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 03:40:16 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 0.472 0.217 0.494- 6 1.64 5 1.64 2 0.566 0.453 0.400- 8 1.64 6 1.65 3 0.325 0.350 0.678- 5 1.65 7 1.65 4 0.373 0.579 0.543- 7 1.64 8 1.66 5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.510 0.598 0.451- 16 1.48 17 1.49 2 1.64 4 1.66 9 0.336 0.097 0.672- 5 1.48 10 0.218 0.213 0.490- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.541 0.657- 7 1.49 14 0.355 0.570 0.798- 7 1.49 15 0.320 0.898 0.422- 18 0.75 16 0.473 0.678 0.332- 8 1.48 17 0.614 0.664 0.535- 8 1.49 18 0.293 0.855 0.477- 15 0.75 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) 0.471947430 0.216896750 0.494343680 0.566385590 0.452814080 0.400271050 0.324624330 0.350066510 0.677757260 0.372999830 0.579197350 0.542823570 0.333921040 0.215631040 0.583399040 0.604913250 0.298990250 0.444474120 0.298905870 0.512612630 0.672558990 0.509732720 0.598252140 0.451314220 0.336399580 0.096717600 0.672238400 0.218430580 0.212817670 0.489519990 0.659578870 0.229229680 0.325349930 0.703840890 0.303317620 0.556146420 0.153747000 0.540776330 0.657068030 0.355059090 0.569773790 0.797957580 0.320276430 0.898370940 0.422089460 0.472649530 0.677902990 0.332303560 0.613880200 0.664413450 0.534564180 0.292793890 0.854737090 0.476878320 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) 0.47194743 0.21689675 0.49434368 0.56638559 0.45281408 0.40027105 0.32462433 0.35006651 0.67775726 0.37299983 0.57919735 0.54282357 0.33392104 0.21563104 0.58339904 0.60491325 0.29899025 0.44447412 0.29890587 0.51261263 0.67255899 0.50973272 0.59825214 0.45131422 0.33639958 0.09671760 0.67223840 0.21843058 0.21281767 0.48951999 0.65957887 0.22922968 0.32534993 0.70384089 0.30331762 0.55614642 0.15374700 0.54077633 0.65706803 0.35505909 0.56977379 0.79795758 0.32027643 0.89837094 0.42208946 0.47264953 0.67790299 0.33230356 0.61388020 0.66441345 0.53456418 0.29279389 0.85473709 0.47687832 position of ions in cartesian coordinates (Angst): 4.71947430 2.16896750 4.94343680 5.66385590 4.52814080 4.00271050 3.24624330 3.50066510 6.77757260 3.72999830 5.79197350 5.42823570 3.33921040 2.15631040 5.83399040 6.04913250 2.98990250 4.44474120 2.98905870 5.12612630 6.72558990 5.09732720 5.98252140 4.51314220 3.36399580 0.96717600 6.72238400 2.18430580 2.12817670 4.89519990 6.59578870 2.29229680 3.25349930 7.03840890 3.03317620 5.56146420 1.53747000 5.40776330 6.57068030 3.55059090 5.69773790 7.97957580 3.20276430 8.98370940 4.22089460 4.72649530 6.77902990 3.32303560 6.13880200 6.64413450 5.34564180 2.92793890 8.54737090 4.76878320 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4060 (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) : 0.3742319E+03 (-0.1428082E+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 = 1071.08717772 -Hartree energ DENC = -2862.59916444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05946030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01939475 eigenvalues EBANDS = -267.05979897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.23188735 eV energy without entropy = 374.21249260 energy(sigma->0) = 374.22542243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708961E+03 (-0.3580632E+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 = 1071.08717772 -Hartree energ DENC = -2862.59916444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05946030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145515 eigenvalues EBANDS = -637.93791568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.33583104 eV energy without entropy = 3.33437589 energy(sigma->0) = 3.33534599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000419E+03 (-0.9970949E+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 = 1071.08717772 -Hartree energ DENC = -2862.59916444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05946030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01483761 eigenvalues EBANDS = -737.99323753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70610835 eV energy without entropy = -96.72094596 energy(sigma->0) = -96.71105422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4548693E+01 (-0.4538098E+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 = 1071.08717772 -Hartree energ DENC = -2862.59916444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05946030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01885141 eigenvalues EBANDS = -742.54594394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25480096 eV energy without entropy = -101.27365237 energy(sigma->0) = -101.26108476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8903003E-01 (-0.8898983E-01) number of electron 49.9999945 magnetization augmentation part 2.7003398 magnetization Broyden mixing: rms(total) = 0.22695E+01 rms(broyden)= 0.22686E+01 rms(prec ) = 0.27732E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -2862.59916444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05946030 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01846925 eigenvalues