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 2024.09.26 23:48:02 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.075 0.982 0.642- 2 0.963 0.654 0.780- 3 0.485 0.403 0.435- 4 0.078 0.319 0.778- 5 0.251 0.062 0.491- 6 0.433 0.122 0.837- 7 0.198 0.006 0.816- 8 0.798 0.116 0.585- 20 1.24 9 0.030 0.759 0.330- 10 0.126 0.468 0.388- 11 0.085 0.627 0.311- 12 0.504 0.658 0.173- 13 0.341 0.136 0.398- 14 0.840 0.897 0.813- 15 0.112 0.806 0.058- 16 0.272 0.745 0.339- 17 0.297 0.552 0.738- 18 0.672 0.759 0.834- 19 0.988 0.323 0.534- 20 0.832 0.195 0.636- 8 1.24 21 0.676 0.313 0.463- 22 0.785 0.183 0.370- 23 0.032 0.905 0.752- 24 0.821 0.351 0.779- 25 0.889 0.779 0.689- 26 0.498 0.813 0.740- 27 0.459 0.658 0.737- 28 0.859 0.003 0.348- 29 0.568 0.195 0.314- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.074792690 0.982099900 0.641832730 0.963063300 0.654178950 0.779811760 0.485255740 0.402553000 0.435159360 0.077678530 0.319437510 0.777783240 0.250734680 0.062176580 0.491470330 0.432621310 0.121971930 0.837068620 0.197591140 0.006225710 0.815594660 0.798250990 0.115828690 0.585332560 0.030389600 0.758966580 0.330107990 0.126258460 0.468339670 0.387694640 0.085029710 0.627117010 0.310755230 0.503841780 0.657894120 0.173224980 0.340625930 0.135960680 0.398273190 0.840181190 0.897020900 0.813236380 0.111950910 0.806238540 0.058151300 0.272310640 0.745131500 0.338538820 0.296724080 0.551900870 0.737744520 0.671534070 0.758847520 0.833618320 0.988135370 0.322554320 0.534430360 0.831935410 0.195443200 0.635550050 0.675774990 0.313096170 0.462925300 0.784617550 0.182601650 0.369576010 0.032495890 0.905464940 0.752106300 0.821068610 0.351219690 0.779133530 0.888937140 0.779093960 0.688640580 0.497860850 0.812659190 0.739512350 0.459104420 0.658439120 0.736770340 0.858722510 0.003315440 0.348133210 0.567806450 0.194958630 0.314235290 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 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= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.07479269 0.98209990 0.64183273 0.96306330 0.65417895 0.77981176 0.48525574 0.40255300 0.43515936 0.07767853 0.31943751 0.77778324 0.25073468 0.06217658 0.49147033 0.43262131 0.12197193 0.83706862 0.19759114 0.00622571 0.81559466 0.79825099 0.11582869 0.58533256 0.03038960 0.75896658 0.33010799 0.12625846 0.46833967 0.38769464 0.08502971 0.62711701 0.31075523 0.50384178 0.65789412 0.17322498 0.34062593 0.13596068 0.39827319 0.84018119 0.89702090 0.81323638 0.11195091 0.80623854 0.05815130 0.27231064 0.74513150 0.33853882 0.29672408 0.55190087 0.73774452 0.67153407 0.75884752 0.83361832 0.98813537 0.32255432 0.53443036 0.83193541 0.19544320 0.63555005 0.67577499 0.31309617 0.46292530 0.78461755 0.18260165 0.36957601 0.03249589 0.90546494 0.75210630 0.82106861 0.35121969 0.77913353 0.88893714 0.77909396 0.68864058 0.49786085 0.81265919 0.73951235 0.45910442 0.65843912 0.73677034 0.85872251 0.00331544 0.34813321 0.56780645 0.19495863 0.31423529 position of ions in cartesian coordinates (Angst): 1.12189035 11.78519880 7.70199276 14.44594950 7.85014740 9.35774112 7.27883610 4.83063600 5.22191232 1.16517795 3.83325012 9.33339888 3.76102020 0.74611896 5.89764396 6.48931965 1.46366316 10.04482344 2.96386710 0.07470852 9.78713592 11.97376485 1.38994428 7.02399072 0.45584400 9.10759896 3.96129588 1.89387690 5.62007604 4.65233568 1.27544565 7.52540412 3.72906276 7.55762670 7.89472944 2.07869976 5.10938895 1.63152816 4.77927828 12.60271785 10.76425080 9.75883656 1.67926365 9.67486248 0.69781560 4.08465960 8.94157800 4.06246584 4.45086120 6.62281044 8.85293424 10.07301105 9.10617024 10.00341984 14.82203055 3.87065184 6.41316432 12.47903115 2.34531840 7.62660060 10.13662485 3.75715404 5.55510360 11.76926325 2.19121980 4.43491212 0.48743835 10.86557928 9.02527560 12.31602915 4.21463628 9.34960236 13.33405710 9.34912752 8.26368696 7.46791275 9.75191028 8.87414820 6.88656630 7.90126944 8.84124408 12.88083765 0.03978528 4.17759852 8.51709675 2.33950356 3.77082348 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 4339 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) : 0.2849302E+03 (-0.1424430E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1269.36997218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.61076728 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.02836755 eigenvalues EBANDS = -228.61982190 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 284.93016646 eV energy without entropy = 284.90179892 energy(sigma->0) = 284.92071061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2537594E+03 (-0.2455034E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1269.36997218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.61076728 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01916994 eigenvalues EBANDS = -482.33170250 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 31.17074837 eV energy without entropy = 31.18991831 energy(sigma->0) = 31.17713835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 508 total energy-change (2. order) :-0.7388033E+02 (-0.6336189E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1269.36997218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.61076728 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06280877 