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 2024.09.30 05:55:04 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.474 0.244 0.489- 6 1.63 5 1.65 2 0.558 0.499 0.497- 6 1.64 8 1.65 3 0.281 0.363 0.640- 5 1.63 7 1.65 4 0.190 0.597 0.525- 18 0.97 7 1.66 5 0.327 0.227 0.563- 9 1.48 10 1.48 3 1.63 1 1.65 6 0.602 0.343 0.467- 11 1.49 12 1.50 1 1.63 2 1.64 7 0.245 0.522 0.663- 13 1.49 14 1.51 3 1.65 4 1.66 8 0.563 0.655 0.443- 17 1.48 15 1.50 16 1.50 2 1.65 9 0.338 0.116 0.661- 5 1.48 10 0.226 0.193 0.460- 5 1.48 11 0.645 0.336 0.325- 6 1.49 12 0.710 0.307 0.564- 6 1.50 13 0.134 0.522 0.763- 7 1.49 14 0.369 0.597 0.706- 7 1.51 15 0.476 0.732 0.538- 8 1.50 16 0.510 0.665 0.302- 8 1.50 17 0.702 0.706 0.442- 8 1.48 18 0.260 0.650 0.483- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.474066840 0.243762760 0.489463510 0.558349780 0.498816630 0.497355790 0.281356650 0.362793070 0.640403580 0.190261030 0.596889160 0.524786290 0.327075700 0.226936000 0.562526690 0.601533410 0.343393560 0.467381930 0.244930240 0.522051380 0.662981590 0.562931480 0.654566410 0.442635980 0.338316070 0.116466370 0.660986950 0.225676990 0.192745530 0.459616210 0.644830530 0.335554420 0.325451970 0.710148740 0.307018580 0.563820970 0.134269020 0.522378370 0.762753460 0.368954380 0.596586960 0.705627560 0.475871350 0.732189790 0.537527300 0.509821590 0.664686820 0.302300880 0.702181590 0.705510410 0.442325880 0.259510630 0.650171760 0.483111620 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47406684 0.24376276 0.48946351 0.55834978 0.49881663 0.49735579 0.28135665 0.36279307 0.64040358 0.19026103 0.59688916 0.52478629 0.32707570 0.22693600 0.56252669 0.60153341 0.34339356 0.46738193 0.24493024 0.52205138 0.66298159 0.56293148 0.65456641 0.44263598 0.33831607 0.11646637 0.66098695 0.22567699 0.19274553 0.45961621 0.64483053 0.33555442 0.32545197 0.71014874 0.30701858 0.56382097 0.13426902 0.52237837 0.76275346 0.36895438 0.59658696 0.70562756 0.47587135 0.73218979 0.53752730 0.50982159 0.66468682 0.30230088 0.70218159 0.70551041 0.44232588 0.25951063 0.65017176 0.48311162 position of ions in cartesian coordinates (Angst): 4.74066840 2.43762760 4.89463510 5.58349780 4.98816630 4.97355790 2.81356650 3.62793070 6.40403580 1.90261030 5.96889160 5.24786290 3.27075700 2.26936000 5.62526690 6.01533410 3.43393560 4.67381930 2.44930240 5.22051380 6.62981590 5.62931480 6.54566410 4.42635980 3.38316070 1.16466370 6.60986950 2.25676990 1.92745530 4.59616210 6.44830530 3.35554420 3.25451970 7.10148740 3.07018580 5.63820970 1.34269020 5.22378370 7.62753460 3.68954380 5.96586960 7.05627560 4.75871350 7.32189790 5.37527300 5.09821590 6.64686820 3.02300880 7.02181590 7.05510410 4.42325880 2.59510630 6.50171760 4.83111620 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1336 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3683110E+03 (-0.1430084E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2738.16794632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95900364 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00560784 eigenvalues EBANDS = -269.59004776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.31104922 eV energy without entropy = 368.31665706 energy(sigma->0) = 368.31291850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.3640874E+03 (-0.3502689E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2738.16794632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95900364 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00760342 eigenvalues EBANDS = -633.69070719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.22360105 eV energy without entropy = 4.21599762 energy(sigma->0) = 4.22106657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9968114E+02 (-0.9934648E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2738.16794632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95900364 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01878189 eigenvalues EBANDS = -733.38302624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.45753953 eV energy without entropy = -95.47632142 energy(sigma->0) = -95.46380016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4542009E+01 (-0.4531689E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2738.16794632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95900364 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02572721 eigenvalues EBANDS = -737.93198068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.99954865 eV energy without entropy = -100.02527587 energy(sigma->0) = -100.00812439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9015078E-01 (-0.9010917E-01) number of electron 50.0000016 magnetization augmentation part 2.6670769 magnetization Broyden mixing: rms(total) = 0.22134E+01 rms(broyden)= 0.22124E+01 rms(prec ) = 0.27213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2738.16794632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95900364 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02546926 eigenvalues EBANDS = -738.02187351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.08969943 eV energy without entropy = -100.11516869 energy(sigma->0) = -100.09818919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8533088E+01 (-0.3078512E+01) number of electron 50.0000013 magnetization augmentation part 2.1056715 magnetization Broyden mixing: rms(total) = 0.11652E+01 rms(broyden)= 0.11648E+01 rms(prec ) = 0.12974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 1.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2840.29956675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67550141 PAW double counting = 3096.17210586 -3034.56800516 entropy T*S EENTRO = 0.02405059 eigenvalues EBANDS = -632.58667796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55661131 eV energy without entropy = -91.58066189 energy(sigma->0) = -91.56462817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7936102E+00 (-0.1806241E+00) number of electron 50.0000011 magnetization augmentation part 2.0190892 magnetization Broyden mixing: rms(total) = 0.48130E+00 rms(broyden)= 0.48123E+00 rms(prec ) = 0.58642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 1.1371 1.3799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2866.07184449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73022126 PAW double counting = 4702.96744220 -4641.46479326 entropy T*S EENTRO = 0.02139864 eigenvalues EBANDS = -607.97140616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76300111 eV energy without entropy = -90.78439975 energy(sigma->0) = -90.77013399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3702159E+00 (-0.5270584E-01) number of electron 50.0000012 magnetization augmentation part 2.0419849 magnetization Broyden mixing: rms(total) = 0.16907E+00 rms(broyden)= 0.16905E+00 rms(prec ) = 0.22975E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2110 1.0975 1.0975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2880.94545763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94250396 PAW double counting = 5405.05934342 -5343.56054249 entropy T*S EENTRO = 0.01772498 eigenvalues EBANDS = -593.93233816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39278522 eV energy without entropy = -90.41051020 energy(sigma->0) = -90.39869355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8629343E-01 (-0.1380789E-01) number of electron 50.0000013 magnetization augmentation part 2.0448571 magnetization Broyden mixing: rms(total) = 0.43454E-01 rms(broyden)= 0.43431E-01 rms(prec ) = 0.85803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5143 2.3572 1.1047 1.1047 1.4903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2897.02374852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97015320 PAW double counting = 5721.82260575 -5660.38347755 entropy T*S EENTRO = 0.01655153 eigenvalues EBANDS = -578.73455690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30649179 eV energy without entropy = -90.32304332 energy(sigma->0) = -90.31200897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.6471891E-02 (-0.4375133E-02) number of electron 50.0000013 magnetization augmentation part 2.0344038 magnetization Broyden mixing: rms(total) = 0.31110E-01 rms(broyden)= 0.31095E-01 rms(prec ) = 0.54325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5398 2.2541 2.2541 0.9326 1.1290 1.