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 02:01:50 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 0.471 0.228 0.489- 5 1.63 6 1.66 2 0.535 0.484 0.432- 6 1.63 8 1.70 3 0.322 0.358 0.669- 7 1.62 5 1.66 4 0.327 0.596 0.534- 18 0.98 7 1.69 8 2.18 5 0.331 0.224 0.572- 9 1.49 10 1.51 1 1.63 3 1.66 6 0.594 0.333 0.450- 11 1.49 12 1.49 2 1.63 1 1.66 7 0.284 0.516 0.677- 14 1.48 13 1.48 3 1.62 4 1.69 8 0.509 0.652 0.428- 16 1.51 17 1.51 15 1.56 2 1.70 4 2.18 9 0.330 0.104 0.660- 5 1.49 10 0.212 0.224 0.478- 5 1.51 11 0.650 0.277 0.324- 6 1.49 12 0.696 0.328 0.558- 6 1.49 13 0.137 0.533 0.690- 7 1.48 14 0.360 0.578 0.788- 7 1.48 15 0.416 0.776 0.445- 8 1.56 16 0.522 0.675 0.280- 8 1.51 17 0.614 0.698 0.527- 8 1.51 18 0.298 0.690 0.530- 4 0.98 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) 0.471479400 0.227800430 0.488749550 0.534990950 0.483857440 0.432308400 0.322005670 0.358235240 0.669181390 0.326599560 0.595706540 0.533949360 0.330753020 0.224355540 0.571623750 0.593996170 0.332999890 0.449780900 0.284224790 0.515707710 0.677122060 0.509322380 0.651742200 0.428300370 0.329674230 0.104079600 0.660298670 0.212224980 0.224291000 0.478379150 0.649687530 0.277254260 0.323903180 0.696292140 0.327754080 0.557627010 0.137489970 0.533201360 0.690012810 0.360465700 0.577922960 0.787656890 0.416194860 0.775687720 0.445345760 0.522353890 0.674512120 0.280085640 0.614436280 0.697603910 0.526929510 0.297894530 0.689805930 0.529803610 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) 0.47147940 0.22780043 0.48874955 0.53499095 0.48385744 0.43230840 0.32200567 0.35823524 0.66918139 0.32659956 0.59570654 0.53394936 0.33075302 0.22435554 0.57162375 0.59399617 0.33299989 0.44978090 0.28422479 0.51570771 0.67712206 0.50932238 0.65174220 0.42830037 0.32967423 0.10407960 0.66029867 0.21222498 0.22429100 0.47837915 0.64968753 0.27725426 0.32390318 0.69629214 0.32775408 0.55762701 0.13748997 0.53320136 0.69001281 0.36046570 0.57792296 0.78765689 0.41619486 0.77568772 0.44534576 0.52235389 0.67451212 0.28008564 0.61443628 0.69760391 0.52692951 0.29789453 0.68980593 0.52980361 position of ions in cartesian coordinates (Angst): 4.71479400 2.27800430 4.88749550 5.34990950 4.83857440 4.32308400 3.22005670 3.58235240 6.69181390 3.26599560 5.95706540 5.33949360 3.30753020 2.24355540 5.71623750 5.93996170 3.32999890 4.49780900 2.84224790 5.15707710 6.77122060 5.09322380 6.51742200 4.28300370 3.29674230 1.04079600 6.60298670 2.12224980 2.24291000 4.78379150 6.49687530 2.77254260 3.23903180 6.96292140 3.27754080 5.57627010 1.37489970 5.33201360 6.90012810 3.60465700 5.77922960 7.87656890 4.16194860 7.75687720 4.45345760 5.22353890 6.74512120 2.80085640 6.14436280 6.97603910 5.26929510 2.97894530 6.89805930 5.29803610 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1349 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) : 0.3716622E+03 (-0.1429657E+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 = 1113.73156827 -Hartree energ DENC = -2908.34071253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40026082 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00095020 eigenvalues EBANDS = -266.85275611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.66222824 eV energy without entropy = 371.66317844 energy(sigma->0) = 371.66254497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3668569E+03 (-0.3544381E+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 = 1113.73156827 -Hartree energ DENC = -2908.34071253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40026082 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00323281 eigenvalues EBANDS = -633.71381943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.80534793 eV energy without entropy = 4.80211513 energy(sigma->0) = 4.80427033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9880739E+02 (-0.9842417E+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 = 1113.73156827 -Hartree energ DENC = -2908.34071253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40026082 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01187993 eigenvalues EBANDS = -732.52985781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.00204333 eV energy without entropy = -94.01392326 energy(sigma->0) = -94.00600330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4826189E+01 (-0.4812536E+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 = 1113.73156827 -Hartree energ DENC = -2908.34071253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40026082 