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 08:02:12 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 0.474 0.234 0.492- 6 1.64 5 1.64 2 0.579 0.484 0.492- 6 1.63 8 1.64 3 0.284 0.352 0.647- 5 1.64 7 1.64 4 0.329 0.578 0.503- 7 1.66 8 1.75 5 0.328 0.218 0.564- 9 1.47 10 1.48 3 1.64 1 1.64 6 0.607 0.326 0.464- 12 1.48 11 1.49 2 1.63 1 1.64 7 0.283 0.516 0.651- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.490 0.615 0.449- 16 1.48 17 1.51 2 1.64 4 1.75 9 0.336 0.109 0.663- 5 1.47 10 0.228 0.186 0.459- 5 1.48 11 0.648 0.312 0.322- 6 1.49 12 0.714 0.285 0.558- 6 1.48 13 0.147 0.547 0.702- 7 1.49 14 0.384 0.573 0.743- 7 1.48 15 0.389 0.810 0.522- 16 0.474 0.637 0.304- 8 1.48 17 0.592 0.718 0.491- 8 1.51 18 0.323 0.771 0.503- 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) 0.474254930 0.234432580 0.492459190 0.579397870 0.484288300 0.492028430 0.284280640 0.351815030 0.647190990 0.328595950 0.578141300 0.503416830 0.327838220 0.217562880 0.564089040 0.607201710 0.325803130 0.463996870 0.283148920 0.515624590 0.650830730 0.490406640 0.615021610 0.449323430 0.335995250 0.109063670 0.663210810 0.227936840 0.186402550 0.459251590 0.648036430 0.312393210 0.321806070 0.713993680 0.285478390 0.558182190 0.146517920 0.546923910 0.702185860 0.383934350 0.573125460 0.742685330 0.388752340 0.809811240 0.522243220 0.474169380 0.637040480 0.304058370 0.592353680 0.718382270 0.490853090 0.323271200 0.771207390 0.503246160 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) 0.47425493 0.23443258 0.49245919 0.57939787 0.48428830 0.49202843 0.28428064 0.35181503 0.64719099 0.32859595 0.57814130 0.50341683 0.32783822 0.21756288 0.56408904 0.60720171 0.32580313 0.46399687 0.28314892 0.51562459 0.65083073 0.49040664 0.61502161 0.44932343 0.33599525 0.10906367 0.66321081 0.22793684 0.18640255 0.45925159 0.64803643 0.31239321 0.32180607 0.71399368 0.28547839 0.55818219 0.14651792 0.54692391 0.70218586 0.38393435 0.57312546 0.74268533 0.38875234 0.80981124 0.52224322 0.47416938 0.63704048 0.30405837 0.59235368 0.71838227 0.49085309 0.32327120 0.77120739 0.50324616 position of ions in cartesian coordinates (Angst): 4.74254930 2.34432580 4.92459190 5.79397870 4.84288300 4.92028430 2.84280640 3.51815030 6.47190990 3.28595950 5.78141300 5.03416830 3.27838220 2.17562880 5.64089040 6.07201710 3.25803130 4.63996870 2.83148920 5.15624590 6.50830730 4.90406640 6.15021610 4.49323430 3.35995250 1.09063670 6.63210810 2.27936840 1.86402550 4.59251590 6.48036430 3.12393210 3.21806070 7.13993680 2.85478390 5.58182190 1.46517920 5.46923910 7.02185860 3.83934350 5.73125460 7.42685330 3.88752340 8.09811240 5.22243220 4.74169380 6.37040480 3.04058370 5.92353680 7.18382270 4.90853090 3.23271200 7.71207390 5.03246160 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1341 Maximum index for augmentation-charges 4064 (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 : 632 total energy-change (2. order) : 0.3735436E+03 (-0.1431941E+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 = 1151.25887301 -Hartree energ DENC = -2943.33466901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46555924 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01161404 eigenvalues EBANDS = -267.55937492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.54359227 eV energy without entropy = 373.55520631 energy(sigma->0) = 373.54746362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3690013E+03 (-0.3568333E+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 = 1151.25887301 -Hartree energ DENC = -2943.33466901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46555924 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00299349 eigenvalues EBANDS = -636.57524064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.54233408 eV energy without entropy = 4.53934059 energy(sigma->0) = 4.54133625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9972478E+02 (-0.9935154E+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 = 