EBANDS = -742.63459180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34383099 eV energy without entropy = -101.36230023 energy(sigma->0) = -101.34998740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8670704E+01 (-0.3096739E+01) number of electron 49.9999952 magnetization augmentation part 2.1317172 magnetization Broyden mixing: rms(total) = 0.11905E+01 rms(broyden)= 0.11901E+01 rms(prec ) = 0.13229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1886 1.1886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -2964.67625000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89819439 PAW double counting = 3155.70540190 -3094.09797078 entropy T*S EENTRO = 0.01822582 eigenvalues EBANDS = -637.24305765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67312741 eV energy without entropy = -92.69135323 energy(sigma->0) = -92.67920268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8675061E+00 (-0.1727500E+00) number of electron 49.9999954 magnetization augmentation part 2.0456798 magnetization Broyden mixing: rms(total) = 0.47967E+00 rms(broyden)= 0.47960E+00 rms(prec ) = 0.58357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.1135 1.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -2991.08820034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07868209 PAW double counting = 4871.30337122 -4809.82131471 entropy T*S EENTRO = 0.01610659 eigenvalues EBANDS = -612.01659505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80562129 eV energy without entropy = -91.82172788 energy(sigma->0) = -91.81099015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3765528E+00 (-0.5432290E-01) number of electron 49.9999954 magnetization augmentation part 2.0645580 magnetization Broyden mixing: rms(total) = 0.16307E+00 rms(broyden)= 0.16305E+00 rms(prec ) = 0.22220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1948 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3006.73540719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38182699 PAW double counting = 5640.22777017 -5578.75753884 entropy T*S EENTRO = 0.01468420 eigenvalues EBANDS = -597.28273273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42906849 eV energy without entropy = -91.44375269 energy(sigma->0) = -91.43396322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8212757E-01 (-0.1318279E-01) number of electron 49.9999954 magnetization augmentation part 2.0667622 magnetization Broyden mixing: rms(total) = 0.42405E-01 rms(broyden)= 0.42384E-01 rms(prec ) = 0.85525E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 2.4286 1.0965 1.0965 1.6744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3022.51962353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38641431 PAW double counting = 5942.04954501 -5880.63244225 entropy T*S EENTRO = 0.01465202 eigenvalues EBANDS = -582.36781540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34694092 eV energy without entropy = -91.36159294 energy(sigma->0) = -91.35182493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8485277E-02 (-0.4397307E-02) number of electron 49.9999954 magnetization augmentation part 2.0562282 magnetization Broyden mixing: rms(total) = 0.29897E-01 rms(broyden)= 0.29885E-01 rms(prec ) = 0.53136E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6363 2.4631 2.4631 0.9454 1.1551 1.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3032.29715352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76933209 PAW double counting = 5953.87249560 -5892.47025703 entropy T*S EENTRO = 0.01507841 eigenvalues EBANDS = -572.95028011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33845565 eV energy without entropy = -91.35353405 energy(sigma->0) = -91.34348178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4189984E-02 (-0.1127888E-02) number of electron 49.9999954 magnetization augmentation part 2.0626971 magnetization Broyden mixing: rms(total) = 0.12875E-01 rms(broyden)= 0.12867E-01 rms(prec ) = 0.29326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6413 2.7718 1.9606 1.8244 0.9557 1.1676 1.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3033.66089320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68892812 PAW double counting = 5877.65447382 -5816.20749631 entropy T*S EENTRO = 0.01501519 eigenvalues EBANDS = -571.55500217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34264563 eV energy without entropy = -91.35766082 energy(sigma->0) = -91.34765069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3239154E-02 (-0.2874679E-03) number of electron 49.9999954 magnetization augmentation part 2.0635364 magnetization Broyden mixing: rms(total) = 0.10843E-01 rms(broyden)= 0.10841E-01 rms(prec ) = 0.19356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7390 3.4321 2.5434 1.9398 0.9913 0.9913 1.1375 1.1375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3036.60679696 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78164855 PAW double counting = 5891.11661686 -5829.66520562 entropy T*S EENTRO = 0.01494419 eigenvalues EBANDS = -568.70942071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34588478 eV energy without entropy = -91.36082897 energy(sigma->0) = -91.35086618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3469244E-02 (-0.1001296E-03) number of electron 49.9999954 magnetization augmentation part 2.0620780 magnetization Broyden mixing: rms(total) = 0.49404E-02 rms(broyden)= 0.49391E-02 rms(prec ) = 0.96937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8149 4.1768 2.5213 2.1590 0.9417 1.1799 1.1799 1.1803 1.