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159717 eigenvalues EBANDS = -737.35576387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.82823215 eV energy without entropy = -98.83982931 energy(sigma->0) = -98.83209787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1023857E+00 (-0.1023320E+00) number of electron 50.0000024 magnetization augmentation part 2.6597108 magnetization Broyden mixing: rms(total) = 0.21825E+01 rms(broyden)= 0.21815E+01 rms(prec ) = 0.26874E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -2908.34071253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40026082 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159701 eigenvalues EBANDS = -737.45814942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.93061786 eV energy without entropy = -98.94221487 energy(sigma->0) = -98.93448353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8350499E+01 (-0.2886972E+01) number of electron 50.0000022 magnetization augmentation part 2.1095392 magnetization Broyden mixing: rms(total) = 0.11202E+01 rms(broyden)= 0.11199E+01 rms(prec ) = 0.12603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1871 1.1871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3007.29812474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91024146 PAW double counting = 3051.09413157 -2989.42215599 entropy T*S EENTRO = 0.01582777 eigenvalues EBANDS = -635.24675872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58011919 eV energy without entropy = -90.59594696 energy(sigma->0) = -90.58539511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8652297E+00 (-0.1775861E+00) number of electron 50.0000022 magnetization augmentation part 2.0237737 magnetization Broyden mixing: rms(total) = 0.46910E+00 rms(broyden)= 0.46904E+00 rms(prec ) = 0.57835E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 1.1315 1.4279 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3033.01982368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.97766538 PAW double counting = 4582.38784862 -4520.81490772 entropy T*S EENTRO = 0.01439316 eigenvalues EBANDS = -610.62678474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71488952 eV energy without entropy = -89.72928267 energy(sigma->0) = -89.71968724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3899140E+00 (-0.6137175E-01) number of electron 50.0000022 magnetization augmentation part 2.0439598 magnetization Broyden mixing: rms(total) = 0.15723E+00 rms(broyden)= 0.15722E+00 rms(prec ) = 0.22100E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 2.1572 1.1075 1.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3047.89817999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.20432597 PAW double counting = 5261.46935367 -5199.88981628 entropy T*S EENTRO = 0.01204727 eigenvalues EBANDS = -596.58942560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.32497551 eV energy without entropy = -89.33702278 energy(sigma->0) = -89.32899126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8335061E-01 (-0.1287298E-01) number of electron 50.0000022 magnetization augmentation part 2.0481510 magnetization Broyden mixing: rms(total) = 0.44449E-01 rms(broyden)= 0.44426E-01 rms(prec ) = 0.92268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5009 2.3831 1.1386 1.1386 1.3431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3062.98558200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13817564 PAW double counting = 5511.69186912 -5450.15617713 entropy T*S EENTRO = 0.01216327 eigenvalues EBANDS = -582.30879326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24162489 eV energy without entropy = -89.25378817 energy(sigma->0) = -89.24567932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.1107390E-01 (-0.4908137E-02) number of electron 50.0000022 magnetization augmentation part 2.0366144 magnetization Broyden mixing: rms(total) = 0.33325E-01 rms(broyden)= 0.33312E-01 rms(prec ) = 0.59935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5814 2.3617 2.3617 0.9123 1.1355 1.1355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3072.11375843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52014448 PAW double counting = 5562.07480514 -5500.55659319 entropy T*S EENTRO = 0.01293982 eigenvalues EBANDS = -573.53480827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23055099 eV energy without entropy = -89.24349081 energy(sigma->0) = -89.23486426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2117119E-02 (-0.9856674E-03) number of electron 50.0000022 magnetization augmentation part 2.0414569 magnetization Broyden mixing: rms(total) = 0.11848E-01 rms(broyden)= 0.11843E-01 rms(prec ) = 0.32783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5655 2.7284 2.1981 0.9636 1.1718 1.1656 1.