1151.25887301 -Hartree energ DENC = -2943.33466901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46555924 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01890197 eigenvalues EBANDS = -736.31592651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.18244331 eV energy without entropy = -95.20134528 energy(sigma->0) = -95.18874397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4851099E+01 (-0.4835550E+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 = 1151.25887301 -Hartree energ DENC = -2943.33466901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46555924 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02919783 eigenvalues EBANDS = -741.17732169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.03354263 eV energy without entropy = -100.06274046 energy(sigma->0) = -100.04327524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1022637E+00 (-0.1022110E+00) number of electron 49.9999934 magnetization augmentation part 2.6808936 magnetization Broyden mixing: rms(total) = 0.22480E+01 rms(broyden)= 0.22471E+01 rms(prec ) = 0.27497E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -2943.33466901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.46555924 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02874849 eigenvalues EBANDS = -741.27913602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13580629 eV energy without entropy = -100.16455479 energy(sigma->0) = -100.14538912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8531434E+01 (-0.3001554E+01) number of electron 49.9999943 magnetization augmentation part 2.1136120 magnetization Broyden mixing: rms(total) = 0.11785E+01 rms(broyden)= 0.11781E+01 rms(prec ) = 0.13099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 1.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3044.13642152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.15910021 PAW double counting = 3128.95895700 -3067.30728059 entropy T*S EENTRO = 0.01714447 eigenvalues EBANDS = -637.18989618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60437241 eV energy without entropy = -91.62151689 energy(sigma->0) = -91.61008724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8346746E+00 (-0.1723367E+00) number of electron 49.9999944 magnetization augmentation part 2.0243593 magnetization Broyden mixing: rms(total) = 0.48066E+00 rms(broyden)= 0.48059E+00 rms(prec ) = 0.58564E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2705 1.1187 1.4223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3070.41780039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25969646 PAW double counting = 4808.15941394 -4746.62099291 entropy T*S EENTRO = 0.01453003 eigenvalues EBANDS = -612.05856912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76969779 eV energy without entropy = -90.78422782 energy(sigma->0) = -90.77454114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3746239E+00 (-0.5740824E-01) number of electron 49.9999944 magnetization augmentation part 2.0476954 magnetization Broyden mixing: rms(total) = 0.16586E+00 rms(broyden)= 0.16585E+00 rms(prec ) = 0.22656E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.1769 1.1072 1.1072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3085.83997849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49597696 PAW double counting = 5541.06181927 -5479.51801629 entropy T*S EENTRO = 0.01330731 eigenvalues EBANDS = -597.50220680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39507385 eV energy without entropy = -90.40838116 energy(sigma->0) = -90.39950962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8718621E-01 (-0.1275176E-01) number of electron 49.9999944 magnetization augmentation part 2.0480440 magnetization Broyden mixing: rms(total) = 0.43332E-01 rms(broyden)= 0.43310E-01 rms(prec ) = 0.87168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 2.3721 1.0854 1.0854 1.4985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3102.12942835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49664675 