 0.458- 12 1.64 14 1.64 23 0.635 0.715 0.326- 61 0.97 13 1.68 24 0.687 0.768 0.452- 62 0.97 13 1.67 25 0.398 0.475 0.407- 10 1.73 9 1.75 11 1.76 26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72 27 0.471 0.554 0.367- 51 1.02 50 1.02 10 1.73 28 0.588 0.371 0.448- 14 1.73 15 1.76 16 1.76 29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72 30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73 31 0.207 0.498 0.390- 1 1.10 32 0.226 0.577 0.355- 1 1.10 33 0.259 0.543 0.161- 17 0.98 34 0.265 0.373 0.348- 2 1.10 35 0.302 0.377 0.255- 2 1.10 36 0.243 0.379 0.238- 2 1.10 37 0.113 0.461 0.182- 3 1.10 38 0.124 0.437 0.295- 3 1.10 39 0.162 0.415 0.209- 3 1.10 40 0.177 0.584 0.113- 19 0.97 41 0.108 0.584 0.303- 20 0.97 42 0.380 0.558 0.275- 9 1.49 43 0.362 0.597 0.426- 9 1.49 44 0.477 0.422 0.418- 10 1.50 45 0.455 0.456 0.269- 10 1.48 46 0.346 0.372 0.449- 11 1.49 47 0.417 0.387 0.529- 11 1.49 48 0.317 0.476 0.564- 26 1.02 49 0.365 0.490 0.619- 26 1.02 50 0.497 0.568 0.326- 27 1.02 51 0.477 0.576 0.427- 27 1.02 52 0.638 0.641 0.555- 4 1.10 53 0.676 0.621 0.469- 4 1.10 54 0.612 0.626 0.302- 21 0.98 55 0.546 0.572 0.558- 5 1.09 56 0.528 0.544 0.455- 5 1.09 57 0.532 0.631 0.473- 5 1.10 58 0.591 0.827 0.452- 6 1.10 59 0.594 0.782 0.554- 6 1.10 60 0.560 0.752 0.466- 6 1.10 61 0.643 0.753 0.288- 23 0.97 62 0.688 0.803 0.497- 24 0.97 63 0.644 0.418 0.333- 14 1.50 64 0.672 0.403 0.485- 14 1.49 65 0.526 0.290 0.393- 15 1.49 66 0.560 0.365 0.280- 15 1.49 67 0.526 0.417 0.561- 16 1.49 68 0.546 0.298 0.567- 16 1.49 69 0.605 0.435 0.657- 29 1.02 70 0.625 0.357 0.655- 29 1.02 71 0.628 0.270 0.278- 30 1.02 72 0.612 0.221 0.364- 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) 0.218174480 0.526320950 0.331061400 0.270170860 0.396162490 0.282220920 0.139967650 0.455088870 0.232334470 0.642269850 0.639632530 0.481523030 0.547654290 0.582866020 0.486172940 0.592068650 0.776614450 0.481498580 0.272129170 0.489356310 0.289299090 0.171500190 0.534814000 0.250056400 0.363599150 0.538515840 0.365234670 0.451718250 0.473147910 0.364632800 0.377849680 0.421444110 0.490021890 0.603293030 0.575981100 0.434320410 0.639664580 0.726157710 0.436758850 0.632785580 0.422989150 0.430141150 0.568063830 0.321444830 0.359713280 0.562709660 0.367555460 0.554409880 0.284714910 0.522386970 0.191443290 0.312107480 0.509688270 0.360173990 0.196004210 0.560708810 0.155813930 0.136156630 0.595873370 0.277036660 0.599857520 0.584061950 0.324422910 0.622257480 0.500925020 0.457936780 0.635296650 0.715366960 0.326256750 0.687228290 0.767554960 0.452409600 0.398078810 0.475477770 0.407131570 0.348794260 0.459191060 0.575213080 0.471432040 0.554328190 0.367326120 0.587510570 0.370890190 0.448285930 0.598089530 0.386301620 0.641395870 0.602928270 0.258854060 0.322237480 0.206591930 0.497690630 0.389538010 0.226049380 0.577136810 0.355233770 0.259202030 0.542526600 0.160690110 0.265014560 0.373155400 0.348042300 0.301886850 0.377101330 0.255474340 0.243395380 0.379039760 0.237540760 0.113450250 0.461275740 0.182274910 0.124427170 0.437338510 0.294521190 0.162374880 0.415279400 0.208716710 0.177496430 0.583734780 0.112569250 0.107770080 0.583550720 0.303088530 0.379959060 0.558498320 0.275464870 0.362479810 0.597318120 0.426323670 0.476805220 0.422215020 0.418378790 0.454908560 0.456271080 0.268731460 0.346498040 0.372267810 0.449453690 0.417428260 0.387179140 0.528921190 0.317218180 0.475695300 0.564173510 0.364809540 0.489591200 0.619102290 0.496942380 0.568397900 0.326395890 0.477103490 0.576302040 0.427429590 0.637862030 0.641019180 0.554547860 0.676225150 0.620836760 0.469157700 0.612477840 0.626241080 0.302308080 0.546263320 0.572258520 0.557572810 0.527649150 0.543867090 0.454721780 0.531582290 0.631326720 0.472553500 0.591303650 0.827040160 0.452077340 0.594110640 0.782145760 0.554440840 0.559988800 0.752488550 0.466293000 0.643356890 0.752774800 0.288331850 0.687606370 0.802581390 0.497032720 0.644355230 0.418042050 0.333354990 0.672011610 0.402759610 0.484907670 0.526202360 0.289710290 0.392593040 0.559770550 0.364518190 0.280246630 0.525666180 0.416983370 0.561318620 0.545615340 0.298093270 0.566524600 0.604598690 0.434916350 0.656695770 0.625110240 0.357188570 0.654865550 0.627556850 0.270046950 0.278148710 0.612477670 0.221197760 0.363566500 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) 0.21817448 0.52632095 0.33106140 0.27017086 0.39616249 0.28222092 0.13996765 0.45508887 0.23233447 0.64226985 0.63963253 0.48152303 0.54765429 0.58286602 0.48617294 0.59206865 0.77661445 0.48149858 0.27212917 0.48935631 0.28929909 0.17150019 0.53481400 0.25005640 0.36359915 0.53851584 0.36523467 0.45171825 0.47314791 0.36463280 0.37784968 0.42144411 0.49002189 0.60329303 0.57598110 0.43432041 0.63966458 0.72615771 0.43675885 0.63278558 0.42298915 0.43014115 0.56806383 0.32144483 0.35971328 0.56270966 0.36755546 0.55440988 0.28471491 0.52238697 0.19144329 0.31210748 0.50968827 0.36017399 0.19600421 0.56070881 0.15581393 0.13615663 0.59587337 0.27703666 0.59985752 0.58406195 0.32442291 0.62225748 0.50092502 0.45793678 0.63529665 0.71536696 0.32625675 0.68722829 0.76755496 0.45240960 0.39807881 0.47547777 0.40713157 0.34879426 0.45919106 0.57521308 0.47143204 0.55432819 0.36732612 0.58751057 0.37089019 0.44828593 0.59808953 0.38630162 0.64139587 0.60292827 0.25885406 