vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:50:12 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 0.213 0.495- 5 1.64 6 1.64 2 0.560 0.452 0.402- 6 1.64 8 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.585 0.538- 8 1.64 7 1.64 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.340 0.102 0.681- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.323 0.878 0.414- 18 0.74 16 0.476 0.678 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 15 0.74 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) 0.472320550 0.213104270 0.494831870 0.559722930 0.451593490 0.401999790 0.328777390 0.354986060 0.674879360 0.368285310 0.585077510 0.538295120 0.336178690 0.216338580 0.586478590 0.603115350 0.299101690 0.444997050 0.296673350 0.516137680 0.669344610 0.506765500 0.599175960 0.451010190 0.339976450 0.102407430 0.681358340 0.218473630 0.209115100 0.495900130 0.658918050 0.232267570 0.324842840 0.701754590 0.306203120 0.556547550 0.150331160 0.538135960 0.655605140 0.351290540 0.576468300 0.793889600 0.323463620 0.878008010 0.413823730 0.475837120 0.678490570 0.329583310 0.610984300 0.663661130 0.535976300 0.307217620 0.852245510 0.481694440 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) 0.47232055 0.21310427 0.49483187 0.55972293 0.45159349 0.40199979 0.32877739 0.35498606 0.67487936 0.36828531 0.58507751 0.53829512 0.33617869 0.21633858 0.58647859 0.60311535 0.29910169 0.44499705 0.29667335 0.51613768 0.66934461 0.50676550 0.59917596 0.45101019 0.33997645 0.10240743 0.68135834 0.21847363 0.20911510 0.49590013 0.65891805 0.23226757 0.32484284 0.70175459 0.30620312 0.55654755 0.15033116 0.53813596 0.65560514 0.35129054 0.57646830 0.79388960 0.32346362 0.87800801 0.41382373 0.47583712 0.67849057 0.32958331 0.61098430 0.66366113 0.53597630 0.30721762 0.85224551 0.48169444 position of ions in cartesian coordinates (Angst): 4.72320550 2.13104270 4.94831870 5.59722930 4.51593490 4.01999790 3.28777390 3.54986060 6.74879360 3.68285310 5.85077510 5.38295120 3.36178690 2.16338580 5.86478590 6.03115350 2.99101690 4.44997050 2.96673350 5.16137680 6.69344610 5.06765500 5.99175960 4.51010190 3.39976450 1.02407430 6.81358340 2.18473630 2.09115100 4.95900130 6.58918050 2.32267570 3.24842840 7.01754590 3.06203120 5.56547550 1.50331160 5.38135960 6.55605140 3.51290540 5.76468300 7.93889600 3.23463620 8.78008010 4.13823730 4.75837120 6.78490570 3.29583310 6.10984300 6.63661130 5.35976300 3.07217620 8.52245510 4.81694440 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 4069 (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) : 0.3749812E+03 (-0.1428336E+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 = 1081.68876585 -Hartree energ DENC = -2872.59237964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10983033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01731745 eigenvalues EBANDS = -266.96714422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.98120777 eV energy without entropy = 374.96389032 energy(sigma->0) = 374.97543529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3724140E+03 (-0.3600393E+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 = 1081.68876585 -Hartree energ DENC = -2872.59237964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10983033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00534910 eigenvalues EBANDS = -639.36914158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.56724205 eV energy without entropy = 2.56189295 energy(sigma->0) = 2.56545902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9945583E+02 (-0.9911907E+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 = 1081.68876585 -Hartree energ DENC = -2872.59237964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10983033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01446091 eigenvalues EBANDS = -738.83408470 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.88858926 eV energy without entropy = -96.90305016 energy(sigma->0) = -96.89340956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4378077E+01 (-0.4369146E+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 = 1081.68876585 -Hartree energ DENC = -2872.59237964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10983033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01847359 eigenvalues EBANDS = -743.21617487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26666674 eV energy without entropy = -101.28514034 energy(sigma->0) = -101.27282461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8584865E-01 (-0.8581118E-01) number of electron 49.9999975 magnetization augmentation part 2.7003848 magnetization Broyden mixing: rms(total) = 0.22733E+01 rms(broyden)= 0.22724E+01 rms(prec ) = 0.27767E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -2872.59237964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.10983033 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01814288 eigenvalues EBANDS = -743.30169281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35251539 eV energy without entropy = -101.37065827 energy(sigma->0) = -101.35856302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8677202E+01 (-0.3089461E+01) number of electron 49.9999978 magnetization augmentation part 2.1321718 magnetization Broyden mixing: rms(total) = 0.11922E+01 rms(broyden)= 0.11918E+01 rms(prec ) = 0.13249E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1912 1.