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3073.76430120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46359651 PAW double counting = 5499.28359566 -5437.72533484 entropy T*S EENTRO = 0.01290930 eigenvalues EBANDS = -571.86985300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23266811 eV energy without entropy = -89.24557741 energy(sigma->0) = -89.23697121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2251512E-02 (-0.3533488E-03) number of electron 50.0000022 magnetization augmentation part 2.0425638 magnetization Broyden mixing: rms(total) = 0.11883E-01 rms(broyden)= 0.11881E-01 rms(prec ) = 0.23364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5989 2.7356 2.7356 0.9483 1.2628 1.2628 1.1237 1.1237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3076.37850845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54099648 PAW double counting = 5502.45920118 -5440.89304601 entropy T*S EENTRO = 0.01300778 eigenvalues EBANDS = -569.34329007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23491962 eV energy without entropy = -89.24792741 energy(sigma->0) = -89.23925555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) :-0.5261284E-02 (-0.1639718E-03) number of electron 50.0000022 magnetization augmentation part 2.0415114 magnetization Broyden mixing: rms(total) = 0.64593E-02 rms(broyden)= 0.64577E-02 rms(prec ) = 0.12529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7392 4.0588 2.4674 2.2050 0.9264 1.1027 1.1027 1.0253 1.0253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3077.87824070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54169105 PAW double counting = 5492.20899887 -5430.63677805 entropy T*S EENTRO = 0.01334965 eigenvalues EBANDS = -567.85592119 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24018091 eV energy without entropy = -89.25353055 energy(sigma->0) = -89.24463079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2638163E-02 (-0.8757353E-04) number of electron 50.0000022 magnetization augmentation part 2.0404483 magnetization Broyden mixing: rms(total) = 0.47267E-02 rms(broyden)= 0.47254E-02 rms(prec ) = 0.80625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7817 4.7464 2.5627 2.3349 1.1775 1.1775 0.9068 1.0686 1.0305 1.0305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.07252225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57723115 PAW double counting = 5502.05210469 -5440.48117119 entropy T*S EENTRO = 0.01341273 eigenvalues EBANDS = -566.69859365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24281907 eV energy without entropy = -89.25623179 energy(sigma->0) = -89.24728998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.2749587E-02 (-0.5163515E-04) number of electron 50.0000022 magnetization augmentation part 2.0404343 magnetization Broyden mixing: rms(total) = 0.27415E-02 rms(broyden)= 0.27401E-02 rms(prec ) = 0.46554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8193 5.6264 2.6762 2.2127 1.6076 1.0705 1.0705 1.1119 1.1119 0.9072 0.7985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.30629892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57315555 PAW double counting = 5499.97390204 -5438.40426333 entropy T*S EENTRO = 0.01335163 eigenvalues EBANDS = -566.46213508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24556866 eV energy without entropy = -89.25892029 energy(sigma->0) = -89.25001920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1284873E-02 (-0.1438355E-04) number of electron 50.0000022 magnetization augmentation part 2.0409737 magnetization Broyden mixing: rms(total) = 0.23042E-02 rms(broyden)= 0.23037E-02 rms(prec ) = 0.34831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9223 6.2742 2.9922 2.4281 2.0461 0.9296 1.0352 1.0352 1.1436 1.1436 1.0590 1.0590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.25678250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56365646 PAW double counting = 5498.23739540 -5436.66683279 entropy T*S EENTRO = 0.01334207 eigenvalues EBANDS = -566.50435164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24685353 eV energy without entropy = -89.26019560 