0.32223748 0.20659193 0.49769063 0.38953801 0.22604938 0.57713681 0.35523377 0.25920203 0.54252660 0.16069011 0.26501456 0.37315540 0.34804230 0.30188685 0.37710133 0.25547434 0.24339538 0.37903976 0.23754076 0.11345025 0.46127574 0.18227491 0.12442717 0.43733851 0.29452119 0.16237488 0.41527940 0.20871671 0.17749643 0.58373478 0.11256925 0.10777008 0.58355072 0.30308853 0.37995906 0.55849832 0.27546487 0.36247981 0.59731812 0.42632367 0.47680522 0.42221502 0.41837879 0.45490856 0.45627108 0.26873146 0.34649804 0.37226781 0.44945369 0.41742826 0.38717914 0.52892119 0.31721818 0.47569530 0.56417351 0.36480954 0.48959120 0.61910229 0.49694238 0.56839790 0.32639589 0.47710349 0.57630204 0.42742959 0.63786203 0.64101918 0.55454786 0.67622515 0.62083676 0.46915770 0.61247784 0.62624108 0.30230808 0.54626332 0.57225852 0.55757281 0.52764915 0.54386709 0.45472178 0.53158229 0.63132672 0.47255350 0.59130365 0.82704016 0.45207734 0.59411064 0.78214576 0.55444084 0.55998880 0.75248855 0.46629300 0.64335689 0.75277480 0.28833185 0.68760637 0.80258139 0.49703272 0.64435523 0.41804205 0.33335499 0.67201161 0.40275961 0.48490767 0.52620236 0.28971029 0.39259304 0.55977055 0.36451819 0.28024663 0.52566618 0.41698337 0.56131862 0.54561534 0.29809327 0.56652460 0.60459869 0.43491635 0.65669577 0.62511024 0.35718857 0.65486555 0.62755685 0.27004695 0.27814871 0.61247767 0.22119776 0.36356650 position of ions in cartesian coordinates (Angst): 6.54523440 10.52641900 4.96592100 8.10512580 7.92324980 4.23331380 4.19902950 9.10177740 3.48501705 19.26809550 12.79265060 7.22284545 16.42962870 11.65732040 7.29259410 17.76205950 15.53228900 7.22247870 8.16387510 9.78712620 4.33948635 5.14500570 10.69628000 3.75084600 10.90797450 10.77031680 5.47852005 13.55154750 9.46295820 5.46949200 11.33549040 8.42888220 7.35032835 18.09879090 11.51962200 6.51480615 19.18993740 14.52315420 6.55138275 18.98356740 8.45978300 6.45211725 17.04191490 6.42889660 5.39569920 16.88128980 7.35110920 8.31614820 8.54144730 10.44773940 2.87164935 9.36322440 10.19376540 5.40260985 5.88012630 11.21417620 2.33720895 4.08469890 11.91746740 4.15554990 17.99572560 11.68123900 4.86634365 18.66772440 10.01850040 6.86905170 19.05889950 14.30733920 4.89385125 20.61684870 15.35109920 6.78614400 11.94236430 9.50955540 6.10697355 10.46382780 9.18382120 8.62819620 14.14296120 11.08656380 5.50989180 17.62531710 7.41780380 6.72428895 17.94268590 7.72603240 9.62093805 18.08784810 5.17708120 4.83356220 6.19775790 9.95381260 5.84307015 6.78148140 11.54273620 5.32850655 7.77606090 10.85053200 2.41035165 7.95043680 7.46310800 5.22063450 9.05660550 7.54202660 3.83211510 7.30186140 7.58079520 3.56311140 3.40350750 9.22551480 2.73412365 3.73281510 8.74677020 4.41781785 4.87124640 8.30558800 3.13075065 5.32489290 11.67469560 1.68853875 3.23310240 11.67101440 4.54632795 11.39877180 11.16996640 4.13197305 10.87439430 11.94636240 6.39485505 14.30415660 8.44430040 6.27568185 13.64725680 9.12542160 4.03097190 10.39494120 7.44535620 6.74180535 12.52284780 7.74358280 7.93381785 9.51654540 9.51390600 8.46260265 10.94428620 9.79182400 9.28653435 14.90827140 11.36795800 4.89593835 14.31310470 11.52604080 6.41144385 19.13586090 12.82038360 8.31821790 20.28675450 12.41673520 7.03736550 18.37433520 12.52482160 4.53462120 16.38789960 11.44517040 8.36359215 15.82947450 10.87734180 6.82082670 15.94746870 12.62653440 7.08830250 17.73910950 16.54080320 6.78116010 17.82331920 15.64291520 8.31661260 16.79966400 15.04977100 6.99439500 19.30070670 15.05549600 4.32497775 20.62819110 16.05162780 7.45549080 19.33065690 8.36084100 5.00032485 20.16034830 8.05519220 7.27361505 15.78607080 5.79420580 5.88889560 16.79311650 7.29036380 4.20369945 15.76998540 8.33966740 8.41977930 16.36846020 5.96186540 8.49786900 18.13796070 8.69832700 9.85043655 18.75330720 7.14377140 9.82298325 18.82670550 5.40093900 4.17223065 18.37433010 4.42395520 5.45349750 -------------------------------------------------------------------------------------------------------- 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 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. 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 2388 Maximum index for augmentation-charges 1421 (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 : 330 total energy-change (2. order) : 0.1452379E+04 (-0.4424359E+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 = 15099.29778897 -Hartree energ DENC = -20613.26688700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49408323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = -0.03354938 eigenvalues EBANDS = -1103.96217138 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1452.37921662 eV energy without entropy = 1452.41276601 energy(sigma->0) = 1452.39039975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1223352E+04 (-0.1147509E+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 = 15099.29778897 -Hartree energ DENC = -20613.26688700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49408323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05471119 eigenvalues EBANDS = -2327.40263474 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 229.02701383 eV energy without entropy = 228.97230264 energy(sigma->0) = 229.00877677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.5901742E+03 (-0.5867617E+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 = 15099.29778897 -Hartree energ DENC = -20613.26688700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49408323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03443686 eigenvalues EBANDS = -2917.55651528 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -361.14714103 eV energy without entropy = -361.18157789 energy(sigma->0) = -361.15861998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.7177787E+02 (-0.7151241E+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 = 15099.29778897 -Hartree energ DENC = -20613.26688700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49408323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03910918 eigenvalues EBANDS = -2989.33905328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -432.92500672 eV energy without entropy = -432.96411590 energy(sigma->0) = -432.93804311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1621318E+01 (-0.1618632E+01) number of electron 183.9999962 magnetization augmentation part 8.2824346 magnetization Broyden mixing: rms(total) = 0.42672E+01 rms(broyden)= 0.42648E+01 rms(prec ) = 0.44267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -20613.26688700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.49408323 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03948763 eigenvalues EBANDS = -2990.96074946 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.54632445 eV energy without entropy = -434.58581208 energy(sigma->0) = -434.55948699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4583448E+02 (-0.1473173E+02) number of electron 183.9999964 magnetization augmentation part 6.3900595 magnetization Broyden mixing: rms(total) = 0.20830E+01 rms(broyden)= 0.20823E+01 rms(prec ) = 0.21214E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21041.41883473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.71559587 PAW double counting = 10144.95192050 -9999.46519040 entropy T*S EENTRO = 0.04916447 eigenvalues EBANDS = -2537.08399641 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.71184613 eV energy without entropy = -388.76101060 energy(sigma->0) = -388.72823429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3468624E+01 (-0.1321349E+01) number of electron 183.9999965 magnetization augmentation part 6.1016820 magnetization Broyden mixing: rms(total) = 0.10418E+01 rms(broyden)= 0.10415E+01 rms(prec ) = 0.10672E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2888 1.2888 1.2888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21184.97696926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.89634764 PAW double counting = 15077.62700816 -14932.87318706 entropy T*S EENTRO = 0.04098960 eigenvalues EBANDS = -2397.49690578 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.24322213 eV energy without entropy = -385.28421173 energy(sigma->0) = -385.25688533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1425990E+01 (-0.2870808E+00) number of electron 183.9999964 magnetization augmentation part 6.1973146 magnetization Broyden mixing: rms(total) = 0.43941E+00 rms(broyden)= 0.43932E+00 rms(prec ) = 0.45862E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 2.2326 1.0682 1.0682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21259.29204503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.87202358 PAW double counting = 17324.95249838 -17180.41511085 entropy T*S EENTRO = 0.03962588 eigenvalues EBANDS = -2325.51371874 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.81723220 eV energy without entropy = -383.85685808 energy(sigma->0) = -383.83044083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5337536E+00 (-0.1428791E+00) number of electron 183.9999963 magnetization augmentation part 6.1705645 magnetization Broyden mixing: rms(total) = 0.13277E+00 rms(broyden)= 0.13263E+00 rms(prec ) = 0.15162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 2.2853 1.1200 0.9396 0.9396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21339.35229078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.88255747 PAW double counting = 18976.05812860 -18831.82118905 entropy T*S EENTRO = 0.02448570 eigenvalues EBANDS = -2248.61466515 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.28347864 eV energy without entropy = -383.30796434 energy(sigma->0) = -383.29164054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1005473E+00 (-0.1775350E-01) number of electron 183.9999963 magnetization augmentation part 6.1602978 magnetization Broyden mixing: rms(total) = 0.10043E+00 rms(broyden)= 0.10039E+00 rms(prec ) = 0.11876E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2980 2.2479 1.2553 0.9152 1.0358 1.0358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21359.50101395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.45177052 PAW double counting = 19087.29005548 -18943.03257436 entropy T*S EENTRO = 0.05087086 eigenvalues EBANDS = -2228.98153443 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.18293131 eV energy without entropy = -383.23380217 energy(sigma->0) = -383.19988826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 354 total energy-change (2. order) : 0.3941524E-02 (-0.4286522E-01) number of electron 183.9999964 magnetization augmentation part 6.1602515 magnetization Broyden mixing: rms(total) = 0.90117E-01 