eigenvalues EBANDS = -556.29401167 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.70958209 eV energy without entropy = -42.77239086 energy(sigma->0) = -42.73051834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1446769E+02 (-0.1093723E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1269.36997218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.61076728 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.18347006 eigenvalues EBANDS = -570.51542112 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.17727037 eV energy without entropy = -56.99380031 energy(sigma->0) = -57.11611369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1700593E+01 (-0.1599132E+01) number of electron 63.9999930 magnetization augmentation part 0.7892907 magnetization Broyden mixing: rms(total) = 0.26072E+01 rms(broyden)= 0.26059E+01 rms(prec ) = 0.37061E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1269.36997218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.61076728 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17533509 eigenvalues EBANDS = -572.22414958 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87786386 eV energy without entropy = -58.70252877 energy(sigma->0) = -58.81941883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5637851E+02 (-0.6619832E+02) number of electron 63.9999998 magnetization augmentation part -2.1262780 magnetization Broyden mixing: rms(total) = 0.47554E+01 rms(broyden)= 0.47527E+01 rms(prec ) = 0.64546E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3402 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1414.85491087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.73150330 PAW double counting = 1869.92972036 -1770.68244929 entropy T*S EENTRO = -0.01148839 eigenvalues EBANDS = -490.63018764 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -115.25637693 eV energy without entropy = -115.24488854 energy(sigma->0) = -115.25254747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 553 total energy-change (2. order) : 0.6236139E+02 (-0.6263151E+01) number of electron 63.9999979 magnetization augmentation part -1.0966965 magnetization Broyden mixing: rms(total) = 0.27394E+01 rms(broyden)= 0.27384E+01 rms(prec ) = 0.37327E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2526 0.2526 0.2526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1315.00605134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.10881572 PAW double counting = 1733.67145188 -1633.71643057 entropy T*S EENTRO = 0.04829714 eigenvalues EBANDS = -524.26250714 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -52.89498872 eV energy without entropy = -52.94328586 energy(sigma->0) = -52.91108776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.6767734E+01 (-0.3429209E+01) number of electron 63.9999962 magnetization augmentation part -0.8705694 magnetization Broyden mixing: rms(total) = 0.24021E+01 rms(broyden)= 0.24017E+01 rms(prec ) = 0.33045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2965 0.3598 0.2648 0.2648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1309.81769093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.80643276 PAW double counting = 1730.67472039 -1630.67653778 entropy T*S EENTRO = 0.05423557 eigenvalues EBANDS = -522.42985000 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.12725440 eV energy without entropy = -46.18148997 energy(sigma->0) = -46.14533292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.2447983E+01 (-0.5924695E+00) number of electron 63.9999961 magnetization augmentation part -1.0822698 magnetization Broyden mixing: rms(total) = 0.23216E+01 rms(broyden)= 0.23211E+01 rms(prec ) = 0.31854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3006 0.3332 0.3332 0.2680 0.2680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1312.23871581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.89961766 PAW double counting = 1715.41742844 -1615.44925208 entropy T*S EENTRO = 0.06609466 eigenvalues EBANDS = -517.63587937 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.67927090 eV energy without entropy = -43.74536556 energy(sigma->0) = -43.70130245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 673 total energy-change (2. order) : 0.2542193E+01 (-0.3117095E+00) number of electron 63.9999999 magnetization augmentation part -1.5852610 magnetization Broyden mixing: rms(total) = 0.27782E+01 rms(broyden)= 0.27764E+01 rms(prec ) = 0.37165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3181 0.3912 0.3912 0.3319 0.3319 0.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1308.48630226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.71753766 PAW double counting = 1685.84782750 -1585.85052556 entropy T*S EENTRO = -0.09822682 eigenvalues EBANDS = -518.52882431 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -41.13707819 eV energy without entropy = -41.03885137 energy(sigma->0) = -41.10433592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1560400E+01 (-0.4787480E+01) number of electron 63.9999939 magnetization augmentation part -0.1439995 magnetization Broyden mixing: rms(total) = 0.19010E+01 rms(broyden)= 0.18980E+01 rms(prec ) = 0.26578E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3224 0.4749 0.4749 0.2967 0.2967 0.3021 0.