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 07:19:33 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 0.254 0.493- 6 1.64 5 1.64 2 0.574 0.504 0.512- 6 1.65 8 1.66 3 0.270 0.366 0.631- 7 1.64 5 1.64 4 0.171 0.604 0.530- 18 0.99 7 1.66 5 0.326 0.229 0.559- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.607 0.347 0.471- 12 1.49 11 1.49 1 1.64 2 1.65 7 0.236 0.523 0.659- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.573 0.658 0.451- 15 1.50 17 1.51 16 1.52 2 1.66 9 0.338 0.123 0.662- 5 1.48 10 0.232 0.182 0.454- 5 1.49 11 0.647 0.338 0.327- 6 1.49 12 0.713 0.293 0.560- 6 1.49 13 0.137 0.527 0.770- 7 1.48 14 0.364 0.593 0.690- 7 1.49 15 0.504 0.745 0.551- 8 1.50 16 0.492 0.654 0.323- 8 1.52 17 0.713 0.708 0.425- 8 1.51 18 0.242 0.624 0.464- 4 0.99 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) 0.473670770 0.254448020 0.492509480 0.574143120 0.503597580 0.511642690 0.269986560 0.365597650 0.630730890 0.170610260 0.604305140 0.529584510 0.326174460 0.228659830 0.559287390 0.606585190 0.347248830 0.470513580 0.235666830 0.523207260 0.659336140 0.572603660 0.658229720 0.451121670 0.337708810 0.122666950 0.662456270 0.231531530 0.182131180 0.453904140 0.647209940 0.338246630 0.326934840 0.713286550 0.292716520 0.559611600 0.137277280 0.527233910 0.770450090 0.363846650 0.592977120 0.689619040 0.503818840 0.745272750 0.551461500 0.491596240 0.653755150 0.322803910 0.712732590 0.708388540 0.425411310 0.241636760 0.623835270 0.463679150 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) 0.47367077 0.25444802 0.49250948 0.57414312 0.50359758 0.51164269 0.26998656 0.36559765 0.63073089 0.17061026 0.60430514 0.52958451 0.32617446 0.22865983 0.55928739 0.60658519 0.34724883 0.47051358 0.23566683 0.52320726 0.65933614 0.57260366 0.65822972 0.45112167 0.33770881 0.12266695 0.66245627 0.23153153 0.18213118 0.45390414 0.64720994 0.33824663 0.32693484 0.71328655 0.29271652 0.55961160 0.13727728 0.52723391 0.77045009 0.36384665 0.59297712 0.68961904 0.50381884 0.74527275 0.55146150 0.49159624 0.65375515 0.32280391 0.71273259 0.70838854 0.42541131 0.24163676 0.62383527 0.46367915 position of ions in cartesian coordinates (Angst): 4.73670770 2.54448020 4.92509480 5.74143120 5.03597580 5.11642690 2.69986560 3.65597650 6.30730890 1.70610260 6.04305140 5.29584510 3.26174460 2.28659830 5.59287390 6.06585190 3.47248830 4.70513580 2.35666830 5.23207260 6.59336140 5.72603660 6.58229720 4.51121670 3.37708810 1.22666950 6.62456270 2.31531530 1.82131180 4.53904140 6.47209940 3.38246630 3.26934840 7.13286550 2.92716520 5.59611600 1.37277280 5.27233910 7.70450090 3.63846650 5.92977120 6.89619040 5.03818840 7.45272750 5.51461500 4.91596240 6.53755150 3.22803910 7.12732590 7.08388540 4.25411310 2.41636760 6.23835270 4.63679150 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1348 Maximum index for augmentation-charges 4068 (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) : 0.3667395E+03 (-0.1429256E+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 = 905.82898592 -Hartree energ DENC = -2702.58655443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81149806 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00530043 eigenvalues EBANDS = -269.04454926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.73949871 eV energy without entropy = 366.73419828 energy(sigma->0) = 366.73773190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3632444E+03 (-0.3485293E+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 = 905.82898592 -Hartree energ DENC = -2702.58655443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81149806 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00231482 eigenvalues EBANDS = -632.28600711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.49505525 eV energy without entropy = 3.49274043 energy(sigma->0) = 3.49428364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9887936E+02 (-0.9852905E+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 = 905.82898592 -Hartree energ DENC = -2702.58655443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81149806 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01642391 eigenvalues EBANDS = -731.17947308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.38430164 eV energy without entropy = -95.40072554 energy(sigma->0) = -95.38977627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4576619E+01 (-0.4565005E+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 = 905.82898592 -Hartree energ DENC = -2702.58655443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81149806 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02097026 eigenvalues EBANDS = -735.76063824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.96092044 eV energy without entropy = -99.98189070 energy(sigma->0) = -99.96791053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8978332E-01 (-0.8974412E-01) number of electron 49.9999965 magnetization augmentation part 2.6626280 magnetization Broyden mixing: rms(total) = 0.22048E+01 rms(broyden)= 0.22037E+01 rms(prec ) = 0.27137E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2702.58655443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81149806 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02060876 eigenvalues EBANDS = -735.85006006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.05070376 eV energy without entropy = -100.07131252 energy(sigma->0) = -100.05757334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8510788E+01 (-0.3091589E+01) number of electron 49.9999968 magnetization augmentation part 2.0967886 magnetization Broyden mixing: rms(total) = 0.11608E+01 rms(broyden)= 0.11604E+01 rms(prec ) = 0.12939E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2804.54684491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.51966494 PAW double counting = 3085.27461153 -3023.65962663 entropy T*S EENTRO = 0.03053359 eigenvalues EBANDS = -630.62239116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53991552 eV energy without entropy = -91.57044911 energy(sigma->0) = -91.55009339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8073525E+00 (-0.1725961E+00) number of electron 49.9999968 magnetization augmentation part 2.0146296 magnetization Broyden mixing: rms(total) = 0.48112E+00 rms(broyden)= 0.48106E+00 rms(prec ) = 0.58712E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2620 1.1294 1.3946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2829.87368964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.54807349 PAW double counting = 4665.48531793 -4603.95535706 entropy T*S EENTRO = 0.03070850 eigenvalues EBANDS = -606.43175339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73256305 eV energy without entropy = -90.76327155 energy(sigma->0) = -90.74279922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3754921E+00 (-0.5396513E-01) number of electron 49.9999968 magnetization augmentation part 2.0358427 magnetization Broyden mixing: rms(total) = 0.16691E+00 rms(broyden)= 0.16689E+00 rms(prec ) = 0.22796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4620 2.1853 1.1003 1.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2845.09805123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.78631179 PAW double counting = 5378.00150375 -5316.47612245 entropy T*S EENTRO = 0.02611263 eigenvalues EBANDS = -592.06096259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35707098 eV energy without entropy = -90.38318361 energy(sigma->0) = -90.36577519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8532357E-01 (-0.1276738E-01) number of electron 49.9999968 magnetization augmentation part 2.0389261 magnetization Broyden mixing: rms(total) = 0.43669E-01 rms(broyden)= 0.43643E-01 rms(prec ) = 0.86203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5143 2.3838 1.1098 1.1098 1.4538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2860.69608733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78226138 PAW double counting = 5670.48960088 -5609.02010594 entropy T*S EENTRO = 0.02492418 eigenvalues EBANDS = -577.31647771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27174742 eV energy without entropy = -90.29667160 energy(sigma->0) = -90.28005548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.6481775E-02 (-0.4355490E-02) number of electron 49.9999968 magnetization augmentation part 2.0292167 magnetization Broyden mixing: rms(total) = 0.33636E-01 rms(broyden)= 0.33611E-01 rms(prec ) = 0.58911E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4565 2.0593 2.0593 0.9299 1.1169 1.