rms(broyden)= 0.89925E-01 rms(prec ) = 0.10409E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1987 2.2571 1.4072 1.0000 1.0000 0.7639 0.7639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21375.08137355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.70677733 PAW double counting = 19085.56823794 -18941.25626594 entropy T*S EENTRO = 0.03583695 eigenvalues EBANDS = -2213.69169708 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.17898978 eV energy without entropy = -383.21482673 energy(sigma->0) = -383.19093543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.2818111E-01 (-0.1344312E-01) number of electron 183.9999965 magnetization augmentation part 6.1565196 magnetization Broyden mixing: rms(total) = 0.88386E-01 rms(broyden)= 0.88175E-01 rms(prec ) = 0.10236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0398 2.2762 1.3266 0.8895 0.8895 0.7576 0.7576 0.3818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21384.16757407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.90828447 PAW double counting = 19102.63505500 -18958.30822587 entropy T*S EENTRO = 0.05060828 eigenvalues EBANDS = -2204.80845105 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15080867 eV energy without entropy = -383.20141695 energy(sigma->0) = -383.16767810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1203587E-01 (-0.6527594E-02) number of electron 183.9999965 magnetization augmentation part 6.1560377 magnetization Broyden mixing: rms(total) = 0.71050E-01 rms(broyden)= 0.70941E-01 rms(prec ) = 0.84674E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0136 2.2219 1.4756 1.0099 1.0099 0.7036 0.7036 0.5606 0.4236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21385.48228871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.93282108 PAW double counting = 19105.16332362 -18960.83526387 entropy T*S EENTRO = 0.05466520 eigenvalues EBANDS = -2203.51152469 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13877280 eV energy without entropy = -383.19343800 energy(sigma->0) = -383.15699453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 381 total energy-change (2. order) : 0.6082372E-02 (-0.4136102E-02) number of electron 183.9999964 magnetization augmentation part 6.1542583 magnetization Broyden mixing: rms(total) = 0.54699E-01 rms(broyden)= 0.54461E-01 rms(prec ) = 0.68538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0992 2.3002 2.3002 1.0993 1.0993 0.7092 0.7092 0.7737 0.5705 0.3315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21390.67514184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.00212528 PAW double counting = 19085.68640943 -18941.34024852 entropy T*S EENTRO = 0.04859946 eigenvalues EBANDS = -2198.39392881 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.13269043 eV energy without entropy = -383.18128989 energy(sigma->0) = -383.14889025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.6853035E-02 (-0.2976551E-02) number of electron 183.9999963 magnetization augmentation part 6.1524739 magnetization Broyden mixing: rms(total) = 0.85299E-01 rms(broyden)= 0.85170E-01 rms(prec ) = 0.96877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0886 2.5521 2.5521 1.0993 1.0993 0.8171 0.8171 0.6311 0.6311 0.3433 0.3433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21411.83476942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.31940598 PAW double counting = 19058.57097706 -18914.16830744 entropy T*S EENTRO = 0.05404809 eigenvalues EBANDS = -2177.60668623 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12583739 eV energy without entropy = -383.17988548 energy(sigma->0) = -383.14385342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.1122318E-01 (-0.6765448E-02) number of electron 183.9999964 magnetization augmentation part 6.1529334 magnetization Broyden mixing: rms(total) = 0.20708E-01 rms(broyden)= 0.20254E-01 rms(prec ) = 0.28796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 2.6805 2.6805 1.0726 1.0726 0.6237 0.6237 0.8127 0.7328 0.6423 0.4541 0.3093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21420.51822410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45247626 PAW double counting = 19054.35649634 -18909.93935996 entropy T*S EENTRO = 0.04989087 eigenvalues EBANDS = -2169.05538821 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11461422 eV energy without entropy = -383.16450509 energy(sigma->0) = -383.13124451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.4590314E-02 (-0.6164211E-03) number of electron 183.9999964 magnetization augmentation part 6.1509634 magnetization Broyden mixing: rms(total) = 0.13739E-01 rms(broyden)= 0.13705E-01 rms(prec ) = 0.21220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1310 3.3060 2.5335 1.1555 1.1555 1.0435 1.0435 0.6096 0.6096 0.8171 0.4940 0.4940 0.3101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21427.53116612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.54084926 PAW double counting = 19046.20041189 -18901.77695932 entropy T*S EENTRO = 0.04997130 eigenvalues EBANDS = -2162.14180611 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11920453 eV energy without entropy = -383.16917583 energy(sigma->0) = -383.13586163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.9216786E-02 (-0.3379021E-03) number of electron 183.9999964 magnetization augmentation part 6.1496589 