PAW double counting = 5833.82716787 -5772.34001938 entropy T*S EENTRO = 0.01321073 eigenvalues EBANDS = -582.06948945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30788764 eV energy without entropy = -90.32109837 energy(sigma->0) = -90.31229121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9842540E-02 (-0.3339833E-02) number of electron 49.9999944 magnetization augmentation part 2.0398722 magnetization Broyden mixing: rms(total) = 0.28415E-01 rms(broyden)= 0.28406E-01 rms(prec ) = 0.55034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6498 2.4938 2.4938 0.9605 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3110.60990970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83271935 PAW double counting = 5854.74266369 -5793.26615064 entropy T*S EENTRO = 0.01329890 eigenvalues EBANDS = -573.90469090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29804510 eV energy without entropy = -90.31134400 energy(sigma->0) = -90.30247807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4004234E-02 (-0.1017634E-02) number of electron 49.9999944 magnetization augmentation part 2.0460330 magnetization Broyden mixing: rms(total) = 0.16042E-01 rms(broyden)= 0.16034E-01 rms(prec ) = 0.31935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 2.6723 1.9946 1.3620 1.0074 1.1674 1.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3113.67330162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81504741 PAW double counting = 5775.98105023 -5714.46382736 entropy T*S EENTRO = 0.01328531 eigenvalues EBANDS = -570.86832749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30204933 eV energy without entropy = -90.31533464 energy(sigma->0) = -90.30647777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2029250E-02 (-0.3400573E-03) number of electron 49.9999944 magnetization augmentation part 2.0423892 magnetization Broyden mixing: rms(total) = 0.87673E-02 rms(broyden)= 0.87627E-02 rms(prec ) = 0.21174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6693 3.1798 2.5051 1.7867 1.0995 1.0995 0.9809 1.0335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3116.24495344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92072336 PAW double counting = 5804.55186263 -5743.04130638 entropy T*S EENTRO = 0.01332182 eigenvalues EBANDS = -568.39775077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30407858 eV energy without entropy = -90.31740040 energy(sigma->0) = -90.30851919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4073413E-02 (-0.2266994E-03) number of electron 49.9999944 magnetization augmentation part 2.0445366 magnetization Broyden mixing: rms(total) = 0.81208E-02 rms(broyden)= 0.81182E-02 rms(prec ) = 0.13325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6825 3.4556 2.3672 2.3672 0.9373 1.1262 1.1262 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3117.82465212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90488043 PAW double counting = 5782.13160967 -5720.60438315 entropy T*S EENTRO = 0.01333243 eigenvalues EBANDS = -566.82296346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30815199 eV energy without entropy = -90.32148443 energy(sigma->0) = -90.31259614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.2566551E-02 (-0.7512208E-04) number of electron 49.9999944 magnetization augmentation part 2.0433264 magnetization Broyden mixing: rms(total) = 0.29751E-02 rms(broyden)= 0.29716E-02 rms(prec ) = 0.68184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8286 5.0439 2.6524 2.1855 1.2397 0.9204 1.1222 1.1222 1.0857 1.0857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3118.74208053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93018071 PAW double counting = 5792.33323673 -5730.81035568 entropy T*S EENTRO = 0.01330475 eigenvalues EBANDS = -565.92902873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31071854 eV energy without entropy = -90.32402329 energy(sigma->0) = -90.31515346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2685957E-02 (-0.4658431E-04) number of electron 49.9999944 magnetization augmentation part 2.0427801 magnetization Broyden mixing: rms(total) = 0.38334E-02 rms(broyden)= 0.38321E-02 rms(prec ) = 0.56451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8866 5.8755 2.7135 2.3612 1.7444 0.9295 0.9295 1.0948 1.0948 1.0612 1.0612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3119.16269303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93054864 PAW double counting = 5794.64433740 -5733.12255567 entropy T*S EENTRO = 0.01330584 eigenvalues EBANDS = -565.51037188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31340450 eV energy without entropy = -90.32671034 energy(sigma->0) = -90.31783978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 762 total energy-change (2. order) :-0.1566549E-02 (-0.2875253E-04) number of electron 49.9999944 magnetization augmentation part 2.0428737 magnetization Broyden mixing: rms(total) = 0.19334E-02 rms(broyden)= 0.19318E-02 rms(prec ) = 0.29593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9820 6.6784 3.0603 2.6191 1.9363 1.0801 1.0801 1.1263 1.1263 1.2467 0.9628 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3119.24489552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92831999 PAW double counting = 5795.87179575 -5734.35046824 entropy T*S EENTRO = 0.01331684 eigenvalues EBANDS = -565.42706407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31497105 eV energy without entropy = -90.32828789 energy(sigma->0) = -90.31941000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8321556E-03 (-0.1275495E-04) number of electron 49.9999944 magnetization augmentation part 2.0433404 magnetization Broyden mixing: rms(total) = 0.15527E-02 rms(broyden)= 0.15521E-02 rms(prec ) = 0.20142E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9760 7.0861 3.4787 2.5715 2.0349 1.5104 1.0245 1.0245 1.1182 1.1182 0.9248 0.9099 0.9099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3119.14471839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92076211 PAW double counting = 5793.91945661 -5732.39743588 entropy T*S EENTRO = 0.01330887 eigenvalues EBANDS = -565.52120073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31580321 eV energy without entropy = -90.32911208 energy(sigma->0) = -90.32023950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.2191505E-03 (-0.2450178E-05) number of electron 49.9999944 magnetization augmentation part 2.0434550 magnetization Broyden mixing: rms(total) = 0.97458E-03 rms(broyden)= 0.97439E-03 rms(prec ) = 0.12587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0443 7.4457 3.9021 2.5626 2.5626 1.6692 1.0824 1.0824 1.1485 1.1485 1.0713 1.0713 0.9147 0.9147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3119.10750148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91865495 PAW double counting = 5793.34109986 -5731.81886706 entropy T*S EENTRO = 0.01330577 eigenvalues EBANDS = -565.55673859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31602236 eV energy without entropy = -90.32932813 energy(sigma->0) = -90.32045761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.1661007E-03 (-0.3056834E-05) number of electron 49.9999944 magnetization augmentation part 2.0432426 magnetization Broyden mixing: rms(total) = 0.30300E-03 rms(broyden)= 0.30222E-03 rms(prec ) = 0.42875E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0464 7.6732 4.3685 2.6318 2.4888 1.7476 1.4718 1.0866 1.0866 1.1385 1.1385 0.9285 0.9285 0.9802 0.9802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3119.10353828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91890019 PAW double counting = 5793.54027611 -5732.01821875 entropy T*S EENTRO = 0.01330488 eigenvalues EBANDS = -565.56093681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31618846 eV energy without entropy = -90.32949334 energy(sigma->0) = -90.32062342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2877607E-04 (-0.3436461E-06) number of electron 