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2868.71565200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12622986 PAW double counting = 5709.19247053 -5647.73753088 entropy T*S EENTRO = 0.02601698 eigenvalues EBANDS = -569.62093724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26526564 eV energy without entropy = -90.29128262 energy(sigma->0) = -90.27393797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2365956E-02 (-0.6356693E-03) number of electron 49.9999968 magnetization augmentation part 2.0313397 magnetization Broyden mixing: rms(total) = 0.16749E-01 rms(broyden)= 0.16716E-01 rms(prec ) = 0.40235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 2.3808 2.3808 1.1841 1.1841 0.9665 0.6632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2869.31768829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07806936 PAW double counting = 5667.58984774 -5606.11006071 entropy T*S EENTRO = 0.02454938 eigenvalues EBANDS = -568.99648619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26763160 eV energy without entropy = -90.29218098 energy(sigma->0) = -90.27581473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.3158363E-02 (-0.1002027E-02) number of electron 49.9999968 magnetization augmentation part 2.0371504 magnetization Broyden mixing: rms(total) = 0.18565E-01 rms(broyden)= 0.18555E-01 rms(prec ) = 0.31920E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.5544 2.5544 1.0916 1.0916 0.9125 0.8108 0.8108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2871.53720074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11143239 PAW double counting = 5645.90054117 -5584.40035425 entropy T*S EENTRO = 0.02476903 eigenvalues EBANDS = -566.83411469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27078996 eV energy without entropy = -90.29555899 energy(sigma->0) = -90.27904630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.7669442E-03 (-0.3161129E-03) number of electron 49.9999968 magnetization augmentation part 2.0330549 magnetization Broyden mixing: rms(total) = 0.86206E-02 rms(broyden)= 0.86129E-02 rms(prec ) = 0.19267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.8053 2.6228 1.5925 1.0345 1.0345 1.1139 0.7886 0.7886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2873.46806703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18190021 PAW double counting = 5655.70677312 -5594.21178989 entropy T*S EENTRO = 0.02502087 eigenvalues EBANDS = -564.96953131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27155691 eV energy without entropy = -90.29657778 energy(sigma->0) = -90.27989720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.4839889E-02 (-0.2055496E-03) number of electron 49.9999968 magnetization augmentation part 2.0325204 magnetization Broyden mixing: rms(total) = 0.61771E-02 rms(broyden)= 0.61734E-02 rms(prec ) = 0.10720E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 3.7173 2.3396 2.3396 1.1578 1.1578 0.8375 0.8375 0.9532 0.7114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2875.22963807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20463775 PAW double counting = 5654.39814470 -5592.89428500 entropy T*S EENTRO = 0.02481430 eigenvalues EBANDS = -563.24420760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27639679 eV energy without entropy = -90.30121110 energy(sigma->0) = -90.28466823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1837616E-02 (-0.2596600E-04) number of electron 49.9999968 magnetization augmentation part 2.0320471 magnetization Broyden mixing: rms(total) = 0.47719E-02 rms(broyden)= 0.47710E-02 rms(prec ) = 0.77237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6775 4.7365 2.5052 2.4227 1.2091 1.2091 1.0705 1.0705 1.0032 0.7741 0.7741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2875.84947244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21517296 PAW double counting = 5653.55775440 -5592.05601028 entropy T*S EENTRO = 0.02488953 eigenvalues EBANDS = -562.63470569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27823441 eV energy without entropy = -90.30312394 energy(sigma->0) = -90.28653092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.2397845E-02 (-0.6485060E-04) number of electron 49.9999968 magnetization augmentation part 2.0326154 magnetization Broyden mixing: rms(total) = 0.25473E-02 rms(broyden)= 0.25438E-02 rms(prec ) = 0.41440E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7760 5.9560 2.7422 2.3810 1.7477 1.1279 1.1279 1.0181 1.0181 0.9160 0.7505 0.7505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2876.06760665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20756673 PAW double counting = 5649.84988062 -5588.34868272 entropy T*S EENTRO = 0.02487403 eigenvalues EBANDS = -562.41080138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28063226 eV energy without entropy = -90.30550629 energy(sigma->0) = -90.28892360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9059531E-03 (-0.9810236E-05) number of electron 49.9999968 magnetization augmentation part 2.0327702 magnetization Broyden mixing: rms(total) = 0.19575E-02 rms(broyden)= 0.19571E-02 rms(prec ) = 0.28562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7614 6.1709 2.8115 2.4261 1.8427 1.1625 1.1625 1.0806 1.0806 0.9333 0.9333 0.7664 0.7664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2876.03829992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20155381 PAW double counting = 5649.17139010 -5587.66994919 entropy T*S EENTRO = 0.02492511 eigenvalues EBANDS = -562.43529522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28153821 eV energy without entropy = -90.30646331 energy(sigma->0) = -90.28984658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.4972476E-03 (-0.1392780E-04) number of electron 49.9999968 magnetization augmentation part 2.0327059 magnetization Broyden mixing: rms(total) = 0.12251E-02 rms(broyden)= 0.12231E-02 rms(prec ) = 0.18243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8335 6.6756 3.1693 2.5296 1.8178 1.8178 1.1534 1.1534 1.0954 1.0954 0.7927 0.7927 0.9157 0.8268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2876.06993104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20143461 PAW double counting = 5650.68656606 -5589.18500903 entropy T*S EENTRO = 0.02493539 eigenvalues EBANDS = -562.40416856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28203546 eV energy without entropy = -90.30697084 energy(sigma->0) = -90.29034725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3222081E-03 (-0.3963598E-05) number of electron 49.9999968 magnetization augmentation part 2.0325020 magnetization Broyden mixing: rms(total) = 0.60173E-03 rms(broyden)= 0.60131E-03 rms(prec ) = 0.85042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8776 7.3048 3.7039 2.4562 2.4562 1.1164 1.1164 1.3121 1.3121 1.0486 1.0486 0.9664 0.8759 0.7844 0.7844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2876.08080262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20171803 PAW double counting = 5651.92553335 -5590.42444169 entropy T*S EENTRO = 0.02491896 eigenvalues EBANDS = -562.39342081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28235766 eV energy without entropy = -90.30727663 energy(sigma->0) = -90.29066398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.7448697E-04 (-0.1459148E-05) number of electron 49.9999968 magnetization augmentation part 2.0326407 magnetization Broyden mixing: rms(total) = 0.31464E-03 rms(broyden)= 0.31409E-03 rms(prec ) = 0.48659E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8583 7.4425 3.8902 2.4957 2.4957 1.1233 1.1233 1.4322 1.1553 1.1553 1.1267 1.1267 0.7843 0.7843 0.8697 0.8697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2876.04306535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19917265 PAW double counting = 5651.10240636 -5589.60067497 entropy T*S EENTRO = 0.02491123 eigenvalues EBANDS = -562.42931918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28243215 eV energy without entropy = -90.30734338 energy(sigma->0) = -90.29073589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4208101E-04 (-0.7225587E-06) number of electron 49.9999968 magnetization augmentation part 2.0326788 magnetization Broyden mixing: rms(total) = 0.27521E-03 rms(broyden)= 0.27508E-03 