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 02:07:27 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 0.227 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 0.535- 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 0.449- 12 1.49 11 1.49 2 1.63 1 1.66 7 0.284 0.515 0.678- 14 1.48 13 1.48 3 1.62 4 1.69 8 0.509 0.651 0.428- 16 1.50 17 1.51 15 1.56 2 1.70 4 2.18 9 0.329 0.104 0.661- 5 1.49 10 0.213 0.225 0.479- 5 1.51 11 0.650 0.278 0.323- 6 1.49 12 0.695 0.328 0.557- 6 1.49 13 0.138 0.534 0.689- 7 1.48 14 0.360 0.578 0.789- 7 1.48 15 0.415 0.775 0.445- 8 1.56 16 0.523 0.674 0.281- 8 1.50 17 0.613 0.697 0.527- 8 1.51 18 0.300 0.690 0.529- 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) 0.471420650 0.227437320 0.488516850 0.534738210 0.483708940 0.431761990 0.322301300 0.358086050 0.669446160 0.327388410 0.595682310 0.534823800 0.330906990 0.224325350 0.571847320 0.593548280 0.333053130 0.449348420 0.284371570 0.515446620 0.677790120 0.508862750 0.651458390 0.428386770 0.329439090 0.104127650 0.660561690 0.212561070 0.224837500 0.478645360 0.649900970 0.277643250 0.323482120 0.695402260 0.328491670 0.557406050 0.137734190 0.533887110 0.689037180 0.360170540 0.577797910 0.788706010 0.415144520 0.774982940 0.444806370 0.523166150 0.674274540 0.280928930 0.613471430 0.697412460 0.526692370 0.299557690 0.689864800 0.528870500 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) 0.47142065 0.22743732 0.48851685 0.53473821 0.48370894 0.43176199 0.32230130 0.35808605 0.66944616 0.32738841 0.59568231 0.53482380 0.33090699 0.22432535 0.57184732 0.59354828 0.33305313 0.44934842 0.28437157 0.51544662 0.67779012 0.50886275 0.65145839 0.42838677 0.32943909 0.10412765 0.66056169 0.21256107 0.22483750 0.47864536 0.64990097 0.27764325 0.32348212 0.69540226 0.32849167 0.55740605 0.13773419 0.53388711 0.68903718 0.36017054 0.57779791 0.78870601 0.41514452 0.77498294 0.44480637 0.52316615 0.67427454 0.28092893 0.61347143 0.69741246 0.52669237 0.29955769 0.68986480 0.52887050 position of ions in cartesian coordinates (Angst): 4.71420650 2.27437320 4.88516850 5.34738210 4.83708940 4.31761990 3.22301300 3.58086050 6.69446160 3.27388410 5.95682310 5.34823800 3.30906990 2.24325350 5.71847320 5.93548280 3.33053130 4.49348420 2.84371570 5.15446620 6.77790120 5.08862750 6.51458390 4.28386770 3.29439090 1.04127650 6.60561690 2.12561070 2.24837500 4.78645360 6.49900970 2.77643250 3.23482120 6.95402260 3.28491670 5.57406050 1.37734190 5.33887110 6.89037180 3.60170540 5.77797910 7.88706010 4.15144520 7.74982940 4.44806370 5.23166150 6.74274540 2.80928930 6.13471430 6.97412460 5.26692370 2.99557690 6.89864800 5.28870500 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4066 (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) : 0.3720004E+03 (-0.1429913E+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 = 1116.34661439 -Hartree energ DENC = -2910.44624927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43428170 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00028929 eigenvalues EBANDS = -267.05874133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.00043419 eV energy without entropy = 372.00072348 energy(sigma->0) = 372.00053062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3671952E+03 (-0.3547570E+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 = 1116.34661439 -Hartree energ DENC = -2910.44624927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43428170 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00341947 eigenvalues EBANDS = -634.25763029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.80525399 eV energy without entropy = 4.80183452 energy(sigma->0) = 4.80411417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.9883629E+02 (-0.9845482E+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 = 1116.34661439 -Hartree energ DENC = -2910.44624927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43428170 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01186860 eigenvalues EBANDS = -733.10236450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.03103109 eV energy without entropy = -94.04289969 energy(sigma->0) = -94.03498729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4819412E+01 (-0.4806033E+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 = 1116.34661439 -Hartree energ DENC = -2910.44624927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43428170 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159730 eigenvalues EBANDS = -737.92150489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.85044278 eV energy without entropy = -98.86204008 energy(sigma->0) = -98.85430854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1026285E+00 (-0.1025707E+00) number of electron 50.0000010 magnetization augmentation part 2.6606381 magnetization Broyden mixing: rms(total) = 0.21855E+01 rms(broyden)= 0.21845E+01 rms(prec ) = 0.26902E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -2910.44624927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43428170 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159707 eigenvalues EBANDS = -738.02413313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.95307125 eV energy without entropy = -98.96466831 energy(sigma->0) = -98.95693694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8360498E+01 (-0.2886547E+01) number of electron 50.0000011 magnetization augmentation part 2.1112712 magnetization Broyden mixing: rms(total) = 0.11216E+01 rms(broyden)= 0.11212E+01 rms(prec ) = 0.12618E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3009.49736643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94969853 PAW double counting = 3055.15048284 -2993.48245766 entropy T*S EENTRO = 0.01711837 eigenvalues EBANDS = -635.71181496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59257372 eV energy without entropy = -90.60969209 energy(sigma->0) = -90.59827985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8686898E+00 (-0.1783957E+00) number of electron 50.0000011 magnetization augmentation part 2.0249381 magnetization Broyden mixing: rms(total) = 0.46924E+00 rms(broyden)= 0.46918E+00 rms(prec ) = 0.57850E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 1.1326 1.4284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3035.41325501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.02828472 PAW double counting = 4594.31740338 -4532.75223493 entropy T*S EENTRO = 0.01584431 eigenvalues EBANDS = -610.90169201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72388396 eV energy without entropy = -89.73972827 energy(sigma->0) = -89.72916540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3908744E+00 (-0.6132734E-01) number of electron 50.0000011 magnetization augmentation part 2.0450909 magnetization Broyden mixing: rms(total) = 0.15716E+00 rms(broyden)= 0.15714E+00 rms(prec ) = 0.22093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4571 2.1561 1.1076 1.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3050.29891325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.25478626 PAW double counting = 5275.29280825 -5213.72167243 entropy T*S EENTRO = 0.01247890 eigenvalues EBANDS = -596.85426290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.33300959 eV energy without entropy = -89.34548849 energy(sigma->0) = -89.33716922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8342360E-01 (-0.1299061E-01) number of electron 50.0000011 magnetization augmentation part 2.0494855 magnetization Broyden mixing: rms(total) = 0.44439E-01 rms(broyden)= 0.44416E-01 rms(prec ) = 0.92321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 2.3814 1.1458 1.1458 1.3245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3065.36374224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18815471 PAW double counting = 5526.73374542 -5465.20619922 entropy T*S EENTRO = 0.01253943 eigenvalues EBANDS = -582.59584966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24958599 eV energy without entropy = -89.26212542 energy(sigma->0) = -89.25376580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.1124684E-01 (-0.4795326E-02) number of electron 50.0000011 magnetization augmentation part 2.0380418 magnetization Broyden mixing: rms(total) = 0.32985E-01 rms(broyden)= 0.32972E-01 rms(prec ) = 0.59783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5854 2.3708 2.3708 0.9124 1.1366 1.1366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3074.47534646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56985163 PAW double counting = 5578.75849770 -5517.24867394 entropy T*S EENTRO = 0.01356299 eigenvalues EBANDS = -573.83799665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.23833915 eV energy without entropy = -89.25190213 energy(sigma->0) = -89.24286014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2071806E-02 (-0.9335281E-03) number of electron 50.0000011 magnetization augmentation part 2.0425902 magnetization Broyden mixing: rms(total) = 0.11915E-01 rms(broyden)= 0.11911E-01 rms(prec ) = 0.32702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 2.7400 2.1793 0.9584 1.2082 1.1734 1.