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.08362412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78965730 PAW double counting = 5888.60586165 -5827.15354612 entropy T*S EENTRO = 0.01499184 eigenvalues EBANDS = -567.24502350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34935403 eV energy without entropy = -91.36434586 energy(sigma->0) = -91.35435131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3249662E-02 (-0.8789024E-04) number of electron 49.9999954 magnetization augmentation part 2.0605746 magnetization Broyden mixing: rms(total) = 0.40482E-02 rms(broyden)= 0.40447E-02 rms(prec ) = 0.64345E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8771 5.2853 2.6417 2.2911 1.3018 0.9223 1.1399 1.1399 1.0860 1.0860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.91533935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80607586 PAW double counting = 5897.77864217 -5836.32949995 entropy T*S EENTRO = 0.01504804 eigenvalues EBANDS = -566.42985937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35260369 eV energy without entropy = -91.36765173 energy(sigma->0) = -91.35761970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1543338E-02 (-0.1845641E-04) number of electron 49.9999954 magnetization augmentation part 2.0603378 magnetization Broyden mixing: rms(total) = 0.35453E-02 rms(broyden)= 0.35449E-02 rms(prec ) = 0.50374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9558 6.1460 2.8379 2.3763 1.8582 1.1553 1.1553 0.9354 0.9354 1.0789 1.0789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3039.07424586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80763085 PAW double counting = 5898.68879239 -5837.24014415 entropy T*S EENTRO = 0.01500850 eigenvalues EBANDS = -566.27351766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35414703 eV energy without entropy = -91.36915552 energy(sigma->0) = -91.35914986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1437786E-02 (-0.3134404E-04) number of electron 49.9999954 magnetization augmentation part 2.0615246 magnetization Broyden mixing: rms(total) = 0.16019E-02 rms(broyden)= 0.15995E-02 rms(prec ) = 0.24297E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9997 6.8491 3.1517 2.5363 2.0199 1.1527 1.1527 1.2348 0.9448 0.9448 1.0052 1.0052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.95493067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79421730 PAW double counting = 5892.67987269 -5831.22862190 entropy T*S EENTRO = 0.01498432 eigenvalues EBANDS = -566.38343547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35558481 eV energy without entropy = -91.37056914 energy(sigma->0) = -91.36057959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4773227E-03 (-0.6513499E-05) number of electron 49.9999954 magnetization augmentation part 2.0617896 magnetization Broyden mixing: rms(total) = 0.14847E-02 rms(broyden)= 0.14842E-02 rms(prec ) = 0.19126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0147 6.9386 3.4428 2.6006 2.3871 1.5681 0.9259 1.0377 1.0377 1.0456 1.0456 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.93718728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79237369 PAW double counting = 5892.21317522 -5830.76190110 entropy T*S EENTRO = 0.01499949 eigenvalues EBANDS = -566.39985107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35606214 eV energy without entropy = -91.37106163 energy(sigma->0) = -91.36106197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2849155E-03 (-0.5598754E-05) number of electron 49.9999954 magnetization augmentation part 2.0614235 magnetization Broyden mixing: rms(total) = 0.92568E-03 rms(broyden)= 0.92510E-03 rms(prec ) = 0.11568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0476 7.3378 4.1964 2.7002 2.3414 1.7640 1.1703 1.1703 1.0985 1.0985 0.9198 0.9198 0.9509 0.9509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.93336547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79244199 PAW double counting = 5893.01883858 -5831.56831005 entropy T*S EENTRO = 0.01500930 eigenvalues EBANDS = -566.40329032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35634705 eV energy without entropy = -91.37135636 energy(sigma->0) = -91.36135015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4661505E-04 (-0.5494966E-06) number of electron 49.9999954 magnetization augmentation part 2.0613268 magnetization Broyden mixing: rms(total) = 0.51069E-03 rms(broyden)= 0.51057E-03 rms(prec ) = 0.67380E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0439 7.6518 4.3481 2.7391 2.3461 1.9260 1.0625 1.0625 1.1753 1.1753 