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1294.87477075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.00465937 PAW double counting = 1653.22681882 -1553.06496622 entropy T*S EENTRO = -0.08355708 eigenvalues EBANDS = -533.16709792 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.69747818 eV energy without entropy = -42.61392110 energy(sigma->0) = -42.66962582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.1118402E+01 (-0.1529603E+01) number of electron 63.9999933 magnetization augmentation part 0.2786983 magnetization Broyden mixing: rms(total) = 0.22359E+01 rms(broyden)= 0.22348E+01 rms(prec ) = 0.31364E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3674 0.9669 0.3214 0.3214 0.3215 0.3215 0.2160 0.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1288.93256437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.42103929 PAW double counting = 1640.63363069 -1540.42322012 entropy T*S EENTRO = -0.01735266 eigenvalues EBANDS = -539.75884865 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.81588021 eV energy without entropy = -43.79852755 energy(sigma->0) = -43.81009599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4079781E+01 (-0.5334560E+00) number of electron 63.9999967 magnetization augmentation part -0.9233997 magnetization Broyden mixing: rms(total) = 0.19607E+01 rms(broyden)= 0.19586E+01 rms(prec ) = 0.26169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3597 1.0889 0.3266 0.3266 0.3033 0.3033 0.2696 0.1440 0.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1301.21028697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.91051696 PAW double counting = 1700.41829175 -1600.30365298 entropy T*S EENTRO = -0.20855593 eigenvalues EBANDS = -523.60384738 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.73609895 eV energy without entropy = -39.52754301 energy(sigma->0) = -39.66658030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) : 0.3643079E+00 (-0.2861483E+00) number of electron 63.9999973 magnetization augmentation part -0.7840401 magnetization Broyden mixing: rms(total) = 0.10969E+01 rms(broyden)= 0.10952E+01 rms(prec ) = 0.14984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3480 1.1586 0.3316 0.3316 0.3280 0.2969 0.2969 0.1090 0.1397 0.1397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1300.87373498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.80203430 PAW double counting = 1708.04366330 -1607.91018431 entropy T*S EENTRO = -0.24401292 eigenvalues EBANDS = -523.45099203 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.37179106 eV energy without entropy = -39.12777814 energy(sigma->0) = -39.29045342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.4497480E+00 (-0.3173039E+00) number of electron 63.9999932 magnetization augmentation part -0.6769785 magnetization Broyden mixing: rms(total) = 0.16299E+01 rms(broyden)= 0.16277E+01 rms(prec ) = 0.23090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3398 1.0847 0.3318 0.3318 0.3920 0.3920 0.2800 0.2800 0.1396 0.1182 0.0483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1301.13468020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.76500025 PAW double counting = 1715.48377275 -1615.34424596 entropy T*S EENTRO = -0.09857401 eigenvalues EBANDS = -523.75424746 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.82153903 eV energy without entropy = -39.72296502 energy(sigma->0) = -39.78868103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.1369264E-01 (-0.2689482E+00) number of electron 63.9999947 magnetization augmentation part -0.6671085 magnetization Broyden mixing: rms(total) = 0.17054E+01 rms(broyden)= 0.17039E+01 rms(prec ) = 0.23839E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3709 1.0605 1.0605 0.3238 0.3238 0.2975 0.2975 0.3072 0.1309 0.1309 0.0933 0.0539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1300.72349004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.69832602 PAW double counting = 1721.68617091 -1621.54758512 entropy T*S EENTRO = 0.01512762 eigenvalues EBANDS = -524.19783137 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.80784639 eV energy without entropy = -39.82297401 energy(sigma->0) = -39.81288893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) : 0.1614014E+00 (-0.4401722E+00) number of electron 63.9999941 magnetization augmentation part -0.1684804 magnetization Broyden mixing: rms(total) = 0.10286E+01 rms(broyden)= 0.10263E+01 rms(prec ) = 0.14535E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3991 1.6346 0.9586 0.3241 0.3241 0.2848 0.2848 0.2895 0.2895 0.1234 0.1234 0.0991 0.0528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1297.15640035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.33800955 PAW double counting = 1713.41511275 -1613.25184323 entropy T*S EENTRO = -0.13876314 eigenvalues EBANDS = -527.11399615 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.64644497 eV energy without entropy = -39.50768183 energy(sigma->0) = -39.60019059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.3920469E+00 (-0.9454094E-01) number of electron 63.9999950 magnetization augmentation part -0.3729363 magnetization Broyden mixing: rms(total) = 0.92695E+00 