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2905.58146936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32013271 PAW double counting = 5751.63775526 -5690.21134010 entropy T*S EENTRO = 0.01686634 eigenvalues EBANDS = -570.50794547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30001990 eV energy without entropy = -90.31688624 energy(sigma->0) = -90.30564201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3184996E-02 (-0.6970022E-03) number of electron 50.0000012 magnetization augmentation part 2.0367973 magnetization Broyden mixing: rms(total) = 0.13814E-01 rms(broyden)= 0.13811E-01 rms(prec ) = 0.33626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5429 2.6499 1.9585 1.0635 1.1215 1.2318 1.2318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2906.71045990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27864414 PAW double counting = 5702.99148521 -5641.53261598 entropy T*S EENTRO = 0.01710568 eigenvalues EBANDS = -569.37334475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30320490 eV energy without entropy = -90.32031058 energy(sigma->0) = -90.30890679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2568737E-02 (-0.6305983E-03) number of electron 50.0000013 magnetization augmentation part 2.0402501 magnetization Broyden mixing: rms(total) = 0.11707E-01 rms(broyden)= 0.11698E-01 rms(prec ) = 0.23406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 2.6778 2.5714 0.9569 1.1285 1.1285 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2909.33959478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35779325 PAW double counting = 5702.22063674 -5640.75102676 entropy T*S EENTRO = 0.01700321 eigenvalues EBANDS = -566.83656601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30577364 eV energy without entropy = -90.32277685 energy(sigma->0) = -90.31144137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.2771283E-02 (-0.1343080E-03) number of electron 50.0000013 magnetization augmentation part 2.0394284 magnetization Broyden mixing: rms(total) = 0.77942E-02 rms(broyden)= 0.77932E-02 rms(prec ) = 0.15163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6748 3.4911 2.6053 1.9670 0.9179 1.0839 1.0839 1.1249 1.1249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2910.46919527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34751663 PAW double counting = 5680.63090893 -5619.15650506 entropy T*S EENTRO = 0.01730620 eigenvalues EBANDS = -565.70455705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30854492 eV energy without entropy = -90.32585112 energy(sigma->0) = -90.31431365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.3248682E-02 (-0.1430319E-03) number of electron 50.0000013 magnetization augmentation part 2.0382506 magnetization Broyden mixing: rms(total) = 0.59220E-02 rms(broyden)= 0.59192E-02 rms(prec ) = 0.93698E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7210 4.3918 2.5109 2.3752 1.0287 1.0287 1.1347 1.1347 1.0030 0.8812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2911.98036569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38043010 PAW double counting = 5690.91210680 -5629.43793637 entropy T*S EENTRO = 0.01756222 eigenvalues EBANDS = -564.22957137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31179360 eV energy without entropy = -90.32935582 energy(sigma->0) = -90.31764767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2259627E-02 (-0.4175813E-04) number of electron 50.0000013 magnetization augmentation part 2.0372931 magnetization Broyden mixing: rms(total) = 0.38056E-02 rms(broyden)= 0.38041E-02 rms(prec ) = 0.60097E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8098 5.3190 2.7277 2.2554 1.5407 1.1040 1.1040 1.0886 1.0886 0.9350 0.9350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.50519276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39406776 PAW double counting = 5695.47113882 -5633.99988381 entropy T*S EENTRO = 0.01763341 eigenvalues EBANDS = -563.71779736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31405323 eV energy without entropy = -90.33168664 energy(sigma->0) = -90.31993103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1886173E-02 (-0.8573740E-04) number of electron 50.0000013 magnetization augmentation part 2.0391290 magnetization Broyden