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 04:08:23 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 0.460 0.259 0.493- 6 1.63 5 1.64 2 0.528 0.492 0.374- 6 1.64 8 1.65 3 0.309 0.350 0.699- 7 1.64 5 1.65 4 0.324 0.607 0.615- 18 0.97 7 1.65 5 0.325 0.235 0.582- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.582 0.349 0.433- 11 1.49 12 1.49 1 1.63 2 1.64 7 0.263 0.505 0.729- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.557 0.654 0.366- 17 1.49 16 1.50 15 1.50 2 1.65 9 0.338 0.102 0.648- 5 1.48 10 0.207 0.240 0.492- 5 1.48 11 0.641 0.272 0.319- 6 1.49 12 0.684 0.374 0.539- 6 1.49 13 0.114 0.517 0.726- 7 1.50 14 0.321 0.539 0.862- 7 1.49 15 0.428 0.723 0.329- 8 1.50 16 0.659 0.681 0.260- 8 1.50 17 0.608 0.708 0.495- 8 1.49 18 0.262 0.665 0.569- 4 0.97 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) 0.459847370 0.259118610 0.493201560 0.527674370 0.492111070 0.374257700 0.309266380 0.350371980 0.698998330 0.324316490 0.606584410 0.614621520 0.324926210 0.234646500 0.582404940 0.582035590 0.348849460 0.432551220 0.263432620 0.505032640 0.729355560 0.556527740 0.654262750 0.366103120 0.337698750 0.102442120 0.648389730 0.207437790 0.239862720 0.492004340 0.640898650 0.272428390 0.319312490 0.683951890 0.374182740 0.538872530 0.114174920 0.516945030 0.725861360 0.321419370 0.538691110 0.862439120 0.428181310 0.722503350 0.328741160 0.659110080 0.680818640 0.260083660 0.607623940 0.708464810 0.495240360 0.261562730 0.665201720 0.568619090 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) 0.45984737 0.25911861 0.49320156 0.52767437 0.49211107 0.37425770 0.30926638 0.35037198 0.69899833 0.32431649 0.60658441 0.61462152 0.32492621 0.23464650 0.58240494 0.58203559 0.34884946 0.43255122 0.26343262 0.50503264 0.72935556 0.55652774 0.65426275 0.36610312 0.33769875 0.10244212 0.64838973 0.20743779 0.23986272 0.49200434 0.64089865 0.27242839 0.31931249 0.68395189 0.37418274 0.53887253 0.11417492 0.51694503 0.72586136 0.32141937 0.53869111 0.86243912 0.42818131 0.72250335 0.32874116 0.65911008 0.68081864 0.26008366 0.60762394 0.70846481 0.49524036 0.26156273 0.66520172 0.56861909 position of ions in cartesian coordinates (Angst): 4.59847370 2.59118610 4.93201560 5.27674370 4.92111070 3.74257700 3.09266380 3.50371980 6.98998330 3.24316490 6.06584410 6.14621520 3.24926210 2.34646500 5.82404940 5.82035590 3.48849460 4.32551220 2.63432620 5.05032640 7.29355560 5.56527740 6.54262750 3.66103120 3.37698750 1.02442120 6.48389730 2.07437790 2.39862720 4.92004340 6.40898650 2.72428390 3.19312490 6.83951890 3.74182740 5.38872530 1.14174920 5.16945030 7.25861360 3.21419370 5.38691110 8.62439120 4.28181310 7.22503350 3.28741160 6.59110080 6.80818640 2.60083660 6.07623940 7.08464810 4.95240360 2.61562730 6.65201720 5.68619090 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4071 (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) : 0.3647267E+03 (-0.1432271E+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 = 892.14825430 -Hartree energ DENC = -2686.58165647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83114880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00611261 eigenvalues EBANDS = -273.38978235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.72666967 eV energy without entropy = 364.73278228 energy(sigma->0) = 364.72870720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3644850E+03 (-0.3541262E+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 = 892.14825430 -Hartree energ DENC = -2686.58165647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83114880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00347309 eigenvalues EBANDS = -637.88433419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.24170354 eV energy without entropy = 0.23823044 energy(sigma->0) = 0.24054584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9639987E+02 (-0.9610221E+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 = 892.14825430 -Hartree energ DENC = -2686.58165647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83114880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02737568 eigenvalues EBANDS = -734.30810836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.15816805 eV energy without entropy = -96.18554373 energy(sigma->0) = -96.16729328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4085188E+01 (-0.4075235E+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 = 892.14825430 -Hartree energ DENC = -2686.58165647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83114880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03077534 eigenvalues EBANDS = -738.39669576 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24335578 eV energy without entropy = -100.27413113 energy(sigma->0) = -100.25361423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7993101E-01 (-0.7989432E-01) number of electron 50.0000109 magnetization augmentation part 2.6726234 magnetization Broyden mixing: rms(total) = 0.22241E+01 rms(broyden)= 0.22231E+01 rms(prec ) = 0.27352E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2686.58165647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83114880 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03056594 eigenvalues EBANDS = -738.47641736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32328679 eV energy without entropy = -100.35385273 energy(sigma->0) = -100.33347544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8618355E+01 (-0.3090061E+01) number of electron 50.0000094 magnetization augmentation part 2.1120521 magnetization Broyden mixing: rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 1.