rms(broyden)= 0.92649E+00 rms(prec ) = 0.12964E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4177 1.8634 0.9487 0.3250 0.3250 0.3761 0.3761 0.2679 0.2679 0.2863 0.1218 0.1218 0.0980 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1297.80065404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.23790225 PAW double counting = 1720.70680979 -1620.52899204 entropy T*S EENTRO = -0.14057431 eigenvalues EBANDS = -525.99032537 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.25439812 eV energy without entropy = -39.11382381 energy(sigma->0) = -39.20754002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8686534E-01 (-0.5210603E-01) number of electron 63.9999957 magnetization augmentation part -0.4880030 magnetization Broyden mixing: rms(total) = 0.73557E+00 rms(broyden)= 0.73541E+00 rms(prec ) = 0.10167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4340 1.9399 1.1616 0.3257 0.3257 0.4689 0.4689 0.2760 0.2760 0.2918 0.1495 0.1204 0.1204 0.0988 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1297.98449395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.18878114 PAW double counting = 1721.07011640 -1620.89393089 entropy T*S EENTRO = -0.21153265 eigenvalues EBANDS = -525.59790843 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16753277 eV energy without entropy = -38.95600013 energy(sigma->0) = -39.09702189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3978057E-01 (-0.3524876E-01) number of electron 63.9999951 magnetization augmentation part -0.4184757 magnetization Broyden mixing: rms(total) = 0.45569E+00 rms(broyden)= 0.45474E+00 rms(prec ) = 0.64903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4274 1.9037 1.2950 0.4943 0.4943 0.3256 0.3256 0.2833 0.2833 0.2883 0.1813 0.1355 0.1251 0.1251 0.0979 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1297.09508664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.08016394 PAW double counting = 1716.52018709 -1616.34844924 entropy T*S EENTRO = -0.24473650 eigenvalues EBANDS = -526.30126646 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12775221 eV energy without entropy = -38.88301570 energy(sigma->0) = -39.04617337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 515 total energy-change (2. order) : 0.6675467E-02 (-0.9822238E-02) number of electron 63.9999950 magnetization augmentation part -0.4307374 magnetization Broyden mixing: rms(total) = 0.32783E+00 rms(broyden)= 0.32746E+00 rms(prec ) = 0.46298E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4477 1.9800 1.4676 0.3255 0.3255 0.5076 0.5076 0.4541 0.2802 0.2802 0.3071 0.1987 0.1236 0.1236 0.1318 0.0981 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.98432697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.03392436 PAW double counting = 1715.71523521 -1615.54578506 entropy T*S EENTRO = -0.25491250 eigenvalues EBANDS = -526.34664738 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12107674 eV energy without entropy = -38.86616424 energy(sigma->0) = -39.03610591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2594254E-01 (-0.3066466E-01) number of electron 63.9999964 magnetization augmentation part -0.6052400 magnetization Broyden mixing: rms(total) = 0.57000E+00 rms(broyden)= 0.56939E+00 rms(prec ) = 0.77586E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4437 1.9349 1.5742 0.5891 0.5891 0.3255 0.3255 0.3899 0.3487 0.2805 0.2805 0.2281 0.1592 0.1229 0.1229 0.1214 0.0982 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1297.24402201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.99771897 PAW double counting = 1712.72568641 -1612.56163421 entropy T*S EENTRO = -0.32525239 eigenvalues EBANDS = -526.00095165 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14701928 eV energy without entropy = -38.82176689 energy(sigma->0) = -39.03860182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.9289199E-01 (-0.1121036E-01) number of electron 63.9999965 magnetization augmentation part -0.5841815 magnetization Broyden mixing: rms(total) = 0.11102E+01 rms(broyden)= 0.11100E+01 rms(prec ) = 0.15177E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4241 1.9353 1.5888 0.5605 0.5605 0.3255 0.3255 0.4395 0.3315 0.2807 0.2807 0.2224 0.1671 0.1237 0.1237 0.1252 0.0981 0.0525 0.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.80099654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98057679 PAW double counting = 1709.23049303 -1609.06206520 entropy T*S EENTRO = -0.27733833 eigenvalues EBANDS = -526.57201663 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.23991128 eV energy without entropy = -38.96257295 energy(sigma->0) = -39.14746517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.2755406E-01 (-0.3336299E-03) number of electron 63.9999966 magnetization augmentation part -0.5863106 magnetization Broyden mixing: rms(total) = 0.11257E+01 rms(broyden)= 0.11257E+01 rms(prec ) = 0.15381E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4125 1.9471 1.5941 0.5689 0.5689 0.3254 0.3254 0.4092 0.3558 0.2802 0.2802 0.2130 0.1413 0.1413 0.1634 0.1236 0.1236 0.1255 0.0981 0.0525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.80547314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.00026607 PAW double counting = 1709.22223238 -1609.05397068 