energy(sigma->0) = -89.25130089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.9558879E-03 (-0.1328315E-04) number of electron 50.0000022 magnetization augmentation part 2.0411852 magnetization Broyden mixing: rms(total) = 0.98402E-03 rms(broyden)= 0.98309E-03 rms(prec ) = 0.15731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 6.6573 3.0558 2.3486 2.3486 1.7001 1.0443 1.0443 1.1186 1.1186 0.9852 0.9852 0.9095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.28618401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56174558 PAW double counting = 5499.65374504 -5438.08350043 entropy T*S EENTRO = 0.01337327 eigenvalues EBANDS = -566.47370833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24780942 eV energy without entropy = -89.26118269 energy(sigma->0) = -89.25226718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.4060431E-03 (-0.5275008E-05) number of electron 50.0000022 magnetization augmentation part 2.0409038 magnetization Broyden mixing: rms(total) = 0.90772E-03 rms(broyden)= 0.90727E-03 rms(prec ) = 0.12150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9621 7.2094 3.6536 2.5527 2.2165 1.0705 1.0705 1.4626 1.1073 1.1073 0.9309 0.9670 1.0794 1.0794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.26556946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56143166 PAW double counting = 5500.88239948 -5439.31244197 entropy T*S EENTRO = 0.01338096 eigenvalues EBANDS = -566.49413559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24821546 eV energy without entropy = -89.26159643 energy(sigma->0) = -89.25267578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7993501E-04 (-0.9701135E-06) number of electron 50.0000022 magnetization augmentation part 2.0409413 magnetization Broyden mixing: rms(total) = 0.40419E-03 rms(broyden)= 0.40404E-03 rms(prec ) = 0.58331E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9777 7.2632 3.9452 2.5604 2.1415 1.6429 1.6429 1.0675 1.0675 1.1431 1.1431 1.2174 0.9239 0.9648 0.9648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.26408110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56093077 PAW double counting = 5500.63669558 -5439.06655747 entropy T*S EENTRO = 0.01336274 eigenvalues EBANDS = -566.49536538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24829540 eV energy without entropy = -89.26165814 energy(sigma->0) = -89.25274964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.8981377E-04 (-0.1986514E-05) number of electron 50.0000022 magnetization augmentation part 2.0410138 magnetization Broyden mixing: rms(total) = 0.55417E-03 rms(broyden)= 0.55371E-03 rms(prec ) = 0.71279E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0177 7.5850 4.6048 2.6785 2.6785 1.9655 1.4524 1.0952 1.0952 1.1282 1.1282 1.0227 1.0227 0.9074 0.9504 0.9504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.25338081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56059032 PAW double counting = 5500.13743657 -5438.56714590 entropy T*S EENTRO = 0.01334774 eigenvalues EBANDS = -566.50595259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24838521 eV energy without entropy = -89.26173295 energy(sigma->0) = -89.25283446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2648644E-04 (-0.3892465E-06) number of electron 50.0000022 magnetization augmentation part 2.0409655 magnetization Broyden mixing: rms(total) = 0.33971E-03 rms(broyden)= 0.33967E-03 rms(prec ) = 0.43423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9863 7.7485 4.7092 2.8702 2.4832 2.0122 1.6423 1.1213 1.1213 1.0131 1.0131 1.1177 1.1177 0.9365 0.9365 0.9692 0.9692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.25590713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56083615 PAW double counting = 5500.28570177 -5438.71551802 entropy T*S EENTRO = 0.01335731 eigenvalues EBANDS = -566.50360125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24841170 eV energy without entropy = -89.26176901 energy(sigma->0) = -89.25286413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.4576123E-05 (-0.2940656E-06) number of electron 50.0000022 magnetization augmentation part 2.0409655 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1113.73156827 -Hartree energ DENC = -3079.25989532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56103644 PAW double counting = 5500.40383820 -5438.83371401 entropy T*S EENTRO = 0.01336375 eigenvalues EBANDS = -566.49976479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24841627 eV energy without entropy = -89.26178002 