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3076.26989340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51894595 PAW double counting = 5516.45978747 -5454.91026933 entropy T*S EENTRO = 0.01363141 eigenvalues EBANDS = -572.03437862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24041095 eV energy without entropy = -89.25404236 energy(sigma->0) = -89.24495476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.2406409E-02 (-0.3603926E-03) number of electron 50.0000011 magnetization augmentation part 2.0437862 magnetization Broyden mixing: rms(total) = 0.11716E-01 rms(broyden)= 0.11714E-01 rms(prec ) = 0.23001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5971 2.7301 2.7301 0.9513 1.2600 1.2600 1.1243 1.1243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3078.90750252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59647257 PAW double counting = 5519.15543612 -5457.59764870 entropy T*S EENTRO = 0.01378197 eigenvalues EBANDS = -569.48512239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24281736 eV energy without entropy = -89.25659934 energy(sigma->0) = -89.24741135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) :-0.5130027E-02 (-0.1405256E-03) number of electron 50.0000011 magnetization augmentation part 2.0430051 magnetization Broyden mixing: rms(total) = 0.63967E-02 rms(broyden)= 0.63954E-02 rms(prec ) = 0.12544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7495 4.1233 2.4962 2.1689 1.1192 1.1192 0.9226 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3080.29302722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59271414 PAW double counting = 5507.33208393 -5445.76814571 entropy T*S EENTRO = 0.01429692 eigenvalues EBANDS = -568.10763503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24794739 eV energy without entropy = -89.26224431 energy(sigma->0) = -89.25271303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2733773E-02 (-0.9405716E-04) number of electron 50.0000011 magnetization augmentation part 2.0418083 magnetization Broyden mixing: rms(total) = 0.45344E-02 rms(broyden)= 0.45329E-02 rms(prec ) = 0.78513E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7816 4.7889 2.5705 2.3144 1.1686 1.1686 0.9057 1.0785 1.0197 1.0197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.52799411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62872392 PAW double counting = 5517.51656382 -5455.95418735 entropy T*S EENTRO = 0.01447672 eigenvalues EBANDS = -566.91002974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25068116 eV energy without entropy = -89.26515788 energy(sigma->0) = -89.25550674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.2611847E-02 (-0.4107154E-04) number of electron 50.0000011 magnetization augmentation part 2.0417276 magnetization Broyden mixing: rms(total) = 0.26172E-02 rms(broyden)= 0.26162E-02 rms(prec ) = 0.45748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8337 5.6932 2.6792 2.2511 1.6472 1.0883 1.0883 1.1022 1.1022 0.9059 0.7792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.75824118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62560813 PAW double counting = 5516.42464691 -5454.86362003 entropy T*S EENTRO = 0.01445752 eigenvalues EBANDS = -566.67790994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25329301 eV energy without entropy = -89.26775053 energy(sigma->0) = -89.25811218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1472889E-02 (-0.1860309E-04) number of electron 50.0000011 magnetization augmentation part 2.0423634 magnetization Broyden mixing: rms(total) = 0.23669E-02 rms(broyden)= 0.23662E-02 rms(prec ) = 