magnetization Broyden mixing: rms(total) = 0.12283E-01 rms(broyden)= 0.12273E-01 rms(prec ) = 0.16830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2090 3.8461 2.4019 2.0122 1.1962 1.0480 0.9375 0.9375 0.6123 0.6123 0.6771 0.6771 0.4482 0.3105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21438.36193342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.64265789 PAW double counting = 19029.05327134 -18884.62104801 entropy T*S EENTRO = 0.04981973 eigenvalues EBANDS = -2151.43068342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12842131 eV energy without entropy = -383.17824105 energy(sigma->0) = -383.14502789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.1233128E-01 (-0.4062498E-03) number of electron 183.9999964 magnetization augmentation part 6.1485179 magnetization Broyden mixing: rms(total) = 0.15561E-01 rms(broyden)= 0.15550E-01 rms(prec ) = 0.18362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2915 4.6898 2.4582 2.2582 1.0894 1.0894 1.2114 1.0179 1.0179 0.6083 0.6083 0.6469 0.6152 0.4598 0.3102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21447.13826354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70457095 PAW double counting = 19022.37503187 -18877.94370098 entropy T*S EENTRO = 0.05001344 eigenvalues EBANDS = -2142.72789890 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14075260 eV energy without entropy = -383.19076604 energy(sigma->0) = -383.15742374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.8119175E-02 (-0.3428399E-03) number of electron 183.9999964 magnetization augmentation part 6.1497118 magnetization Broyden mixing: rms(total) = 0.76818E-02 rms(broyden)= 0.76119E-02 rms(prec ) = 0.89080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3042 4.8898 2.4003 2.4003 1.3585 1.3585 1.0467 1.0467 0.8940 0.8940 0.6090 0.6090 0.6928 0.5951 0.4578 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21451.52707328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71067105 PAW double counting = 19016.06832891 -18871.63242027 entropy T*S EENTRO = 0.05085468 eigenvalues EBANDS = -2138.35872744 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14887177 eV energy without entropy = -383.19972645 energy(sigma->0) = -383.16582333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.5586279E-02 (-0.6702470E-04) number of electron 183.9999964 magnetization augmentation part 6.1498235 magnetization Broyden mixing: rms(total) = 0.10483E-01 rms(broyden)= 0.10466E-01 rms(prec ) = 0.11911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 5.7168 2.5150 2.5150 1.3573 1.3573 1.0218 1.0218 1.1111 0.9549 0.9549 0.6085 0.6085 0.6727 0.6086 0.4581 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21452.96284697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71412845 PAW double counting = 19021.40242214 -18876.96671230 entropy T*S EENTRO = 0.05106696 eigenvalues EBANDS = -2136.93201090 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15445805 eV energy without entropy = -383.20552501 energy(sigma->0) = -383.17148037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.3804539E-02 (-0.2627806E-04) number of electron 183.9999964 magnetization augmentation part 6.1496481 magnetization Broyden mixing: rms(total) = 0.53442E-02 rms(broyden)= 0.53385E-02 rms(prec ) = 0.62070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 6.4815 2.7918 2.2781 1.6923 1.6923 0.6088 0.6088 1.0383 1.0383 1.0438 1.0438 0.9585 0.9585 0.7048 0.5959 0.4583 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21454.13305168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.71235692 PAW double counting = 19023.55916896 -18879.12277810 entropy T*S EENTRO = 0.05065719 eigenvalues EBANDS = -2135.76411045 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.15826259 eV energy without entropy = -383.20891978 energy(sigma->0) = -383.17514832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) :-0.4636477E-02 (-0.2646073E-04) number of electron 183.9999964 magnetization augmentation part 6.1492039 magnetization Broyden mixing: rms(total) = 0.26282E-02 rms(broyden)= 0.26072E-02 rms(prec ) = 0.30916E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 7.1323 3.3222 2.3403 1.9366 1.3574 1.3574 1.0767 1.0767 0.6088 0.6088 1.0317 1.0317 0.9208 0.9208 0.6569 0.6123 0.4580 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21454.98509476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70807354 PAW double counting = 19026.83168856 -18882.39505507 entropy T*S EENTRO = 0.05037741 eigenvalues EBANDS = -2134.91238332 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16289907 eV energy without entropy = -383.21327647 energy(sigma->0) = -383.17969154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2695014E-02 (-0.1216948E-04) number of electron 183.9999964 magnetization augmentation part 6.1491842 magnetization Broyden mixing: rms(total) = 0.19570E-02 rms(broyden)= 0.19540E-02 rms(prec ) = 0.22461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5053 7.3236 3.6529 2.2203 2.2203 1.4587 1.4587 1.1138 1.1138 0.6088 0.6088 0.9732 0.9732 0.9811 0.9811 0.8468 0.6954 0.6008 0.4581 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.29045604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.70204497 PAW double counting = 19028.88886228 -18884.45242957 entropy T*S EENTRO = 0.05034017 