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2789.99474908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57062401 PAW double counting = 3108.30378247 -3046.71850117 entropy T*S EENTRO = 0.03023955 eigenvalues EBANDS = -631.67973352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70493224 eV energy without entropy = -91.73517179 energy(sigma->0) = -91.71501209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8395192E+00 (-0.1817727E+00) number of electron 50.0000092 magnetization augmentation part 2.0249766 magnetization Broyden mixing: rms(total) = 0.48310E+00 rms(broyden)= 0.48303E+00 rms(prec ) = 0.59200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 1.1359 1.3922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2816.90082675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68114690 PAW double counting = 4738.61801476 -4677.14672656 entropy T*S EENTRO = 0.02855288 eigenvalues EBANDS = -605.92897973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86541300 eV energy without entropy = -90.89396588 energy(sigma->0) = -90.87493063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3967125E+00 (-0.5448043E-01) number of electron 50.0000092 magnetization augmentation part 2.0469908 magnetization Broyden mixing: rms(total) = 0.16786E+00 rms(broyden)= 0.16785E+00 rms(prec ) = 0.23290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.1873 1.1030 1.1030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2832.39751126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92836221 PAW double counting = 5456.65864150 -5395.19244378 entropy T*S EENTRO = 0.02682664 eigenvalues EBANDS = -591.27598136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46870055 eV energy without entropy = -90.49552719 energy(sigma->0) = -90.47764276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9590101E-01 (-0.1389384E-01) number of electron 50.0000092 magnetization augmentation part 2.0511734 magnetization Broyden mixing: rms(total) = 0.43416E-01 rms(broyden)= 0.43392E-01 rms(prec ) = 0.90400E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4837 2.3541 1.1201 1.1201 1.3403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2848.60844420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95494876 PAW double counting = 5759.03430036 -5697.62336078 entropy T*S EENTRO = 0.02643146 eigenvalues EBANDS = -575.94008063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37279954 eV energy without entropy = -90.39923100 energy(sigma->0) = -90.38161002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7954877E-02 (-0.4297077E-02) number of electron 50.0000091 magnetization augmentation part 2.0407100 magnetization Broyden mixing: rms(total) = 0.32615E-01 rms(broyden)= 0.32602E-01 rms(prec ) = 0.58997E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6045 2.3738 2.3738 0.9480 1.1633 1.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2857.11598599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31123329 PAW double counting = 5793.24566865 -5731.84948603 entropy T*S EENTRO = 0.02655396 eigenvalues EBANDS = -567.76623403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36484466 eV energy without entropy = -90.39139862 energy(sigma->0) = -90.37369598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4962296E-02 (-0.1073150E-02) number of electron 50.0000092 magnetization augmentation part 2.0466479 magnetization Broyden mixing: rms(total) = 0.14819E-01 rms(broyden)= 0.14808E-01 rms(prec ) = 0.32979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 2.4882 2.4882 1.1681 1.1681 0.8960 0.9994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2859.11065708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26586309 PAW double counting = 5727.57569734 -5666.13479563 entropy T*S EENTRO = 0.02671479 eigenvalues EBANDS = -565.77603497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36980696 eV energy without entropy = -90.39652175 energy(sigma->0) = -90.37871189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1856097E-02 (-0.3006915E-03) number of electron 50.0000092 magnetization augmentation part 2.0464127 magnetization Broyden mixing: rms(total) = 0.13296E-01 rms(broyden)= 0.13294E-01 rms(prec ) = 0.24917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 2.8121 2.4953 0.9084 1.1486 1.1486 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2861.32127152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34087572 PAW double counting = 5735.20907472 -5673.76595685 entropy T*S EENTRO = 0.02662489 eigenvalues EBANDS = -563.64441551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37166305 eV energy without entropy = -90.39828794 energy(sigma->0) = -90.38053802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3714256E-02 (-0.3114460E-03) number of electron 50.0000092 magnetization augmentation part 2.0431827 magnetization Broyden mixing: rms(total) = 0.72096E-02 rms(broyden)= 0.72015E-02 rms(prec ) = 0.15213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6510 3.4741 2.3299 2.3299 1.1449 1.1449 0.9476 0.9185 0.9185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2863.03843200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38295234 PAW double counting = 5738.93199141 -5677.48829410 entropy T*S EENTRO = 0.02656042 eigenvalues EBANDS = -561.97356088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37537731 eV energy without entropy = -90.40193773 energy(sigma->0) = -90.38423078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3849853E-02 (-0.1071066E-03) number of electron 50.0000092 magnetization augmentation part 2.0434155 magnetization Broyden mixing: rms(total) = 0.62891E-02 rms(broyden)= 0.62881E-02 rms(prec ) = 0.98858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7273 4.4715 2.4525 2.4525 1.1869 1.1869 0.9877 0.8883 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.21683003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39782080 PAW double counting = 5737.39625238 -5675.94632267 entropy T*S EENTRO = 0.02655325 eigenvalues EBANDS = -560.82010639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37922716 eV energy without entropy = -90.40578041 energy(sigma->0) = -90.38807824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1966404E-02 (-0.4494001E-04) number of electron 50.0000092 magnetization augmentation part 2.0435595 magnetization Broyden mixing: rms(total) = 0.25652E-02 rms(broyden)= 0.25636E-02 rms(prec ) = 0.51249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8101 5.4656 2.6666 2.2685 1.5001 1.1473 1.1473 0.9484 0.9484 1.0042 1.0042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.52238904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39625400 PAW double counting = 5733.17142790 -5671.72247243 entropy T*S EENTRO = 0.02655891 eigenvalues EBANDS = -560.51397841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38119356 eV energy without entropy = -90.40775247 energy(sigma->0) = -90.39004653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.1834808E-02 (-0.4501259E-04) number of electron 50.0000092 magnetization augmentation part 2.0445201 magnetization Broyden mixing: rms(total) = 0.33068E-02 rms(broyden)= 0.33044E-02 rms(prec ) = 0.46948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7888 5.7708 2.7964 2.2674 1.5440 1.0306 1.0306 1.1367 1.1367 0.9669 0.9983 0.9983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.41328039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38046848 PAW double counting = 5729.11967477 -5667.66964143 entropy T*S EENTRO = 0.02660348 eigenvalues EBANDS = -560.61025878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38302837 eV energy without entropy = -90.40963186 energy(sigma->0) = -90.39189620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.6159425E-03 (-0.9008821E-05) number of electron 50.0000092 magnetization augmentation part 2.0443804 magnetization Broyden mixing: rms(total) = 0.17003E-02 rms(broyden)= 0.16998E-02 rms(prec ) = 0.25865E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7962 6.1709 2.8987 2.1607 2.1607 1.0874 1.0874 1.1839 1.1839 0.9773 0.8581 0.8928 0.8928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.44278177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37970600 PAW double counting = 5730.94163429 -5669.49197891 entropy T*S EENTRO = 0.02660230 eigenvalues EBANDS = -560.58023173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38364432 eV energy without entropy = -90.41024662 energy(sigma->0) = -90.39251175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.4435542E-03 (-0.9855244E-05) number of electron 50.0000092 magnetization augmentation part 2.0442765 magnetization Broyden mixing: rms(total) = 0.10778E-02 rms(broyden)= 0.10765E-02 rms(prec ) = 0.16128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8535 6.6760 3.4182 2.5718 2.1227 1.0655 1.0655 1.1363 1.1363 1.1720 0.9407 0.9216 0.9346 0.9346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.43216698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37803082 PAW double counting = 5732.19937145 -5670.74995475 entropy T*S EENTRO = 0.02658715 eigenvalues EBANDS = -560.58936106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38408787 eV energy without entropy = -90.41067502 energy(sigma->0) = -90.39295025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 533 total energy-change (2. order) :-0.2259802E-03 (-0.2610617E-05) number of electron 50.0000092 magnetization augmentation part 2.0441054 magnetization Broyden mixing: rms(total) = 0.48400E-03 rms(broyden)= 0.48349E-03 rms(prec ) = 0.75085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9172 7.2074 3.9497 2.6181 2.1815 1.7141 1.0745 1.0745 1.1637 1.1637 0.9382 0.9382 1.0280 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.49419141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38104515 PAW double counting = 5734.07024570 -5672.62160114 entropy T*S EENTRO = 