0.34955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9390 6.3446 3.0407 2.4517 2.0767 1.1463 1.1463 0.9339 1.0230 1.0230 1.0714 1.0714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.72271489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61598639 PAW double counting = 5514.63901827 -5453.07718632 entropy T*S EENTRO = 0.01445267 eigenvalues EBANDS = -566.70608759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25476590 eV energy without entropy = -89.26921857 energy(sigma->0) = -89.25958345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.9004662E-03 (-0.1323443E-04) number of electron 50.0000011 magnetization augmentation part 2.0424473 magnetization Broyden mixing: rms(total) = 0.94251E-03 rms(broyden)= 0.94147E-03 rms(prec ) = 0.15088E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9299 6.6923 3.0920 2.3213 2.3213 1.5374 1.0582 1.0582 1.1196 1.1196 0.9779 0.9779 0.8828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.75102175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61437931 PAW double counting = 5515.97304766 -5454.41162342 entropy T*S EENTRO = 0.01453092 eigenvalues EBANDS = -566.67674467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25566636 eV energy without entropy = -89.27019729 energy(sigma->0) = -89.26051001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3310809E-03 (-0.3592197E-05) number of electron 50.0000011 magnetization augmentation part 2.0422902 magnetization Broyden mixing: rms(total) = 0.76632E-03 rms(broyden)= 0.76602E-03 rms(prec ) = 0.10798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9730 7.2092 3.6695 2.5750 2.2176 1.6158 1.0664 1.0664 1.1319 1.1319 0.9169 0.9169 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.71710508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61337225 PAW double counting = 5516.65175548 -5455.09031159 entropy T*S EENTRO = 0.01453665 eigenvalues EBANDS = -566.71001074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25599745 eV energy without entropy = -89.27053410 energy(sigma->0) = -89.26084300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.1244191E-03 (-0.1217359E-05) number of electron 50.0000011 magnetization augmentation part 2.0422719 magnetization Broyden mixing: rms(total) = 0.38757E-03 rms(broyden)= 0.38743E-03 rms(prec ) = 0.55744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0130 7.3748 4.0385 2.5650 2.1845 1.7853 1.7853 1.0690 1.0690 1.1567 1.1567 1.1472 0.9287 0.9608 0.9608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.71873427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61334215 PAW double counting = 5516.76579961 -5455.20426924 entropy T*S EENTRO = 0.01452318 eigenvalues EBANDS = -566.70854887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25612186 eV energy without entropy = -89.27064505 energy(sigma->0) = -89.26096293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.8134614E-04 (-0.1936425E-05) number of electron 50.0000011 magnetization augmentation part 2.0423562 magnetization Broyden mixing: rms(total) = 0.59088E-03 rms(broyden)= 0.59047E-03 rms(prec ) = 0.76107E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0322 7.6448 4.6138 2.6962 2.6962 1.9823 1.5597 1.0922 1.0922 1.1020 1.1020 1.0904 1.0904 0.9209 0.9209 0.8781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.70723392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61278268 PAW double counting = 5516.26281209 -5454.70115685 entropy T*S EENTRO = 0.01450617 eigenvalues EBANDS = -566.71967898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25620321 eV energy without entropy = -89.27070938 energy(sigma->0) = -89.26103860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2361890E-04 (-0.4358111E-06) number of electron 50.0000011 magnetization augmentation part 2.0423007 magnetization Broyden mixing: rms(total) = 0.33481E-03 rms(broyden)= 0.33476E-03 rms(prec ) = 0.42789E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9757 7.7767 4.6818 2.8164 2.4945 1.9118 1.7776 1.0806 1.0806 1.1248 1.1248 0.9153 0.9153 0.9689 0.9689 0.9865 0.9865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.71250490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61325433 PAW double counting = 5516.49892647 -5454.93740865 entropy T*S EENTRO = 0.01452273 eigenvalues EBANDS = -566.71478239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25622683 eV energy without entropy = -89.27074956 energy(sigma->0) = -89.26106774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2443809E-05 (-0.2724715E-06) number of electron 50.0000011 magnetization augmentation part 2.0423007 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1116.34661439 -Hartree energ DENC = -3081.71537471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61336743 PAW double counting = 5516.55982394 -5454.99833965 entropy T*S EENTRO = 0.01453026 eigenvalues EBANDS = -566.71200213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25622927 eV energy without entropy = -89.27075954 energy(sigma->0) = -89.26107269 -------------------------------------------------------------------------------------------------------- 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 -79.4855 2 -79.0914 3 -80.0492 4 -80.8063 5 -93.2282 6 -92.8184 7 -93.6033 8 -92.8030 9 -39.7163 10 -39.6762 11 -39.3326 12 -39.3747 13 -40.1124 14 -40.1133 15 -38.8185 16 -39.0730 17 -39.1850 18 -44.5495 E-fermi : -5.1497 XC(G=0): -2.5972 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2084 2.00000 2 -24.2177 2.00000 3 -23.5757 2.00000 4 -22.9355 2.00000 5 -14.3175 2.00000 6 -13.3698 2.00000 7 -12.9905 2.00000 8 -11.8205 2.00000 9 -10.6537 2.00000 10 -10.2502 2.00000 11 -9.6570 2.00000 12 -9.2790 2.00000 13 -9.2049 2.00000 14 -8.7013 2.00000 15 -8.6280 2.00000 16 -8.3229 2.00000 17 -8.1454 2.00000 18 -7.5798 2.00000 19 -7.3019 2.00000 20 -7.0570 2.00000 21 -6.7090 2.00000 22 -6.4067 2.00000 23 -6.1206 2.00000 24 -5.5791 2.00966 25 -5.3098 1.98046 26 -0.0961 -0.00000 27 -0.0471 -0.00000 28 0.1843 0.00000 29 0.6470 0.00000 30 0.9092 0.00000 31 1.1882 0.00000 32 1.2891 0.00000 33 1.4393 0.00000 34 1.5419 0.00000 35 1.6558 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2090 2.00000 2 -24.2181 2.00000 3 -23.5762 2.00000 4 -22.9360 2.00000 5 -14.3177 2.00000 6 -13.3703 2.00000 7 -12.9907 2.00000 8 -11.8213 2.00000 9 -10.6531 2.00000 10 -10.2505 2.00000 11 -9.6576 2.00000 12 -9.2792 2.00000 13 -9.2072 2.00000 14 -8.6999 2.00000 15 -8.6286 2.00000 16 -8.3238 2.00000 17 -8.1462 2.00000 18 -7.5803 2.00000 19 -7.3025 2.00000 20 -7.0585 2.00000 21 -6.7096 2.00000 22 -6.4086 2.00000 23 -6.1218 2.00000 24 -5.5802 2.00948 25 -5.3105 1.98222 26 -0.1037 -0.00000 27 0.0905 -0.00000 28 0.2642 0.00000 29 0.6399 0.00000 30 0.7545 0.00000 31 1.0176 0.00000 32 1.2112 0.00000 33 1.3693 0.00000 34 1.5261 0.00000 35 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-460.20679 E(xc) -204.14714 -203.14101 -204.47686 -0.02126 -0.19536 -0.60504 Local -1530.88169 -3600.59211 -790.62836 145.24688 189.17067 1101.31659 n-local 13.53403 15.83248 14.72100 -2.81379 1.01121 2.62350 augment 8.05815 5.66590 8.31487 0.84399 0.08744 0.34660 Kinetic 759.58320 709.54581 768.18963 9.48755 3.65984 12.23359 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6380321 -4.5632983 -2.5644538 0.6807713 -0.0669186 -1.4775846 in kB -4.2265953 -7.3112130 -4.1087097 1.0907163 -0.1072154 -2.3673526 external PRESSURE = -5.2155060 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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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2562292738 eV energy without entropy= -89.2707595372 energy(sigma->0) = -89.26107269 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.967 0.005 4.211 2 1.231 2.973 0.004 4.209 3 1.236 2.976 0.005 4.217 4 1.252 2.945 0.010 4.206 5 0.671 0.949 0.301 1.921 6 0.668 0.953 0.309 1.931 7 0.678 0.962 0.292 1.933 8 0.663 0.894 0.213 1.769 9 0.151 0.001 0.000 0.152 10 0.150 0.001 0.000 0.151 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.153 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 0.151 0.001 0.000 0.151 17 0.149 0.001 0.000 0.150 18 0.147 0.006 0.000 0.153 -------------------------------------------------- tot 9.15 15.63 1.14 25.92 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.650 User time (sec): 156.766 System time (sec): 0.884 Elapsed time (sec): 157.823 Maximum memory used (kb): 890812. Average memory used (kb): N/A Minor page faults: 166873 Major page faults: 0 Voluntary context switches: 3476