rms(prec ) = 0.38621E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9225 7.7996 4.5594 2.7822 2.5625 2.0416 1.1325 1.1325 1.1783 1.1783 1.0415 1.0415 0.9712 0.9712 0.7804 0.7804 0.8075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2876.04331272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19961354 PAW double counting = 5651.09631891 -5589.59460304 entropy T*S EENTRO = 0.02491691 eigenvalues EBANDS = -562.42954494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28247423 eV energy without entropy = -90.30739114 energy(sigma->0) = -90.29077987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1592107E-04 (-0.3562339E-06) number of electron 49.9999968 magnetization augmentation part 2.0326328 magnetization Broyden mixing: rms(total) = 0.24805E-03 rms(broyden)= 0.24796E-03 rms(prec ) = 0.31126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8882 7.8834 4.5465 2.7693 2.3705 2.1715 1.0558 1.0558 1.4137 1.1883 1.1883 1.0639 1.0639 0.7856 0.7856 0.9307 0.9307 0.8961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2876.05473038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20049431 PAW double counting = 5651.27410334 -5589.77251681 entropy T*S EENTRO = 0.02492329 eigenvalues EBANDS = -562.41890102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28249015 eV energy without entropy = -90.30741344 energy(sigma->0) = -90.29079792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2100350E-05 (-0.8703347E-07) number of electron 49.9999968 magnetization augmentation part 2.0326328 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 905.82898592 -Hartree energ DENC = -2876.05841926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20064777 PAW double counting = 5651.28931676 -5589.78782088 entropy T*S EENTRO = 0.02492082 eigenvalues EBANDS = -562.41527460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28249225 eV energy without entropy = -90.30741308 energy(sigma->0) = -90.29079919 -------------------------------------------------------------------------------------------------------- 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 -79.8011 2 -79.7670 3 -79.5890 4 -79.4774 5 -93.1610 6 -93.2278 7 -92.8046 8 -92.9846 9 -39.6632 10 -39.6926 11 -39.7681 12 -39.6891 13 -39.5294 14 -39.2386 15 -39.8844 16 -39.8314 17 -39.8567 18 -43.6600 E-fermi : -5.7884 XC(G=0): -2.6427 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2018 2.00000 2 -23.9348 2.00000 3 -23.6461 2.00000 4 -23.3252 2.00000 5 -14.1241 2.00000 6 -13.3717 2.00000 7 -12.4389 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0.381E+02 0.608E+01 -.180E+02 0.118E-02 -.128E-02 0.196E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73671 2.54448 4.92509 -0.096301 -0.047619 -0.123569 5.74143 5.03598 5.11643 0.196775 -0.015749 -0.113725 2.69987 3.65598 6.30731 -0.029767 -0.491741 -0.246524 1.70610 6.04305 5.29585 0.515717 -0.160538 -0.464129 3.26174 2.28660 5.59287 -0.216436 0.293317 0.222075 6.06585 3.47249 4.70514 0.134030 -0.002440 0.104177 2.35667 5.23207 6.59336 0.245748 0.282489 0.181969 5.72604 6.58230 4.51122 -0.005593 -0.156516 -0.164579 3.37709 1.22667 6.62456 0.082478 -0.003922 0.108679 2.31532 1.82131 4.53904 0.056344 0.138350 -0.068317 6.47210 3.38247 3.26935 -0.061489 0.049429 0.056226 7.13287 2.92717 5.59612 -0.034832 0.132434 -0.038510 1.37277 5.27234 7.70450 -0.059857 0.052280 -0.113406 3.63847 5.92977 6.89619 -0.039460 -0.118476 0.212315 5.03819 7.45273 5.51462 0.086927 -0.031905 -0.120550 4.91596 6.53755 3.22804 0.217669 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2.923 0.011 4.184 5 0.669 0.953 0.308 1.930 6 0.670 0.954 0.306 1.930 7 0.675 0.963 0.301 1.938 8 0.686 0.962 0.194 1.842 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.150 0.001 0.000 0.150 16 0.148 0.001 0.000 0.149 17 0.148 0.001 0.000 0.148 18 0.150 0.005 0.000 0.156 -------------------------------------------------- tot 9.16 15.69 1.13 25.99 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 161.722 User time (sec): 160.862 System time (sec): 0.860 Elapsed time (sec): 161.834 Maximum memory used (kb): 893940. Average memory used (kb): N/A Minor page faults: 178259 Major page faults: 0 Voluntary context switches: 3485