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -2974.69638426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94694065 PAW double counting = 3159.99759587 -3098.39105936 entropy T*S EENTRO = 0.01696226 eigenvalues EBANDS = -637.87328564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67531342 eV energy without entropy = -92.69227569 energy(sigma->0) = -92.68096751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8738462E+00 (-0.1728082E+00) number of electron 49.9999978 magnetization augmentation part 2.0458226 magnetization Broyden mixing: rms(total) = 0.47986E+00 rms(broyden)= 0.47979E+00 rms(prec ) = 0.58406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2772 1.1131 1.4413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3001.30121640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13661777 PAW double counting = 4883.81710306 -4822.33795624 entropy T*S EENTRO = 0.01515510 eigenvalues EBANDS = -612.45508754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80146720 eV energy without entropy = -91.81662230 energy(sigma->0) = -91.80651890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3785955E+00 (-0.5436272E-01) number of electron 49.9999978 magnetization augmentation part 2.0647688 magnetization Broyden mixing: rms(total) = 0.16304E+00 rms(broyden)= 0.16302E+00 rms(prec ) = 0.22257E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.1963 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3017.01936921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44088401 PAW double counting = 5655.13256695 -5593.66568261 entropy T*S EENTRO = 0.01401836 eigenvalues EBANDS = -597.64920621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42287166 eV energy without entropy = -91.43689002 energy(sigma->0) = -91.42754445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8284779E-01 (-0.1320200E-01) number of electron 49.9999978 magnetization augmentation part 2.0670370 magnetization Broyden mixing: rms(total) = 0.42499E-01 rms(broyden)= 0.42477E-01 rms(prec ) = 0.86162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5906 2.4495 1.0971 1.0971 1.7188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3032.85510086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44543421 PAW double counting = 5959.13796403 -5897.72378561 entropy T*S EENTRO = 0.01399070 eigenvalues EBANDS = -582.68244339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34002387 eV energy without entropy = -91.35401457 energy(sigma->0) = -91.34468743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8900537E-02 (-0.4702670E-02) number of electron 49.9999978 magnetization augmentation part 2.0562016 magnetization Broyden mixing: rms(total) = 0.30648E-01 rms(broyden)= 0.30636E-01 rms(prec ) = 0.53619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6503 2.4842 2.4842 0.9534 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3043.01926399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84030945 PAW double counting = 5970.94210231 -5909.54300085 entropy T*S EENTRO = 0.01432413 eigenvalues EBANDS = -572.88951144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33112333 eV energy without entropy = -91.34544746 energy(sigma->0) = -91.33589804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4536820E-02 (-0.1388187E-02) number of electron 49.9999978 magnetization augmentation part 2.0639208 magnetization Broyden mixing: rms(total) = 0.14752E-01 rms(broyden)= 0.14744E-01 rms(prec ) = 0.30306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6604 2.8091 1.9433 1.9433 0.9497 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3044.06389515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73613648 PAW double counting = 5888.38879403 -5826.94073011 entropy T*S EENTRO = 0.01425054 eigenvalues EBANDS = -571.79413300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33566015 eV energy without entropy = -91.34991069 energy(sigma->0) = -91.34041033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2865390E-02 (-0.3020076E-03) number of electron 49.9999978 magnetization augmentation part 2.0643967 magnetization Broyden mixing: rms(total) = 0.12044E-01 rms(broyden)= 0.12043E-01 rms(prec ) = 0.20168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7979 3.6992 2.5651 2.0158 0.9746 1.0263 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3047.11624700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83591153 PAW double counting = 5905.38131991 -5843.93071498 entropy T*S EENTRO = 0.01421666 eigenvalues EBANDS = -568.84692872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33852554 eV energy without entropy = -91.35274220 energy(sigma->0) = -91.34326443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3942738E-02 (-0.2067158E-03) number of electron 49.9999978 magnetization augmentation part 2.0610577 magnetization Broyden mixing: rms(total) = 0.45478E-02 rms(broyden)= 0.45426E-02 rms(prec ) = 0.88193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 4.5261 2.5495 2.2034 1.4804 0.9865 0.9865 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3048.89957925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86033158 PAW double counting = 5910.22737133 -5848.77975401 entropy T*S EENTRO = 0.01427410 eigenvalues EBANDS = -567.08902907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34246828 eV energy without entropy = -91.35674238 energy(sigma->0) = -91.34722631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3315262E-02 (-0.5115170E-04) number of electron 49.9999978 magnetization augmentation part 2.0612097 magnetization Broyden mixing: rms(total) = 0.31027E-02 rms(broyden)= 0.31013E-02 rms(prec ) = 0.52037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9604 5.6435 2.6754 2.4367 1.6393 0.9185 1.0728 1.0728 1.0925 1.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.41306589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86291863 PAW double counting = 5914.99505799 -5853.54729172 entropy T*S EENTRO = 0.01430098 eigenvalues EBANDS = -566.58162059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34578354 eV energy without entropy = -91.36008452 energy(sigma->0) = -91.35055054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1724665E-02 (-0.1495993E-04) number of electron 49.9999978 magnetization augmentation part 2.0607838 magnetization Broyden mixing: rms(total) = 0.31814E-02 rms(broyden)= 0.31811E-02 rms(prec ) = 0.44026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9874 6.1880 2.7513 2.2287 2.0429 1.1961 1.1961 0.9574 0.9574 1.1781 1.1781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.63637280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86709977 PAW double counting = 5915.92190784 -5854.47620814 entropy T*S EENTRO = 0.01428875 eigenvalues EBANDS = -566.36214067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34750821 eV energy without entropy = -91.36179695 energy(sigma->0) = -91.35227112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1144790E-02 (-0.2913430E-04) number of electron 49.9999978 magnetization augmentation part 2.0619422 magnetization Broyden mixing: rms(total) = 0.18472E-02 rms(broyden)= 0.18452E-02 rms(prec ) = 0.25527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0075 6.8699 3.2064 2.5098 2.0212 1.1538 1.1538 1.1863 0.9511 0.9511 1.0395 1.0395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.42326770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85066302 PAW double counting = 5907.30761399 -5845.85860620 entropy T*S EENTRO = 0.01426027 eigenvalues EBANDS = -566.56323343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34865300 eV energy without entropy = -91.36291327 energy(sigma->0) = -91.35340642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2530118E-03 (-0.3416819E-05) number of electron 49.9999978 magnetization augmentation part 2.0618838 magnetization Broyden mixing: rms(total) = 0.13299E-02 rms(broyden)= 0.13297E-02 rms(prec ) = 0.17312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9949 7.0728 3.3638 2.5407 2.0939 1.4718 1.2283 1.2283 1.1456 1.1456 0.9482 0.9482 0.7517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.45265326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85223587 PAW double counting = 5909.08860941 -5847.64030577 entropy T*S EENTRO = 0.01427649 eigenvalues EBANDS = -566.53498580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34890601 eV energy without entropy = -91.36318250 energy(sigma->0) = -91.35366484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2429749E-03 (-0.5614868E-05) number of electron 49.9999978 magnetization augmentation part 2.0616658 magnetization Broyden mixing: rms(total) = 0.10735E-02 rms(broyden)= 0.10727E-02 rms(prec ) = 0.13785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0260 7.3522 4.0788 2.5028 2.5028 1.8150 1.1356 1.1356 1.0567 1.0567 0.9196 0.9196 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.44014744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85226235 PAW double counting = 5909.76300323 -5848.31481251 entropy T*S EENTRO = 0.01428915 eigenvalues EBANDS = -566.54766082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34914898 eV energy without entropy = -91.36343814 energy(sigma->0) = -91.35391203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7434582E-04 (-0.8938359E-06) number of electron 49.9999978 magnetization augmentation part 2.0616350 magnetization Broyden mixing: rms(total) = 0.52411E-03 rms(broyden)= 0.52404E-03 rms(prec ) = 0.66261E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0184 7.6127 4.2879 2.6366 2.4633 1.9144 1.0662 1.0662 1.1554 1.1554 1.0488 1.0488 0.9276 0.9368 0.9368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.42520226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85167485 