energy(sigma->0) = -89.25287086 -------------------------------------------------------------------------------------------------------- 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 -79.4866 2 -79.0984 3 -80.0349 4 -80.8177 5 -93.2284 6 -92.8361 7 -93.5957 8 -92.8117 9 -39.7089 10 -39.6760 11 -39.3508 12 -39.3955 13 -40.1030 14 -40.1097 15 -38.7802 16 -39.0518 17 -39.1609 18 -44.5592 E-fermi : -5.1251 XC(G=0): -2.6005 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2172 2.00000 2 -24.2064 2.00000 3 -23.5727 2.00000 4 -22.9320 2.00000 5 -14.2902 2.00000 6 -13.3662 2.00000 7 -12.9607 2.00000 8 -11.8293 2.00000 9 -10.6532 2.00000 10 -10.2511 2.00000 11 -9.6543 2.00000 12 -9.2732 2.00000 13 -9.2060 2.00000 14 -8.6953 2.00000 15 -8.6339 2.00000 16 -8.3214 2.00000 17 -8.1433 2.00000 18 -7.5788 2.00000 19 -7.2944 2.00000 20 -7.0570 2.00000 21 -6.7086 2.00000 22 -6.4018 2.00000 23 -6.1166 2.00000 24 -5.5859 2.00532 25 -5.2869 1.98446 26 -0.1073 -0.00000 27 -0.0576 -0.00000 28 0.1829 -0.00000 29 0.6424 0.00000 30 0.9127 0.00000 31 1.1854 0.00000 32 1.2855 0.00000 33 1.4324 0.00000 34 1.5370 0.00000 35 1.6410 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2178 2.00000 2 -24.2068 2.00000 3 -23.5732 2.00000 4 -22.9325 2.00000 5 -14.2903 2.00000 6 -13.3667 2.00000 7 -12.9609 2.00000 8 -11.8301 2.00000 9 -10.6527 2.00000 10 -10.2514 2.00000 11 -9.6549 2.00000 12 -9.2734 2.00000 13 -9.2083 2.00000 14 -8.6939 2.00000 15 -8.6346 2.00000 16 -8.3223 2.00000 17 -8.1441 2.00000 18 -7.5793 2.00000 19 -7.2950 2.00000 20 -7.0585 2.00000 21 -6.7092 2.00000 22 -6.4037 2.00000 23 -6.1178 2.00000 24 -5.5870 2.00520 25 -5.2875 1.98594 26 -0.1193 -0.00000 27 0.0817 -0.00000 28 0.2678 0.00000 29 0.6361 0.00000 30 0.7540 0.00000 31 1.0146 0.00000 32 1.2127 0.00000 33 1.3635 0.00000 34 1.5139 0.00000 35 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-458.40609 E(xc) -204.08357 -203.08234 -204.41921 -0.02678 -0.18674 -0.59716 Local -1541.30160 -3596.27849 -779.38916 145.93792 189.39355 1096.60929 n-local 13.52274 15.83026 14.66348 -2.77812 0.98517 2.61932 augment 8.04510 5.66247 8.31494 0.85411 0.06797 0.34536 Kinetic 759.22851 709.30242 767.97134 9.66273 3.41347 12.13669 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8460687 -4.8278127 -2.7554964 0.7596456 -0.0903663 -1.5657680 in kB -4.5599068 -7.7350120 -4.4147939 1.2170869 -0.1447828 -2.5086380 external PRESSURE = -5.5699042 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 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3.22006 3.58235 6.69181 0.001294 -0.064125 -0.131890 3.26600 5.95707 5.33949 -0.235356 -0.043450 0.189248 3.30753 2.24356 5.71624 -0.073094 -0.117320 -0.037463 5.93996 3.33000 4.49781 -0.287970 0.033863 -0.089198 2.84225 5.15708 6.77122 -0.162779 -0.037665 0.190706 5.09322 6.51742 4.28300 0.334517 0.085579 0.016662 3.29674 1.04080 6.60299 -0.014642 0.137908 -0.074463 2.12225 2.24291 4.78379 0.273985 0.016851 0.146754 6.49688 2.77254 3.23903 0.044417 0.156186 -0.108453 6.96292 3.27754 5.57627 0.017903 0.079598 0.085533 1.37490 5.33201 6.90013 -0.090395 0.052798 0.077833 3.60466 5.77923 7.87657 0.024949 0.005458 0.114277 4.16195 7.75688 4.45346 0.053594 -0.163984 -0.056089 5.22354 6.74512 2.80086 0.331525 -0.126914 0.123569 6.14436 6.97604 5.26930 -0.046322 -0.064217 -0.352783 2.97895 6.89806 5.29804 -0.037264 -0.159688 -0.069970 ----------------------------------------------------------------------------------- total drift: -0.008437 0.026816 0.011521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2484162724 eV energy without entropy= -89.2617800220 energy(sigma->0) = -89.25287086 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.968 0.005 4.211 2 1.231 2.972 0.004 4.207 3 1.236 2.976 0.005 4.217 4 1.252 2.943 0.010 4.205 5 0.671 0.948 0.301 1.920 6 0.668 0.952 0.308 1.928 7 0.679 0.963 0.293 1.934 8 0.662 0.890 0.211 1.763 9 0.151 0.001 0.000 0.152 10 0.150 0.001 0.000 0.150 11 0.153 0.001 0.000 0.153 12 0.153 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 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.150 17 0.149 0.001 0.000 0.149 18 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 9.15 15.62 1.14 25.90 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 159.323 User time (sec): 158.536 System time (sec): 0.788 Elapsed time (sec): 159.441 Maximum memory used (kb): 890056. Average memory used (kb): N/A Minor page faults: 118936 Major page faults: 0 Voluntary context switches: 2802