entropy T*S EENTRO = -0.27614556 eigenvalues EBANDS = -526.56070187 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.21235721 eV energy without entropy = -38.93621165 energy(sigma->0) = -39.12030869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) : 0.4465013E-01 (-0.8423127E-03) number of electron 63.9999965 magnetization augmentation part -0.5820089 magnetization Broyden mixing: rms(total) = 0.97092E+00 rms(broyden)= 0.97091E+00 rms(prec ) = 0.13253E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4384 1.8628 1.8628 0.5103 0.5103 0.3258 0.3258 0.4661 0.4661 0.4042 0.4042 0.2812 0.2812 0.2329 0.1898 0.0525 0.1253 0.1253 0.0981 0.1243 0.1180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.79681570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.99902175 PAW double counting = 1709.30784206 -1609.13766793 entropy T*S EENTRO = -0.29456182 eigenvalues EBANDS = -526.50696105 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16770708 eV energy without entropy = -38.87314526 energy(sigma->0) = -39.06951981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.5589248E-01 (-0.9067736E-02) number of electron 63.9999959 magnetization augmentation part -0.5500461 magnetization Broyden mixing: rms(total) = 0.48171E+00 rms(broyden)= 0.48125E+00 rms(prec ) = 0.65687E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4519 2.0081 1.7601 0.8276 0.8276 0.3257 0.3257 0.4525 0.4525 0.3337 0.2891 0.2891 0.2852 0.2852 0.1900 0.1900 0.0525 0.1249 0.1249 0.0981 0.1276 0.1186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.72848927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.96511409 PAW double counting = 1709.29577410 -1609.12190844 entropy T*S EENTRO = -0.30615639 eigenvalues EBANDS = -526.47758429 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11181460 eV energy without entropy = -38.80565821 energy(sigma->0) = -39.00976247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.5708148E-01 (-0.3130078E-01) number of electron 63.9999955 magnetization augmentation part -0.6360033 magnetization Broyden mixing: rms(total) = 0.56723E+00 rms(broyden)= 0.56581E+00 rms(prec ) = 0.78922E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4578 1.9865 1.7442 0.9533 0.9533 0.5293 0.5293 0.3257 0.3257 0.3085 0.3085 0.2819 0.2819 0.2911 0.2911 0.0525 0.1654 0.0981 0.1363 0.1363 0.1249 0.1249 0.1233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1297.27372613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.95473164 PAW double counting = 1712.58402122 -1612.40868375 entropy T*S EENTRO = -0.29070346 eigenvalues EBANDS = -525.99597119 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16889608 eV energy without entropy = -38.87819262 energy(sigma->0) = -39.07199493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.6943528E-01 (-0.8963380E-02) number of electron 63.9999950 magnetization augmentation part -0.5802624 magnetization Broyden mixing: rms(total) = 0.90768E+00 rms(broyden)= 0.90744E+00 rms(prec ) = 0.12527E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4521 2.1042 1.3378 1.3378 0.6960 0.6960 0.3257 0.3257 0.3666 0.3666 0.3910 0.2804 0.2804 0.3097 0.3097 0.2861 0.0525 0.1733 0.1601 0.0981 0.1251 0.1251 0.1302 0.1204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1297.17193376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.94773887 PAW double counting = 1713.98272967 -1613.80407202 entropy T*S EENTRO = -0.21919185 eigenvalues EBANDS = -526.23503786 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.23833136 eV energy without entropy = -39.01913950 energy(sigma->0) = -39.16526741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) : 0.7310524E-01 (-0.3832083E-02) number of electron 63.9999954 magnetization augmentation part -0.6247007 magnetization Broyden mixing: rms(total) = 0.68006E+00 rms(broyden)= 0.68003E+00 rms(prec ) = 0.94047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4700 1.9017 1.7633 1.1315 0.8369 0.7094 0.7094 0.3257 0.3257 0.4215 0.4215 0.3447 0.3447 0.2817 0.2817 0.2951 0.2172 0.0525 0.1666 0.0981 0.1254 0.1254 0.1408 0.1378 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1297.38978067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97479505 PAW double counting = 1713.71018762 -1613.53612655 entropy T*S EENTRO = -0.26065865 eigenvalues EBANDS = -525.92507852 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16522612 eV energy without entropy = -38.90456747 energy(sigma->0) = -39.07833990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3746489E-01 (-0.1512626E-01) number of electron 63.9999951 magnetization augmentation part -0.4771144 magnetization Broyden mixing: rms(total) = 0.39741E+00 rms(broyden)= 0.39690E+00 rms(prec ) = 0.54057E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4828 2.0651 2.0651 1.0448 0.8110 0.8110 0.8661 0.3257 0.3257 0.3958 0.3958 0.3584 0.3584 0.2801 0.2801 0.2822 0.2822 0.0525 0.1746 0.0981 0.1472 0.1472 0.1253 0.1253 0.1317 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.68621111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.93718970 PAW double counting = 1711.45379244 -1611.28083729 entropy T*S EENTRO = -0.26207706 eigenvalues EBANDS = -526.55105351 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.12776123 