mixing: rms(total) = 0.43566E-02 rms(broyden)= 0.43527E-02 rms(prec ) = 0.58473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8879 6.1409 3.0875 2.5292 1.7864 1.0281 1.0281 1.1373 1.1373 1.0644 0.9725 0.8547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.40560317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37572020 PAW double counting = 5689.27538056 -5627.79946171 entropy T*S EENTRO = 0.01773123 eigenvalues EBANDS = -563.80568721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31593940 eV energy without entropy = -90.33367063 energy(sigma->0) = -90.32184981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.6778764E-03 (-0.2372426E-04) number of electron 50.0000013 magnetization augmentation part 2.0387282 magnetization Broyden mixing: rms(total) = 0.19817E-02 rms(broyden)= 0.19806E-02 rms(prec ) = 0.25794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7902 6.3681 3.0010 2.4712 1.8738 0.9874 0.9874 1.1029 1.1029 1.0102 1.0102 0.9087 0.6591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.51902581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37882722 PAW double counting = 5692.91778665 -5631.44311182 entropy T*S EENTRO = 0.01788346 eigenvalues EBANDS = -563.69495767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31661728 eV energy without entropy = -90.33450073 energy(sigma->0) = -90.32257843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.7865383E-04 (-0.5487468E-05) number of electron 50.0000013 magnetization augmentation part 2.0385474 magnetization Broyden mixing: rms(total) = 0.11854E-02 rms(broyden)= 0.11847E-02 rms(prec ) = 0.17037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7709 6.5215 3.0022 2.5108 2.0354 1.0795 1.0795 1.1141 1.1141 0.9672 0.9509 0.9509 0.8477 0.8477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.51388581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37867931 PAW double counting = 5692.97001547 -5631.49554243 entropy T*S EENTRO = 0.01787183 eigenvalues EBANDS = -563.69981501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31669593 eV energy without entropy = -90.33456776 energy(sigma->0) = -90.32265321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.2489070E-03 (-0.3465368E-05) number of electron 50.0000013 magnetization augmentation part 2.0383229 magnetization Broyden mixing: rms(total) = 0.73792E-03 rms(broyden)= 0.73729E-03 rms(prec ) = 0.10819E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8889 7.4901 3.7834 2.5895 2.2475 1.5161 0.9282 0.9282 1.0767 1.0767 1.0795 1.0795 0.9375 0.8997 0.8123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.50853163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37835243 PAW double counting = 5693.66384306 -5632.18954477 entropy T*S EENTRO = 0.01786831 eigenvalues EBANDS = -563.70491292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31694484 eV energy without entropy = -90.33481314 energy(sigma->0) = -90.32290094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1476448E-03 (-0.1239879E-05) number of electron 50.0000013 magnetization augmentation part 2.0383355 magnetization Broyden mixing: rms(total) = 0.54207E-03 rms(broyden)= 0.54199E-03 rms(prec ) = 0.72705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8808 7.5387 4.0437 2.6305 2.4294 1.7523 1.0705 1.0705 0.8944 0.8944 1.1106 1.1106 0.9654 0.9654 0.9069 0.8288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.47719950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37649948 PAW double counting = 5693.28820660 -5631.81352490 entropy T*S EENTRO = 0.01788082 eigenvalues EBANDS = -563.73493568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31709248 eV energy without entropy = -90.33497330 energy(sigma->0) = -90.32305276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.5074995E-04 (-0.1656262E-05) number of electron 50.0000013 magnetization augmentation part 2.0384750 magnetization Broyden mixing: rms(total) = 0.47978E-03 rms(broyden)= 0.47934E-03 rms(prec ) = 0.64121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9228 7.7061 4.5941 2.7351 2.5451 1.5266 1.5266 0.9709 0.9709 1.1226 1.1226 1.1827 1.1827 0.9317 0.8954 0.8758 