1.1170 1.1170 0.9476 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.94204777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79335994 PAW double counting = 5893.83072743 -5832.38043914 entropy T*S EENTRO = 0.01500454 eigenvalues EBANDS = -566.39532759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35639367 eV energy without entropy = -91.37139820 energy(sigma->0) = -91.36139518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3710604E-04 (-0.1045677E-05) number of electron 49.9999954 magnetization augmentation part 2.0612995 magnetization Broyden mixing: rms(total) = 0.22651E-03 rms(broyden)= 0.22586E-03 rms(prec ) = 0.31135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0314 7.8276 4.5705 2.6508 2.6508 1.8483 1.7099 1.0224 1.0224 1.1200 1.1200 1.0978 1.0978 0.9278 0.9278 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.93783943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79347942 PAW double counting = 5893.80938270 -5832.35910302 entropy T*S EENTRO = 0.01499767 eigenvalues EBANDS = -566.39967703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35643077 eV energy without entropy = -91.37142844 energy(sigma->0) = -91.36143000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1748017E-04 (-0.2974022E-06) number of electron 49.9999954 magnetization augmentation part 2.0613202 magnetization Broyden mixing: rms(total) = 0.27039E-03 rms(broyden)= 0.27034E-03 rms(prec ) = 0.33999E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0093 7.9218 4.7259 2.7036 2.7036 1.9861 1.9149 1.0486 1.0486 1.1350 1.1350 1.0299 1.0299 0.9112 0.9112 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.92909358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79295734 PAW double counting = 5893.75153100 -5832.30118866 entropy T*S EENTRO = 0.01499724 eigenvalues EBANDS = -566.40798051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35644825 eV energy without entropy = -91.37144550 energy(sigma->0) = -91.36144733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4541160E-05 (-0.8057486E-07) number of electron 49.9999954 magnetization augmentation part 2.0613202 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.08717772 -Hartree energ DENC = -3038.92956215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79296111 PAW double counting = 5893.85503436 -5832.40467580 entropy T*S EENTRO = 0.01499881 eigenvalues EBANDS = -566.40753805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35645279 eV energy without entropy = -91.37145160 energy(sigma->0) = -91.36145240 -------------------------------------------------------------------------------------------------------- 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 -79.6880 2 -79.7272 3 -79.7122 4 -79.7105 5 -93.1320 6 -93.1430 7 -93.1290 8 -93.1762 9 -39.6901 10 -39.6506 11 -39.6877 12 -39.6284 13 -39.6707 14 -39.6769 15 -40.4084 16 -39.7521 17 -39.6943 18 -40.4136 E-fermi : -5.7240 XC(G=0): -2.5991 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3108 2.00000 2 -23.8009 2.00000 3 -23.7693 2.00000 4 -23.2352 2.00000 5 -14.2868 2.00000 6 -13.0904 2.00000 7 -13.0062 2.00000 8 -11.0537 2.00000 9 -10.2846 2.00000 10 -9.6572 2.00000 11 -9.3935 2.00000 12 -9.1734 2.00000 13 -9.1412 2.00000 14 -9.0329 2.00000 15 -8.7851 2.00000 16 -8.4981 2.00000 17 -8.1257 2.00000 18 -7.6635 2.00000 19 -7.6337 2.00000 20 -7.1586 2.00000 21 -6.9683 2.00000 22 -6.8428 2.00000 23 -6.2296 2.00204 24 -6.1619 2.00827 25 -5.8857 1.98428 26 0.1901 0.00000 27 0.3940 0.00000 28 0.5226 0.00000 29 0.5708 0.00000 30 0.7529 0.00000 31 1.2999 0.00000 32 1.4087 0.00000 33 1.5094 0.00000 34 1.5416 0.00000 35 1.7719 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3113 2.00000 2 -23.8014 2.00000 3 -23.7698 2.00000 4 -23.2357 2.00000 5 -14.2870 2.00000 6 -13.0908 2.00000 7 -13.0064 2.00000 8 -11.0543 2.00000 9 -10.2829 2.00000 10 -9.6594 2.00000 11 -9.3933 2.00000 12 -9.1743 2.00000 13 -9.1422 2.00000 14 -9.0333 2.00000 15 -8.7852 2.00000 16 -8.4986 2.00000 17 -8.1263 2.00000 18 -7.6641 2.00000 19 -7.6349 2.00000 20 -7.1598 2.00000 21 -6.9690 2.00000 22 -6.8438 2.00000 23 -6.2273 2.00215 24 -6.1612 2.00839 25 -5.8932 2.00181 26 0.3155 0.00000 27 0.3437 0.00000 28 0.5686 0.00000 29 0.6836 0.00000 30 0.7298 0.00000 31 0.9601 0.00000 32 1.4143 0.00000 33 1.4957 0.00000 34 1.6721 0.00000 35 1.7089 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3564527944 eV energy without entropy= -91.3714516039 energy(sigma->0) = -91.36145240 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.217 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.213 4 1.235 2.974 0.005 4.214 5 0.673 0.956 0.306 1.935 6 0.671 0.955 0.306 1.933 7 0.673 0.959 0.309 1.941 8 0.673 0.952 0.301 1.926 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 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): 157.733 User time (sec): 156.937 System time (sec): 0.796 Elapsed time (sec): 157.865 Maximum memory used (kb): 891328. Average memory used (kb): N/A Minor page faults: 151149 Major page faults: 0 Voluntary context switches: 2204