eV energy without entropy = -38.86568416 energy(sigma->0) = -39.04040220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.4294803E-01 (-0.1658144E-02) number of electron 63.9999950 magnetization augmentation part -0.5140788 magnetization Broyden mixing: rms(total) = 0.57451E+00 rms(broyden)= 0.57448E+00 rms(prec ) = 0.78803E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5001 2.2327 2.2327 0.9311 0.9311 0.9060 0.9060 0.3257 0.3257 0.4570 0.4570 0.3562 0.3562 0.2814 0.2814 0.2895 0.2895 0.2949 0.0525 0.1896 0.0981 0.1253 0.1253 0.1502 0.1502 0.1348 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.83389450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92116075 PAW double counting = 1712.77694181 -1612.60766623 entropy T*S EENTRO = -0.24795791 eigenvalues EBANDS = -526.44072877 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.17070925 eV energy without entropy = -38.92275135 energy(sigma->0) = -39.08805662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.2255178E-01 (-0.4391467E-02) number of electron 63.9999951 magnetization augmentation part -0.4471065 magnetization Broyden mixing: rms(total) = 0.38230E+00 rms(broyden)= 0.38206E+00 rms(prec ) = 0.51755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5037 2.3931 2.1886 1.0368 1.0368 0.8029 0.8029 0.5131 0.5131 0.3257 0.3257 0.3920 0.3920 0.3273 0.3273 0.2817 0.2817 0.3071 0.2189 0.0525 0.1824 0.0981 0.1462 0.1462 0.1253 0.1253 0.1340 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.40733938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.89296735 PAW double counting = 1711.28281050 -1611.11315364 entropy T*S EENTRO = -0.25975388 eigenvalues EBANDS = -526.80512402 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14815748 eV energy without entropy = -38.88840360 energy(sigma->0) = -39.06157285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.3574950E-02 (-0.1732092E-02) number of electron 63.9999954 magnetization augmentation part -0.4883069 magnetization Broyden mixing: rms(total) = 0.23709E+00 rms(broyden)= 0.23697E+00 rms(prec ) = 0.32213E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5445 2.7953 2.0733 1.2863 1.2863 1.0177 0.6738 0.6738 0.6249 0.3257 0.3257 0.3834 0.3834 0.4315 0.3551 0.3551 0.2811 0.2811 0.2995 0.2563 0.0525 0.1850 0.0981 0.1477 0.1477 0.1253 0.1253 0.1344 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.50977851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.88399149 PAW double counting = 1711.48093163 -1611.31414755 entropy T*S EENTRO = -0.27995156 eigenvalues EBANDS = -526.66706363 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14458253 eV energy without entropy = -38.86463097 energy(sigma->0) = -39.05126534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.1955971E-02 (-0.3774015E-02) number of electron 63.9999956 magnetization augmentation part -0.5678631 magnetization Broyden mixing: rms(total) = 0.37288E-01 rms(broyden)= 0.35889E-01 rms(prec ) = 0.50766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5531 2.9661 2.1230 1.3398 1.3398 0.7871 0.7871 0.7552 0.7552 0.3257 0.3257 0.4804 0.3869 0.3869 0.3669 0.3669 0.2811 0.2811 0.2971 0.2971 0.2509 0.0525 0.1862 0.0981 0.1478 0.1478 0.1253 0.1253 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.70434596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.88519220 PAW double counting = 1712.05933030 -1611.89550545 entropy T*S EENTRO = -0.31254021 eigenvalues EBANDS = -526.43619304 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14262656 eV energy without entropy = -38.83008635 energy(sigma->0) = -39.03844649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.5999417E-02 (-0.2204197E-03) number of electron 63.9999956 magnetization augmentation part -0.5510838 magnetization Broyden mixing: rms(total) = 0.23202E-01 rms(broyden)= 0.23087E-01 rms(prec ) = 0.32683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5740 3.2898 1.9602 1.4235 1.3069 1.3069 0.7890 0.7890 0.6108 0.6108 0.3257 0.3257 0.3861 0.3861 0.3647 0.3647 0.3639 0.3639 0.2810 0.2810 0.2948 0.2559 0.0525 0.1857 0.0981 0.1478 0.1478 0.1253 0.1253 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.56871181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.86843997 PAW double counting = 1712.40350322 -1612.23902358 entropy T*S EENTRO = -0.30691033 eigenvalues EBANDS = -526.56735904 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14862597 eV energy without entropy = -38.84171565 energy(sigma->0) = -39.04632253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2000903E-02 (-0.3070467E-03) number of electron 63.9999956 magnetization augmentation part -0.5573651 magnetization Broyden mixing: rms(total) = 0.99313E-01 rms(broyden)= 0.99254E-01 rms(prec ) = 0.13775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5976 3.6200 2.1408 1.2507 1.2507 1.3094 1.3094 0.6705 0.6705 0.6192 0.6192 0.3257 0.3257 0.3849 0.3849 0.4133 0.3552 0.3552 0.2811 0.2811 0.2987 0.2667 0.2538 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.50807470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.86203350 PAW double counting = 1712.62398423 -1612.45694436 entropy T*S EENTRO = -0.31229178 eigenvalues EBANDS = -526.62076936 