PAW double counting = 5909.58895424 -5848.14076520 entropy T*S EENTRO = 0.01427955 eigenvalues EBANDS = -566.56208155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34922333 eV energy without entropy = -91.36350288 energy(sigma->0) = -91.35398318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3521598E-04 (-0.1638673E-05) number of electron 49.9999978 magnetization augmentation part 2.0615173 magnetization Broyden mixing: rms(total) = 0.39439E-03 rms(broyden)= 0.39378E-03 rms(prec ) = 0.51377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0236 7.7522 4.5900 2.6710 2.6062 1.7591 1.7591 0.9634 0.9634 1.1645 1.1645 1.1331 1.1331 0.9242 0.9242 0.8459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.44061716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85273055 PAW double counting = 5910.15710286 -5848.70913762 entropy T*S EENTRO = 0.01427361 eigenvalues EBANDS = -566.54752782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34925854 eV energy without entropy = -91.36353215 energy(sigma->0) = -91.35401641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.2111793E-04 (-0.3126202E-06) number of electron 49.9999978 magnetization augmentation part 2.0615294 magnetization Broyden mixing: rms(total) = 0.30803E-03 rms(broyden)= 0.30799E-03 rms(prec ) = 0.39260E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0377 7.9485 4.8995 2.9780 2.5620 2.0691 1.9814 1.0086 1.0086 1.1629 1.1629 1.0987 1.0987 0.9385 0.9385 0.8733 0.8733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.43716250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85248086 PAW double counting = 5910.34125581 -5848.89328380 entropy T*S EENTRO = 0.01427601 eigenvalues EBANDS = -566.55076309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34927966 eV energy without entropy = -91.36355567 energy(sigma->0) = -91.35403833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5593126E-05 (-0.2132421E-06) number of electron 49.9999978 magnetization augmentation part 2.0615294 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1081.68876585 -Hartree energ DENC = -3049.43889956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85263656 PAW double counting = 5910.53298897 -5849.08505456 entropy T*S EENTRO = 0.01427965 eigenvalues EBANDS = -566.54915336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34928526 eV energy without entropy = -91.36356490 energy(sigma->0) = -91.35404514 -------------------------------------------------------------------------------------------------------- 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 -79.6830 2 -79.7036 3 -79.7358 4 -79.7172 5 -93.1330 6 -93.1294 7 -93.1634 8 -93.1284 9 -39.6926 10 -39.6599 11 -39.6957 12 -39.6407 13 -39.7118 14 -39.7047 15 -40.4275 16 -39.6797 17 -39.6565 18 -40.4369 E-fermi : -5.7244 XC(G=0): -2.5939 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3245 2.00000 2 -23.7950 2.00000 3 -23.7928 2.00000 4 -23.2416 2.00000 5 -14.2782 2.00000 6 -13.0455 2.00000 7 -13.0383 2.00000 8 -11.0440 2.00000 9 -10.2996 2.00000 10 -9.6815 2.00000 11 -9.4252 2.00000 12 -9.2060 2.00000 13 -9.1563 2.00000 14 -8.9819 2.00000 15 -8.7965 2.00000 16 -8.4852 2.00000 17 -8.1244 2.00000 18 -7.6951 2.00000 19 -7.6005 2.00000 20 -7.1509 2.00000 21 -6.9622 2.00000 22 -6.8317 2.00000 23 -6.2388 2.00167 24 -6.1771 2.00624 25 -5.8874 1.98740 26 0.1891 0.00000 27 0.4077 0.00000 28 0.4970 0.00000 29 0.6117 0.00000 30 0.7619 0.00000 31 1.3075 0.00000 32 1.4127 0.00000 33 1.4992 0.00000 34 1.5393 0.00000 35 1.7726 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3250 2.00000 2 -23.7955 2.00000 3 -23.7932 2.00000 4 -23.2422 2.00000 5 -14.2784 2.00000 6 -13.0459 2.00000 7 -13.0387 2.00000 8 -11.0446 2.00000 9 -10.2980 2.00000 10 -9.6836 2.00000 11 -9.4250 2.00000 12 -9.2071 2.00000 13 -9.1572 2.00000 14 -8.9824 2.00000 15 -8.7965 2.00000 16 -8.4858 2.00000 17 -8.1249 2.00000 18 -7.6958 2.00000 19 -7.6015 2.00000 20 -7.1522 2.00000 21 -6.9632 2.00000 22 -6.8328 2.00000 23 -6.2352 2.00182 24 -6.1775 2.00619 25 -5.8947 2.00407 26 0.3215 0.00000 27 0.3459 0.00000 28 0.6093 0.00000 29 0.6722 0.00000 30 0.7253 0.00000 31 0.9397 0.00000 32 1.4441 0.00000 33 1.4651 0.00000 34 1.6763 0.00000 35 1.7313 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3492852558 eV energy without entropy= -91.3635649026 energy(sigma->0) = -91.35404514 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.976 0.005 4.216 2 1.236 2.975 0.005 4.216 3 1.237 2.972 0.005 4.214 4 1.236 2.974 0.005 4.215 5 0.673 0.958 0.306 1.937 6 0.672 0.957 0.307 1.936 7 0.673 0.957 0.305 1.935 8 0.673 0.957 0.306 1.936 9 0.153 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 0.158 0.001 0.000 0.160 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.24 26.15 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): 158.218 User time (sec): 157.486 System time (sec): 0.732 Elapsed time (sec): 158.336 Maximum memory used (kb): 888416. Average memory used (kb): N/A Minor page faults: 133362 Major page faults: 0 Voluntary context switches: 2025