49.9999944 magnetization augmentation part 2.0432217 magnetization Broyden mixing: rms(total) = 0.24558E-03 rms(broyden)= 0.24552E-03 rms(prec ) = 0.32197E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0454 7.8036 4.5674 2.6559 2.6559 1.9352 1.5342 1.0984 1.0984 1.1700 1.1700 1.1195 1.1195 0.8997 0.8997 0.9539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3119.10636201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91925066 PAW double counting = 5793.89399890 -5732.37187868 entropy T*S EENTRO = 0.01330479 eigenvalues EBANDS = -565.55855510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31621723 eV energy without entropy = -90.32952202 energy(sigma->0) = -90.32065216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.1979844E-04 (-0.2740244E-06) number of electron 49.9999944 magnetization augmentation part 2.0432377 magnetization Broyden mixing: rms(total) = 0.71432E-04 rms(broyden)= 0.71195E-04 rms(prec ) = 0.10019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0751 7.9879 4.9806 3.0897 2.6360 1.8873 1.8873 1.1012 1.1012 1.1800 1.1800 1.1915 1.1915 0.9874 0.9874 0.9316 0.8808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3119.10594898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91929488 PAW double counting = 5793.66127438 -5732.13906461 entropy T*S EENTRO = 0.01330480 eigenvalues EBANDS = -565.55912169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31623703 eV energy without entropy = -90.32954183 energy(sigma->0) = -90.32067196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.4966738E-05 (-0.8368885E-07) number of electron 49.9999944 magnetization augmentation part 2.0432377 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.25887301 -Hartree energ DENC = -3119.10821168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91940662 PAW double counting = 5793.56203948 -5732.03985101 entropy T*S EENTRO = 0.01330457 eigenvalues EBANDS = -565.55695417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31624200 eV energy without entropy = -90.32954656 energy(sigma->0) = -90.32067685 -------------------------------------------------------------------------------------------------------- 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 -79.7262 2 -79.7183 3 -79.7161 4 -79.5410 5 -93.0786 6 -93.0754 7 -93.1258 8 -93.4250 9 -39.6240 10 -39.6671 11 -39.6656 12 -39.6331 13 -39.7583 14 -39.6127 15 -40.5446 16 -39.8033 17 -39.7332 18 -40.7922 E-fermi : -5.6780 XC(G=0): -2.5595 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3151 2.00000 2 -23.8329 2.00000 3 -23.6763 2.00000 4 -23.1518 2.00000 5 -14.2141 2.00000 6 -13.1683 2.00000 7 -12.8670 2.00000 8 -11.0988 2.00000 9 -10.6415 2.00000 10 -9.8930 2.00000 11 -9.6281 2.00000 12 -9.3067 2.00000 13 -9.2187 2.00000 14 -8.8475 2.00000 15 -8.6775 2.00000 16 -8.3770 2.00000 17 -8.1096 2.00000 18 -7.5961 2.00000 19 -7.4287 2.00000 20 -7.1466 2.00000 21 -6.9403 2.00000 22 -6.4212 2.00000 23 -6.2065 2.00120 24 -6.1624 2.00326 25 -5.8368 1.97713 26 -0.0353 0.00000 27 0.2282 0.00000 28 0.4522 0.00000 29 0.5459 0.00000 30 0.7193 0.00000 31 1.1265 0.00000 32 1.3797 0.00000 33 1.4889 0.00000 34 1.5938 0.00000 35 1.6558 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3156 2.00000 2 -23.8333 2.00000 3 -23.6768 2.00000 4 -23.1524 2.00000 5 -14.2143 2.00000 6 -13.1686 2.00000 7 -12.8674 2.00000 8 -11.0993 2.00000 9 -10.6414 2.00000 10 -9.8922 2.00000 11 -9.6286 2.00000 12 -9.3068 2.00000 13 -9.2227 2.00000 14 -8.8478 2.00000 15 -8.6779 2.00000 16 -8.3766 2.00000 17 -8.1093 2.00000 18 -7.5969 2.00000 19 -7.4294 2.00000 20 -7.1482 2.00000 21 -6.9405 2.00000 22 -6.4221 2.00000 23 -6.2075 2.00117 24 -6.1620 2.00328 25 -5.8412 1.98826 26 -0.0177 0.00000 27 0.2942 0.00000 28 0.4504 0.00000 29 0.6952 0.00000 30 0.7257 0.00000 31 1.0334 0.00000 32 1.2861 0.00000 33 1.3929 0.00000 34 1.5548 0.00000 35 1.7294 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3156 2.00000 2 -23.8333 2.00000 3 -23.6768 2.00000 4 -23.1523 2.00000 