0.8758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.45201856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37547738 PAW double counting = 5692.69140573 -5631.21640312 entropy T*S EENTRO = 0.01790568 eigenvalues EBANDS = -563.75949105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31714323 eV energy without entropy = -90.33504891 energy(sigma->0) = -90.32311179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1750808E-04 (-0.5707716E-06) number of electron 50.0000013 magnetization augmentation part 2.0384420 magnetization Broyden mixing: rms(total) = 0.26322E-03 rms(broyden)= 0.26291E-03 rms(prec ) = 0.32563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8807 7.8727 4.6184 2.8775 2.5218 1.9251 0.9872 0.9872 1.1254 1.1254 1.1527 1.1527 1.1743 0.9842 0.8938 0.8938 0.8395 0.8395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.46051274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37600743 PAW double counting = 5692.87692416 -5631.40226506 entropy T*S EENTRO = 0.01795650 eigenvalues EBANDS = -563.75125173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31716074 eV energy without entropy = -90.33511724 energy(sigma->0) = -90.32314624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2437930E-05 (-0.2823483E-06) number of electron 50.0000013 magnetization augmentation part 2.0384420 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 943.39082951 -Hartree energ DENC = -2912.46456141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37629588 PAW double counting = 5692.89584034 -5631.42125419 entropy T*S EENTRO = 0.01795860 eigenvalues EBANDS = -563.74742310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31716318 eV energy without entropy = -90.33512178 energy(sigma->0) = -90.32314938 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7394 2 -79.7654 3 -79.6058 4 -79.5614 5 -93.0938 6 -93.1528 7 -92.9529 8 -92.9599 9 -39.6157 10 -39.6164 11 -39.7113 12 -39.6434 13 -39.5317 14 -39.4632 15 -39.9747 16 -39.8623 17 -39.9300 18 -43.9289 E-fermi : -5.7407 XC(G=0): -2.6323 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2180 2.00000 2 -24.0333 2.00000 3 -23.6815 2.00000 4 -23.3538 2.00000 5 -14.0808 2.00000 6 -13.4508 2.00000 7 -12.4957 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0.392E+02 0.195E+02 -.725E+01 0.866E-03 -.679E-02 -.187E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74067 2.43763 4.89464 -0.233135 -0.033075 0.042537 5.58350 4.98817 4.97356 -0.048381 0.221583 -0.026019 2.81357 3.62793 6.40404 -0.014957 0.184367 0.032015 1.90261 5.96889 5.24786 -0.045638 -0.241928 0.251754 3.27076 2.26936 5.62527 0.035179 -0.027494 -0.013284 6.01533 3.43394 4.67382 0.273804 0.053087 0.050135 2.44930 5.22051 6.62982 0.132218 -0.043871 0.080932 5.62931 6.54566 4.42636 -0.148524 -0.088919 0.000705 3.38316 1.16466 6.60987 0.034259 -0.006506 0.097145 2.25677 1.92746 4.59616 0.012155 0.023869 -0.123145 6.44831 3.35554 3.25452 0.056319 -0.145180 -0.051668 7.10149 3.07019 5.63821 -0.105920 -0.018782 -0.138667 1.34269 5.22378 7.62753 0.086677 0.090177 -0.087583 3.68954 5.96587 7.05628 -0.300755 -0.254701 0.098598 4.75871 7.32190 5.37527 0.128012 0.035276 -0.224830 5.09822 6.64687 3.02301 -0.024160 -0.038125 0.165340 7.02182 7.05510 4.42326 0.107360 0.105742 0.075138 2.59511 6.50172 4.83112 0.055488 0.184482 -0.229103 ----------------------------------------------------------------------------------- total drift: -0.021598 0.019299 0.005089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3171631790 eV energy without entropy= -90.3351217763 energy(sigma->0) = -90.32314938 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.975 0.005 4.216 2 1.235 2.974 0.005 4.213 3 1.232 2.982 0.004 4.219 4 1.249 2.936 0.011 4.196 5 0.670 0.957 0.310 1.937 6 0.672 0.961 0.312 1.945 7 0.673 0.949 0.292 1.914 8 0.687 0.976 0.201 1.864 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.152 14 0.150 0.001 0.000 0.151 15 0.149 0.001 0.000 0.150 16 0.149 0.001 0.000 0.150 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.338 User time (sec): 160.467 System time (sec): 0.872 Elapsed time (sec): 161.532 Maximum memory used (kb): 892196. Average memory used (kb): N/A Minor page faults: 157242 Major page faults: 0 Voluntary context switches: 3509