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15062688 eV energy without entropy = -38.83833510 energy(sigma->0) = -39.04652962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) : 0.1099801E-02 (-0.1880866E-03) number of electron 63.9999956 magnetization augmentation part -0.5505311 magnetization Broyden mixing: rms(total) = 0.38016E-01 rms(broyden)= 0.37970E-01 rms(prec ) = 0.54430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6120 3.7599 2.2689 1.3855 1.3855 1.2683 1.2683 0.6676 0.6676 0.7038 0.5933 0.5933 0.3257 0.3257 0.3851 0.3851 0.3558 0.3558 0.3661 0.2811 0.2811 0.2847 0.2847 0.2506 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.47633981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85695426 PAW double counting = 1713.12135523 -1612.95341679 entropy T*S EENTRO = -0.30802609 eigenvalues EBANDS = -526.65148947 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.14952708 eV energy without entropy = -38.84150098 energy(sigma->0) = -39.04685171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.6381660E-03 (-0.1023950E-03) number of electron 63.9999956 magnetization augmentation part -0.5457918 magnetization Broyden mixing: rms(total) = 0.30568E-01 rms(broyden)= 0.30490E-01 rms(prec ) = 0.41217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6510 4.1651 2.5884 1.5864 1.2798 1.2798 1.2390 1.2390 0.6810 0.6810 0.6171 0.6171 0.3257 0.3257 0.3854 0.3854 0.4725 0.3593 0.3593 0.3722 0.2811 0.2811 0.2980 0.2727 0.2510 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.45771988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85452404 PAW double counting = 1713.31196357 -1613.14268055 entropy T*S EENTRO = -0.30488770 eigenvalues EBANDS = -526.67280032 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15016524 eV energy without entropy = -38.84527754 energy(sigma->0) = -39.04853601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 500 total energy-change (2. order) :-0.7716904E-03 (-0.2199019E-03) number of electron 63.9999957 magnetization augmentation part -0.5557853 magnetization Broyden mixing: rms(total) = 0.56063E-01 rms(broyden)= 0.56019E-01 rms(prec ) = 0.77903E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6596 4.3373 2.6567 1.5370 1.5370 1.2791 1.2791 0.8764 0.8764 0.6899 0.6899 0.5989 0.5989 0.3257 0.3257 0.3854 0.3854 0.4454 0.3577 0.3577 0.3624 0.2811 0.2811 0.2958 0.2757 0.2505 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.47787435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85507555 PAW double counting = 1713.27882723 -1613.10913744 entropy T*S EENTRO = -0.30896517 eigenvalues EBANDS = -526.65029835 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15093693 eV energy without entropy = -38.84197176 energy(sigma->0) = -39.04794854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) : 0.5784380E-03 (-0.9789861E-04) number of electron 63.9999956 magnetization augmentation part -0.5550854 magnetization Broyden mixing: rms(total) = 0.78805E-02 rms(broyden)= 0.77241E-02 rms(prec ) = 0.11298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6903 4.6006 2.6414 1.8192 1.4453 1.4453 1.2684 1.2684 0.8682 0.8682 0.6711 0.6711 0.3257 0.3257 0.5527 0.5527 0.3853 0.3853 0.4621 0.3584 0.3584 0.3641 0.2811 0.2811 0.2967 0.2753 0.2507 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.49321160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85632134 PAW double counting = 1713.28006163 -1613.10962055 entropy T*S EENTRO = -0.30745190 eigenvalues EBANDS = -526.63789301 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15035849 eV energy without entropy = -38.84290659 energy(sigma->0) = -39.04787453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 402 total energy-change (2. order) :-0.4292280E-03 (-0.7402603E-05) number of electron 63.9999956 magnetization augmentation part -0.5543213 magnetization Broyden mixing: rms(total) = 0.75937E-02 rms(broyden)= 0.75708E-02 rms(prec ) = 0.10725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7170 4.7610 2.8521 2.1450 1.5463 1.5463 1.2694 1.2694 0.9405 0.9405 0.6710 0.6710 0.3257 0.3257 0.5923 0.5824 0.5824 0.3853 0.3853 0.4116 0.3582 0.3582 0.3697 0.2811 0.2811 0.2965 0.2753 0.2507 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.49987734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85692829 PAW double counting = 1713.24687006 -1613.07602104 entropy T*S EENTRO = -0.30740067 eigenvalues EBANDS = -526.63272263 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15078772 eV energy without entropy = -38.84338706 energy(sigma->0) = -39.04832083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 260 total energy-change (2. order) :-0.1061594E-03 (-0.1565106E-04) number of electron 63.9999956 magnetization augmentation part -0.5560605 magnetization Broyden mixing: rms(total) = 0.17904E-01 rms(broyden)= 0.17883E-01 rms(prec ) = 0.24452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7466 4.9915 3.3811 2.0220 2.0220 1.2689 1.2689 1.3109 1.3109 0.8755 0.6705 0.6705 0.6734 0.6734 0.3257 0.3257 0.5148 0.5148 0.3853 0.3853 0.4257 0.3583 0.3583 0.2811 0.2811 0.3671 0.2967 0.2752 0.2507 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.52358628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85883883 PAW double counting = 1713.28694772 -1613.11629783 entropy T*S EENTRO = -0.30703739 eigenvalues EBANDS = -526.61119453 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15089388 eV energy without entropy = -38.84385649 energy(sigma->0) = -39.04854809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 276 total energy-change (2. order) : 0.2401713E-04 (-0.9014122E-05) number of electron 63.9999956 magnetization augmentation part -0.5563071 magnetization Broyden mixing: rms(total) = 0.24073E-02 rms(broyden)= 0.23618E-02 rms(prec ) = 0.31408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7658 5.3663 3.5129 2.0868 1.8508 1.2681 1.2681 1.3608 1.3608 1.1577 0.7577 0.7577 0.6697 0.6697 0.3257 0.3257 0.5614 0.5614 0.3853 0.3853 0.4625 0.2811 0.2811 0.3583 0.3583 0.3973 0.3670 0.2966 0.2752 0.2507 0.0525 0.1858 0.0981 0.1253 0.1253 0.1478 0.1478 0.1343 0.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.53012653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85968010 PAW double counting = 1713.22536801 -1613.05502481 entropy T*S EENTRO = -0.30769834 eigenvalues EBANDS = -526.60450390 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15086986 eV energy without entropy = -38.84317152 energy(sigma->0) = -39.04830375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 230 total energy-change (2. order) :-0.4246408E-04 (-0.4583835E-05) number of electron 63.9999956 magnetization augmentation part -0.5567085 magnetization Broyden mixing: rms(total) = 0.10123E-01 rms(broyden)= 0.10110E-01 rms(prec ) = 0.13731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7805 5.5085 3.6399 2.3905 1.7375 1.7375 1.2692 1.2692 1.1116 1.1116 0.8494 0.8494 0.6672 0.6672 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eigenvalue-minimisations : 230 total energy-change (2. order) : 0.9566656E-05 (-0.2934457E-05) number of electron 63.9999956 magnetization augmentation part -0.5567085 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -455.38455584 -Hartree energ DENC = -1296.54065170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.86059050 PAW double counting = 1713.18810829 -1613.01775983 entropy T*S EENTRO = -0.30811575 eigenvalues EBANDS = -526.59450987 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.15090276 eV energy without entropy = -38.84278701 energy(sigma->0) = -39.04819751 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of 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-.375E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.12189 11.78520 7.70199 0.586179 -1.431628 4.605850 14.44595 7.85015 9.35774 -1.070417 1.508418 -1.117373 7.27884 4.83064 5.22191 0.670480 -0.764502 -0.339978 1.16518 3.83325 9.33340 -0.694046 -0.202431 -1.128013 3.76102 0.74612 5.89764 1.369648 0.896040 -0.988091 6.48932 1.46366 10.04482 -0.871422 -0.410925 -0.348258 2.96387 0.07471 9.78714 -1.095651 0.178032 -1.918165 11.97376 1.38994 7.02399 -3.960139 -6.523886 -5.057473 0.45584 9.10760 3.96130 1.599960 -1.684102 -0.663615 1.89388 5.62008 4.65234 -0.321314 0.438471 -0.079114 1.27545 7.52540 3.72906 -0.783858 1.223583 0.437751 7.55763 7.89473 2.07870 -0.048073 -0.025693 0.067403 5.10939 1.63153 4.77928 -1.614227 -1.112142 1.474897 12.60272 10.76425 9.75884 -0.135607 -0.787162 -0.626976 1.67926 9.67486 0.69782 -0.140821 0.033163 0.399646 4.08466 8.94158 4.06247 -0.442974 0.199007 0.014321 4.45086 6.62281 8.85293 0.299036 0.077219 0.016212 10.07301 9.10617 10.00342 0.213379 0.389841 -0.122206 14.82203 3.87065 6.41316 0.580402 0.022197 0.885781 12.47903 2.34532 7.62660 3.758753 6.839491 3.805023 10.13662 3.75715 5.55510 0.122972 -0.665467 -0.225209 11.76926 2.19122 4.43491 0.123794 -0.545802 1.065304 0.48744 10.86558 9.02528 1.271236 1.973715 -2.840383 12.31603 4.21464 9.34960 0.450900 -0.076780 -0.030316 13.33406 9.34913 8.26369 0.907071 -1.007594 1.726108 7.46791 9.75191 8.87415 -0.477686 -2.083773 0.100237 6.88657 7.90127 8.84124 0.213343 1.955964 0.032376 12.88084 0.03979 4.17760 -0.310229 0.842469 0.342203 8.51710 2.33950 3.77082 -0.200688 0.744277 0.512060 ----------------------------------------------------------------------------------- total drift: 0.009956 -0.017471 -0.000325 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.1509027623 eV energy without entropy= -38.8427870127 energy(sigma->0) = -39.04819751 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.123 1.594 0.001 2.718 2 1.137 1.567 0.000 2.705 3 1.141 1.559 0.000 2.700 4 0.960 0.423 0.001 1.384 5 0.947 0.446 0.011 1.404 6 0.947 0.469 0.001 1.417 7 0.940 0.445 0.004 1.389 8 0.923 0.664 0.060 1.648 9 0.934 0.476 0.011 1.422 10 1.324 2.522 0.000 3.847 11 0.115 0.000 0.000 0.116 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.101 0.000 0.000 0.101 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.191 0.001 0.000 0.192 21 0.092 0.000 0.000 0.092 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.093 0.000 0.000 0.093 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.17 0.09 22.57 total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 41.472 User time (sec): 39.489 System time (sec): 1.983 Elapsed time (sec): 41.590 Maximum memory used (kb): 1241848. Average memory used (kb): N/A Minor page faults: 217952 Major page faults: 0 Voluntary context switches: 529