eigenvalues EBANDS = -2134.60345046 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16559408 eV energy without entropy = -383.21593425 energy(sigma->0) = -383.18237414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.1447215E-02 (-0.6877774E-05) number of electron 183.9999964 magnetization augmentation part 6.1492404 magnetization Broyden mixing: rms(total) = 0.14811E-02 rms(broyden)= 0.14767E-02 rms(prec ) = 0.17004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 7.6691 4.1616 2.4425 2.4425 1.6161 1.6161 1.0885 1.0885 0.6088 0.6088 0.9955 0.9955 1.1441 1.0288 0.9208 0.9208 0.6809 0.6030 0.4581 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.36651563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69839788 PAW double counting = 19028.87601992 -18884.43952507 entropy T*S EENTRO = 0.05032032 eigenvalues EBANDS = -2134.52523328 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16704130 eV energy without entropy = -383.21736162 energy(sigma->0) = -383.18381474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 291 total energy-change (2. order) :-0.1030816E-02 (-0.5033479E-05) number of electron 183.9999964 magnetization augmentation part 6.1492225 magnetization Broyden mixing: rms(total) = 0.78850E-03 rms(broyden)= 0.78171E-03 rms(prec ) = 0.89129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5941 7.8905 4.6093 2.5115 2.5115 1.7044 1.7044 1.1197 1.1197 0.6088 0.6088 1.1473 1.1473 1.0077 1.0077 0.9442 0.8934 0.8934 0.6744 0.6042 0.4581 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.46972659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69712536 PAW double counting = 19028.53194213 -18884.09557739 entropy T*S EENTRO = 0.05042089 eigenvalues EBANDS = -2134.42175107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16807211 eV energy without entropy = -383.21849300 energy(sigma->0) = -383.18487908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3391281E-03 (-0.1171487E-05) number of electron 183.9999964 magnetization augmentation part 6.1491675 magnetization Broyden mixing: rms(total) = 0.88325E-03 rms(broyden)= 0.88208E-03 rms(prec ) = 0.10039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6086 8.2147 4.8818 2.5811 2.5811 1.6902 1.6902 0.6088 0.6088 1.1208 1.1208 1.1852 1.1852 1.0576 1.0576 1.1804 0.9085 0.9085 0.3103 0.4581 0.6028 0.6851 0.7509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.51266094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69695081 PAW double counting = 19028.47026928 -18884.03401663 entropy T*S EENTRO = 0.05037001 eigenvalues EBANDS = -2134.37881834 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16841124 eV energy without entropy = -383.21878125 energy(sigma->0) = -383.18520124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1719038E-03 (-0.6656690E-06) number of electron 183.9999964 magnetization augmentation part 6.1491835 magnetization Broyden mixing: rms(total) = 0.56092E-03 rms(broyden)= 0.56045E-03 rms(prec ) = 0.63099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6406 8.4068 5.2444 2.7999 2.4820 1.7249 1.7249 1.7384 1.1199 1.1199 1.2760 1.2760 0.6088 0.6088 1.0265 1.0265 0.9478 0.9478 0.3103 0.4581 0.8058 0.8058 0.6040 0.6706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.54614741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69687591 PAW double counting = 19028.23772005 -18883.80142150 entropy T*S EENTRO = 0.05039808 eigenvalues EBANDS = -2134.34550284 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16858314 eV energy without entropy = -383.21898123 energy(sigma->0) = -383.18538251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1202408E-03 (-0.6335087E-06) number of electron 183.9999964 magnetization augmentation part 6.1492205 magnetization Broyden mixing: rms(total) = 0.45197E-03 rms(broyden)= 0.45016E-03 rms(prec ) = 0.50502E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6503 8.5208 5.3754 3.0113 2.5310 2.2138 1.7145 1.7145 0.6088 0.6088 1.1098 1.1098 1.1521 1.1521 1.0144 1.0144 1.0591 1.0591 0.8820 0.8820 0.8231 0.6778 0.6035 0.4581 0.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.56094470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69680533 PAW double counting = 19028.18292255 -18883.74656726 entropy T*S EENTRO = 0.05042088 eigenvalues EBANDS = -2134.33083476 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16870339 eV energy without entropy = -383.21912426 energy(sigma->0) = -383.18551034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.6324123E-04 (-0.2201657E-06) number of electron 183.9999964 magnetization augmentation part 6.1492004 magnetization Broyden mixing: rms(total) = 0.25139E-03 rms(broyden)= 0.25091E-03 rms(prec ) = 0.28485E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6619 8.5359 5.7176 3.1511 2.5678 1.9666 1.9666 1.5152 1.5152 1.1501 1.1501 0.6088 0.6088 1.2841 1.2841 1.0059 1.0059 0.3103 1.0867 0.4581 0.8967 0.8967 0.6036 0.6771 0.7922 0.7922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.57367953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69698490 PAW double counting = 19028.11197672 -18883.67568898 entropy T*S EENTRO = 0.05040482 eigenvalues EBANDS = -2134.31825912 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16876663 eV energy without entropy = -383.21917144 