0.02658703 eigenvalues EBANDS = -560.52980468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38431385 eV energy without entropy = -90.41090088 energy(sigma->0) = -90.39317619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1206882E-03 (-0.1428619E-05) number of electron 50.0000092 magnetization augmentation part 2.0440677 magnetization Broyden mixing: rms(total) = 0.29926E-03 rms(broyden)= 0.29910E-03 rms(prec ) = 0.43860E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9552 7.5261 4.3928 2.6973 2.3491 1.8794 1.0811 1.0811 1.3356 0.9666 0.9666 1.1215 1.1215 0.9092 0.9498 0.9498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.47924772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38044148 PAW double counting = 5733.94235864 -5672.49355906 entropy T*S EENTRO = 0.02658902 eigenvalues EBANDS = -560.54442240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38443454 eV energy without entropy = -90.41102356 energy(sigma->0) = -90.39329755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.5535261E-04 (-0.7889712E-06) number of electron 50.0000092 magnetization augmentation part 2.0440991 magnetization Broyden mixing: rms(total) = 0.11632E-03 rms(broyden)= 0.11617E-03 rms(prec ) = 0.17650E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9812 7.7252 4.7017 2.6896 2.6896 1.8550 1.8550 1.0836 1.0836 1.1473 1.1473 0.9630 0.9630 0.9556 0.9556 0.9417 0.9417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.45863301 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37961505 PAW double counting = 5733.47779495 -5672.02884611 entropy T*S EENTRO = 0.02659016 eigenvalues EBANDS = -560.56441642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38448989 eV energy without entropy = -90.41108005 energy(sigma->0) = -90.39335328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1697030E-04 (-0.3193885E-06) number of electron 50.0000092 magnetization augmentation part 2.0441354 magnetization Broyden mixing: rms(total) = 0.17529E-03 rms(broyden)= 0.17522E-03 rms(prec ) = 0.22696E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9399 7.7565 4.8197 2.8155 2.5396 2.0287 1.0886 1.0886 1.3324 1.3324 0.9649 0.9649 1.1553 1.1553 1.0517 1.0517 0.9163 0.9163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.45472859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37940756 PAW double counting = 5733.13337332 -5671.68437856 entropy T*S EENTRO = 0.02659005 eigenvalues EBANDS = -560.56817614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38450686 eV energy without entropy = -90.41109692 energy(sigma->0) = -90.39337021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1655559E-05 (-0.6099010E-07) number of electron 50.0000092 magnetization augmentation part 2.0441354 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.14825430 -Hartree energ DENC = -2864.46106335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37975448 PAW double counting = 5733.22744698 -5671.77851952 entropy T*S EENTRO = 0.02658995 eigenvalues EBANDS = -560.56212256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38450852 eV energy without entropy = -90.41109847 energy(sigma->0) = -90.39337183 -------------------------------------------------------------------------------------------------------- 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 -79.7275 2 -79.5988 3 -79.5679 4 -79.6273 5 -93.1212 6 -93.0738 7 -92.9096 8 -92.6672 9 -39.7339 10 -39.6979 11 -39.5694 12 -39.6315 13 -39.4563 14 -39.4290 15 -39.6073 16 -39.5342 17 -39.5984 18 -43.9675 E-fermi : -5.7737 XC(G=0): -2.6634 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2092 2.00000 2 -23.9938 2.00000 3 -23.6045 2.00000 4 -23.3119 2.00000 5 -14.0802 2.00000 6 -13.2781 2.00000 7 -12.5184 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-.247E+02 0.211E+02 0.378E+01 0.137E-04 -.317E-03 0.505E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.59847 2.59119 4.93202 0.012118 -0.048717 -0.027842 5.27674 4.92111 3.74258 0.041981 -0.072908 0.038293 3.09266 3.50372 6.98998 0.066173 -0.292422 -0.195701 3.24316 6.06584 6.14622 0.044539 0.380795 -0.296677 3.24926 2.34646 5.82405 0.024692 0.332759 0.224088 5.82036 3.48849 4.32551 0.157799 0.041572 -0.123791 2.63433 5.05033 7.29356 -0.278504 -0.040856 0.307158 5.56528 6.54263 3.66103 -0.127133 0.150696 -0.126619 3.37699 1.02442 6.48390 -0.003093 -0.017214 0.059149 2.07438 2.39863 4.92004 -0.107080 -0.022653 -0.087981 6.40899 2.72428 3.19312 -0.009661 -0.028811 0.017748 6.83952 3.74183 5.38873 -0.060086 -0.010724 0.019356 1.14175 5.16945 7.25861 0.072296 -0.045269 0.076863 3.21419 5.38691 8.62439 -0.055859 -0.015884 -0.093570 4.28181 7.22503 3.28741 0.146285 -0.069367 0.052706 6.59110 6.80819 2.60084 -0.071773 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2.951 0.010 4.204 5 0.671 0.957 0.307 1.935 6 0.669 0.960 0.313 1.942 7 0.674 0.963 0.303 1.941 8 0.686 0.973 0.202 1.861 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.984 User time (sec): 160.000 System time (sec): 0.984 Elapsed time (sec): 161.130 Maximum memory used (kb): 893600. Average memory used (kb): N/A Minor page faults: 170173 Major page faults: 0 Voluntary context switches: 3694