5 -14.2125 2.00000 6 -13.1700 2.00000 7 -12.8718 2.00000 8 -11.0896 2.00000 9 -10.6208 2.00000 10 -9.9359 2.00000 11 -9.6329 2.00000 12 -9.3250 2.00000 13 -9.2108 2.00000 14 -8.8384 2.00000 15 -8.6834 2.00000 16 -8.3235 2.00000 17 -8.1246 2.00000 18 -7.5979 2.00000 19 -7.4304 2.00000 20 -7.1484 2.00000 21 -6.9288 2.00000 22 -6.4491 2.00000 23 -6.1998 2.00140 24 -6.1635 2.00318 25 -5.8473 2.00209 26 0.0698 0.00000 27 0.2605 0.00000 28 0.4312 0.00000 29 0.5174 0.00000 30 0.9266 0.00000 31 1.0454 0.00000 32 1.1879 0.00000 33 1.4188 0.00000 34 1.6655 0.00000 35 1.7873 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3157 2.00000 2 -23.8333 2.00000 3 -23.6768 2.00000 4 -23.1523 2.00000 5 -14.2142 2.00000 6 -13.1686 2.00000 7 -12.8674 2.00000 8 -11.0994 2.00000 9 -10.6419 2.00000 10 -9.8933 2.00000 11 -9.6287 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-205.06890 -0.01501 0.03061 -0.45227 Local -2148.73563 -3555.60044 -292.48975 60.51343 151.46494 920.14119 n-local 15.71567 14.55149 15.65686 1.86492 -1.41536 0.35772 augment 7.13793 6.90880 7.95162 -0.25897 0.14559 0.46500 Kinetic 740.16262 735.63800 766.50129 -5.14842 1.76165 15.92812 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4112577 1.9978358 -2.4084016 -2.7847246 0.6484376 1.5166221 in kB -10.2719718 3.2008872 -3.8586864 -4.4616225 1.0389120 2.4298975 external PRESSURE = -3.6432570 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.522E+02 0.186E+03 0.735E+02 0.548E+02 -.200E+03 -.817E+02 -.256E+01 0.146E+02 0.813E+01 0.123E-03 -.398E-03 -.101E-03 -.190E+03 -.674E+02 -.107E+02 0.203E+03 0.739E+02 0.249E+02 -.133E+02 -.669E+01 -.142E+02 -.101E-03 0.172E-03 -.109E-03 0.137E+03 0.704E+02 -.161E+03 -.146E+03 -.763E+02 0.177E+03 0.893E+01 0.596E+01 -.158E+02 -.133E-03 0.517E-04 0.201E-03 0.147E+03 -.117E+03 0.982E+02 -.162E+03 0.122E+03 -.118E+03 0.170E+02 -.517E+01 0.192E+02 0.432E-04 0.280E-03 -.252E-04 0.980E+02 0.156E+03 -.410E+01 -.100E+03 -.159E+03 0.453E+01 0.198E+01 0.307E+01 -.367E+00 0.226E-04 -.163E-03 0.250E-04 -.167E+03 0.789E+02 0.611E+02 0.170E+03 -.791E+02 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3.28596 5.78141 5.03417 1.090040 -0.247668 -0.194176 3.27838 2.17563 5.64089 0.049985 -0.084413 0.057835 6.07202 3.25803 4.63997 0.156998 -0.164531 -0.009793 2.83149 5.15625 6.50831 0.176442 0.018998 0.014569 4.90407 6.15022 4.49323 -0.666467 -0.401918 0.112640 3.35995 1.09064 6.63211 0.031762 -0.237598 0.153097 2.27937 1.86403 4.59252 -0.082023 0.054041 -0.104825 6.48036 3.12393 3.21806 -0.028215 -0.160673 -0.055447 7.13994 2.85478 5.58182 0.101106 -0.096916 0.031465 1.46518 5.46924 7.02186 0.033838 0.278054 -0.427723 3.83934 5.73125 7.42685 0.134058 -0.155537 0.369323 3.88752 8.09811 5.22243 -0.761616 0.331933 -0.214074 4.74169 6.37040 3.04058 -0.195237 -0.142633 -0.172377 5.92354 7.18382 4.90853 -0.817333 0.165583 0.438128 3.23271 7.71207 5.03246 0.733832 0.993308 0.199082 ----------------------------------------------------------------------------------- total drift: 0.013739 -0.008027 -0.012531 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3162419980 eV energy without entropy= -90.3295465641 energy(sigma->0) = -90.32067685 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.220 2 1.239 2.978 0.005 4.223 3 1.237 2.978 0.005 4.219 4 1.247 2.921 0.006 4.174 5 0.674 0.965 0.313 1.952 6 0.674 0.967 0.315 1.956 7 0.673 0.958 0.301 1.932 8 0.671 0.917 0.271 1.859 9 0.155 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.151 14 0.154 0.001 0.000 0.155 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.154 17 0.149 0.001 0.000 0.149 18 0.149 0.001 0.000 0.150 -------------------------------------------------- tot 9.17 15.67 1.22 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 155.870 User time (sec): 155.010 System time (sec): 0.860 Elapsed time (sec): 156.041 Maximum memory used (kb): 889640. Average memory used (kb): N/A Minor page faults: 166313 Major page faults: 0 Voluntary context switches: 2885