energy(sigma->0) = -383.18556823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.3053926E-04 (-0.2220979E-06) number of electron 183.9999964 magnetization augmentation part 6.1491541 magnetization Broyden mixing: rms(total) = 0.25328E-03 rms(broyden)= 0.25199E-03 rms(prec ) = 0.27380E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6570 8.5768 5.9887 3.3223 2.5805 2.1015 2.1015 1.4347 1.3523 1.3523 0.6088 0.6088 1.0322 1.0322 1.0528 1.0528 1.0101 1.0101 0.3103 1.1401 0.4581 1.0426 0.9044 0.9044 0.6036 0.6760 0.8232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.57790814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69707699 PAW double counting = 19028.17359709 -18883.73734756 entropy T*S EENTRO = 0.05038433 eigenvalues EBANDS = -2134.31409445 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16879717 eV energy without entropy = -383.21918150 energy(sigma->0) = -383.18559194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.1736127E-04 (-0.1217919E-06) number of electron 183.9999964 magnetization augmentation part 6.1491717 magnetization Broyden mixing: rms(total) = 0.21809E-03 rms(broyden)= 0.21753E-03 rms(prec ) = 0.24483E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6751 8.6333 6.1434 3.5775 2.4582 2.3376 2.3376 1.2251 1.2251 1.4559 1.4559 1.1490 1.1490 0.6088 0.6088 1.2928 1.0077 1.0077 1.1020 0.9673 0.9673 0.8832 0.8832 0.3103 0.4581 0.6036 0.6768 0.7016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.57815653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69687161 PAW double counting = 19028.12919109 -18883.69287350 entropy T*S EENTRO = 0.05040136 eigenvalues EBANDS = -2134.31374313 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16881453 eV energy without entropy = -383.21921588 energy(sigma->0) = -383.18561498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1392456E-04 (-0.1407208E-06) number of electron 183.9999964 magnetization augmentation part 6.1492153 magnetization Broyden mixing: rms(total) = 0.27535E-03 rms(broyden)= 0.27525E-03 rms(prec ) = 0.30054E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6686 8.6978 6.3642 3.7961 2.4676 2.4094 2.4094 1.7240 1.7240 1.1078 1.1078 0.6088 0.6088 1.2342 1.0157 1.0157 1.0778 1.0778 0.8632 0.8632 0.3103 1.0594 0.4581 0.9250 0.9250 0.6036 0.6758 0.7946 0.7946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.57864975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69672490 PAW double counting = 19028.09238087 -18883.65599955 entropy T*S EENTRO = 0.05040190 eigenvalues EBANDS = -2134.31318139 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16882845 eV energy without entropy = -383.21923035 energy(sigma->0) = -383.18562908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.5401635E-05 (-0.3614725E-07) number of electron 183.9999964 magnetization augmentation part 6.1492153 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 15099.29778897 -Hartree energ DENC = -21455.58187811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.69682211 PAW double counting = 19028.07710663 -18883.64075913 entropy T*S EENTRO = 0.05039553 eigenvalues EBANDS = -2134.31001544 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.16883385 eV energy without entropy = -383.21922938 energy(sigma->0) = -383.18563236 -------------------------------------------------------------------------------------------------------- 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 -57.5666 2 -57.4028 3 -57.9534 4 -57.6441 5 -57.5274 6 -58.0369 7 -93.0450 8 -93.5060 9 -93.0208 10 -92.7599 11 -92.7382 12 -93.1854 13 -93.5958 14 -93.1371 15 -92.7999 16 -92.7731 17 -79.3456 18 -79.6832 19 -80.4174 20 -80.2343 21 -79.6027 22 -79.8490 23 -80.5221 24 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-64.37415 -0.64300 -0.16971 -2.12617 augment 10.86805 10.17365 10.06726 -0.32497 1.43844 -0.00057 Kinetic 2748.12867 2743.53406 2725.89900 -5.32402 21.25671 5.73937 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.0919869 -10.2108765 -9.6175435 0.8856421 0.5678044 1.3020318 in kB -1.2625134 -1.8177372 -1.7121122 0.1576617 0.1010804 0.2317873 external PRESSURE = -1.5974543 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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0.234E-12 0.426E-13 0.604E-12 -.368E+02 0.576E+02 0.318E+02 -.396E-02 0.224E-02 0.313E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.54523 10.52642 4.96592 0.009866 -0.003096 -0.004294 8.10513 7.92325 4.23331 0.000624 -0.004982 0.006628 4.19903 9.10178 3.48502 -0.000041 -0.000572 -0.002315 19.26810 12.79265 7.22285 0.165700 0.072179 0.013193 16.42963 11.65732 7.29259 -0.046031 -0.017125 0.103468 17.76206 15.53229 7.22248 -0.001797 -0.005455 -0.000066 8.16388 9.78713 4.33949 0.000168 -0.006445 -0.009120 5.14501 10.69628 3.75085 -0.000835 -0.003722 0.000488 10.90797 10.77032 5.47852 -0.036824 0.037982 -0.015012 13.55155 9.46296 5.46949 0.092964 0.084168 -0.034977 11.33549 8.42888 7.35033 -0.008692 -0.073959 -0.011779 18.09879 11.51962 6.51481 0.190442 0.058468 0.010186 19.18994 14.52315 6.55138 0.002421 0.031563 -0.024057 18.98357 8.45978 6.45212 0.043999 -0.010384 -0.003865 17.04191 6.42890 5.39570 -0.061299 0.081911 -0.006869 16.88129 7.35111 8.31615 0.085611 -0.011435 0.136929 8.54145 10.44774 2.87165 -0.002944 -0.010348 -0.012212 9.36322 10.19377 5.40261 -0.036296 0.004124 -0.001304 5.88013 11.21418 2.33721 -0.002293 0.008261 0.000771 4.08470 11.91747 4.15555 -0.005663 0.008063 0.007186 17.99573 11.68124 4.86634 -0.033625 0.039296 0.110662 18.66772 10.01850 6.86905 0.056471 -0.031897 -0.005454 19.05890 14.30734 4.89385 0.005307 0.000150 0.004050 20.61685 15.35110 6.78614 0.017623 0.016969 -0.007946 11.94236 9.50956 6.10697 -0.133018 -0.058698 0.008172 10.46383 9.18382 8.62820 -0.015839 0.000768 0.027156 14.14296 11.08656 5.50989 -0.113401 0.131732 -0.130526 17.62532 7.41780 6.72429 -0.019667 -0.029928 -0.057487 17.94269 7.72603 9.62094 0.025629 0.006034 -0.006684 18.08785 5.17708 4.83356 -0.008138 -0.013037 -0.010432 6.19776 9.95381 5.84307 -0.003204 0.001749 -0.000005 6.78148 11.54274 5.32851 0.000853 0.004075 -0.001643 7.77606 10.85053 2.41035 -0.000006 -0.000095 -0.003834 7.95044 7.46311 5.22063 -0.002623 -0.005337 0.006112 9.05661 7.54203 3.83212 -0.000059 0.000733 0.000864 7.30186 7.58080 3.56311 -0.000030 0.004278 0.000016 3.40351 9.22551 2.73412 0.001041 0.001192 0.000668 3.73282 8.74677 4.41782 0.001058 0.005133 -0.002475 4.87125 8.30559 3.13075 -0.002704 -0.001353 0.001081 5.32489 11.67470 1.68854 -0.005803 0.004467 -0.002837 3.23310 11.67101 4.54633 -0.006279 -0.009973 0.006031 11.39877 11.16997 4.13197 -0.008480 -0.006368 -0.017250 10.87439 11.94636 6.39486 0.007438 0.005195 0.010966 14.30416 8.44430 6.27568 -0.016726 0.068599 -0.054076 13.64726 9.12542 4.03097 -0.065033 -0.196813 -0.205173 10.39494 7.44536 6.74181 -0.010728 -0.013117 0.010736 12.52285 7.74358 7.93382 -0.000871 0.004177 0.000621 9.51655 9.51391 8.46260 -0.032004 0.008107 -0.003037 10.94429 9.79182 9.28653 0.007342 0.020583 0.026653 14.90827 11.36796 4.89594 -0.099663 -0.110329 -0.196074 14.31310 11.52604 6.41144 -0.404580 0.033937 -0.050431 19.13586 12.82038 8.31822 0.013989 -0.007809 -0.013470 20.28675 12.41674 7.03737 0.140426 0.041058 0.009431 18.37434 12.52482 4.53462 -0.043433 -0.039015 0.017104 16.38790 11.44517 8.36359 0.224019 0.131718 0.273105 15.82947 10.87734 6.82083 0.071219 -0.172187 0.038849 15.94747 12.62653 7.08830 0.071557 -0.000708 0.080681 17.73911 16.54080 6.78116 0.005662 -0.004319 0.000713 17.82332 15.64292 8.31661 0.001260 0.002222 -0.000923 16.79966 15.04977 6.99440 0.000686 0.002468 0.002520 19.30071 15.05550 4.32498 -0.002621 -0.007440 -0.000573 20.62819 16.05163 7.45549 -0.000281 0.010004 0.003258 19.33066 8.36084 5.00032 -0.005157 0.000689 0.010535 20.16035 8.05519 7.27362 0.005477 -0.000938 0.002077 15.78607 5.79421 5.88890 0.010876 -0.007789 0.001512 16.79312 7.29036 4.20370 0.009308 -0.015167 0.014727 15.76999 8.33967 8.41978 -0.009531 0.008085 0.010025 16.36846 5.96187 8.49787 -0.002489 0.003311 -0.014241 18.13796 8.69833 9.85044 -0.015635 -0.048575 -0.016486 18.75331 7.14377 9.82298 -0.043824 0.026860 -0.016943 18.82671 5.40094 4.17223 0.023957 -0.000966 -0.024547 18.37433 4.42396 5.45350 0.015176 -0.040927 0.011240 ----------------------------------------------------------------------------------- total drift: -0.049885 -0.013354 -0.012637 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1688338533 eV energy without entropy= -383.2192293789 energy(sigma->0) = -383.18563236 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.671 1.492 0.013 2.176 2 0.672 1.505 0.017 2.194 3 0.672 1.504 0.017 2.192 4 0.673 1.500 0.013 2.186 5 0.676 1.524 0.018 2.218 6 0.671 1.504 0.017 2.193 7 0.667 0.960 0.333 1.960 8 0.672 0.958 0.318 1.948 9 0.678 0.962 0.267 1.906 10 0.681 0.993 0.242 1.916 11 0.679 0.984 0.237 1.900 12 0.667 0.971 0.342 1.980 13 0.672 0.960 0.318 1.950 14 0.674 0.967 0.275 1.915 15 0.679 0.981 0.236 1.896 16 0.680 0.979 0.237 1.896 17 1.244 2.950 0.010 4.204 18 1.236 2.971 0.005 4.212 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.200 21 1.244 2.946 0.010 4.200 22 1.234 2.979 0.005 4.218 23 1.242 2.952 0.010 4.204 24 1.245 2.945 0.010 4.200 25 0.974 2.201 0.006 3.181 26 0.963 2.237 0.014 3.215 27 0.971 2.230 0.015 3.216 28 0.975 2.197 0.006 3.177 29 0.961 2.238 0.014 3.213 30 0.964 2.235 0.014 3.213 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.155 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 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.151 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.151 0.001 0.000 0.151 45 0.153 0.001 0.000 0.154 46 0.152 0.001 0.000 0.153 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 0.160 0.004 0.000 0.164 51 0.162 0.004 0.000 0.166 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.148 0.006 0.000 0.154 55 0.163 0.002 0.000 0.165 56 0.163 0.003 0.000 0.166 57 0.162 0.002 0.000 0.164 58 0.161 0.002 0.000 0.164 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 0.152 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 0.153 68 0.152 0.001 0.000 0.152 69 0.161 0.004 0.000 0.165 70 0.161 0.004 0.000 0.165 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.166 -------------------------------------------------- tot 33.12 55.83 3.05 92.00 total amount of memory used by VASP MPI-rank0 563016. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7984. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 729.026 User time (sec): 656.544 System time (sec): 72.482 Elapsed time (sec): 731.752 Maximum memory used (kb): 1305176. Average memory used (kb): N/A Minor page faults: 393514 Major page faults: 0 Voluntary context switches: 13262