vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:02:12 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.258 0.491- 6 1.64 5 1.65 2 0.581 0.503 0.514- 6 1.65 8 1.66 3 0.266 0.366 0.626- 5 1.63 7 1.64 4 0.171 0.605 0.529- 18 0.97 7 1.66 5 0.325 0.229 0.559- 10 1.49 9 1.49 3 1.63 1 1.65 6 0.608 0.346 0.471- 12 1.49 11 1.50 1 1.64 2 1.65 7 0.236 0.524 0.659- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.574 0.657 0.453- 15 1.49 17 1.49 16 1.50 2 1.66 9 0.339 0.126 0.666- 5 1.49 10 0.234 0.182 0.451- 5 1.49 11 0.648 0.337 0.328- 6 1.50 12 0.715 0.290 0.558- 6 1.49 13 0.137 0.530 0.770- 7 1.49 14 0.363 0.590 0.695- 7 1.48 15 0.512 0.749 0.552- 8 1.49 16 0.486 0.652 0.332- 8 1.50 17 0.711 0.708 0.421- 8 1.49 18 0.233 0.619 0.456- 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) 0.472057200 0.257981450 0.491037340 0.580692330 0.503250660 0.514204510 0.265789180 0.365694320 0.625642450 0.171368550 0.604889000 0.529459550 0.324951400 0.229092700 0.559118930 0.608259840 0.346446990 0.471301570 0.236323950 0.523740810 0.659117500 0.573960810 0.656998730 0.453251140 0.338770530 0.126043970 0.666192660 0.234146450 0.182252440 0.450659740 0.648313520 0.336974910 0.327570550 0.714644200 0.289592300 0.558194970 0.136600410 0.530305790 0.769570500 0.363483590 0.590473460 0.694687920 0.511518330 0.749365850 0.551823600 0.485694200 0.652361480 0.331757380 0.710532340 0.707755890 0.421395490 0.232979210 0.619297330 0.456072400 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) 0.47205720 0.25798145 0.49103734 0.58069233 0.50325066 0.51420451 0.26578918 0.36569432 0.62564245 0.17136855 0.60488900 0.52945955 0.32495140 0.22909270 0.55911893 0.60825984 0.34644699 0.47130157 0.23632395 0.52374081 0.65911750 0.57396081 0.65699873 0.45325114 0.33877053 0.12604397 0.66619266 0.23414645 0.18225244 0.45065974 0.64831352 0.33697491 0.32757055 0.71464420 0.28959230 0.55819497 0.13660041 0.53030579 0.76957050 0.36348359 0.59047346 0.69468792 0.51151833 0.74936585 0.55182360 0.48569420 0.65236148 0.33175738 0.71053234 0.70775589 0.42139549 0.23297921 0.61929733 0.45607240 position of ions in cartesian coordinates (Angst): 4.72057200 2.57981450 4.91037340 5.80692330 5.03250660 5.14204510 2.65789180 3.65694320 6.25642450 1.71368550 6.04889000 5.29459550 3.24951400 2.29092700 5.59118930 6.08259840 3.46446990 4.71301570 2.36323950 5.23740810 6.59117500 5.73960810 6.56998730 4.53251140 3.38770530 1.26043970 6.66192660 2.34146450 1.82252440 4.50659740 6.48313520 3.36974910 3.27570550 7.14644200 2.89592300 5.58194970 1.36600410 5.30305790 7.69570500 3.63483590 5.90473460 6.94687920 5.11518330 7.49365850 5.51823600 4.85694200 6.52361480 3.31757380 7.10532340 7.07755890 4.21395490 2.32979210 6.19297330 4.56072400 -------------------------------------------------------------------------------------------------------- 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 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3676174E+03 (-0.1430170E+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 = 906.07729635 -Hartree energ DENC = -2701.12117231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86352399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00361780 eigenvalues EBANDS = -269.93071520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.61736862 eV energy without entropy = 367.61375082 energy(sigma->0) = 367.61616268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3631999E+03 (-0.3484913E+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 = 906.07729635 -Hartree energ DENC = -2701.12117231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86352399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00320602 eigenvalues EBANDS = -633.13017632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.41749572 eV energy without entropy = 4.41428970 energy(sigma->0) = 4.41642705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1000510E+03 (-0.9970313E+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 = 906.07729635 -Hartree energ DENC = -2701.12117231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86352399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01532147 eigenvalues EBANDS = -733.19329314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63350565 eV energy without entropy = -95.64882712 energy(sigma->0) = -95.63861281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4504466E+01 (-0.4492331E+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 = 906.07729635 -Hartree energ DENC = -2701.12117231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86352399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01787456 eigenvalues EBANDS = -737.70031190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13797132 eV energy without entropy = -100.15584588 energy(sigma->0) = -100.14392951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8677530E-01 (-0.8673307E-01) number of electron 49.9999982 magnetization augmentation part 2.6738535 magnetization Broyden mixing: rms(total) = 0.22183E+01 rms(broyden)= 0.22172E+01 rms(prec ) = 0.27290E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2701.12117231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86352399 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01762166 eigenvalues EBANDS = -737.78683430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22474662 eV energy without entropy = -100.24236828 energy(sigma->0) = -100.23062051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8615017E+01 (-0.3124047E+01) number of electron 49.9999984 magnetization augmentation part 2.1080396 magnetization Broyden mixing: rms(total) = 0.11659E+01 rms(broyden)= 0.11655E+01 rms(prec ) = 0.12997E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 1.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2803.84460959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62028855 PAW double counting = 3098.07691698 -3036.48632630 entropy T*S EENTRO = 0.02481577 eigenvalues EBANDS = -631.71326272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60972976 eV energy without entropy = -91.63454553 energy(sigma->0) = -91.61800168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8193759E+00 (-0.1760987E+00) number of electron 49.9999984 magnetization augmentation part 2.0241133 magnetization Broyden mixing: rms(total) = 0.48230E+00 rms(broyden)= 0.48223E+00 rms(prec ) = 0.58827E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.1334 1.3935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2829.67363738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68865780 PAW double counting = 4700.92919683 -4639.43851618 entropy T*S EENTRO = 0.02452033 eigenvalues EBANDS = -607.03302278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79035384 eV energy without entropy = -90.81487417 energy(sigma->0) = -90.79852728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3780553E+00 (-0.5436327E-01) number of electron 49.9999984 magnetization augmentation part 2.0458132 magnetization Broyden mixing: rms(total) = 0.16671E+00 rms(broyden)= 0.16670E+00 rms(prec ) = 0.22849E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4654 2.1918 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2844.90490836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93437636 PAW double counting = 5419.34666014 -5357.86455367 entropy T*S EENTRO = 0.02498517 eigenvalues EBANDS = -592.66130568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41229849 eV energy without entropy = -90.43728366 energy(sigma->0) = -90.42062688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8802664E-01 (-0.1298598E-01) number of electron 49.9999984 magnetization augmentation part 2.0489497 magnetization Broyden mixing: rms(total) = 0.43258E-01 rms(broyden)= 0.43233E-01 rms(prec ) = 0.87930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5101 2.3791 1.1090 1.1090 1.4434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2860.71576932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94235480 PAW double counting = 5716.98442088 -5655.56107181 entropy T*S EENTRO = 0.02642387 eigenvalues EBANDS = -577.71307782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32427185 eV energy without entropy = -90.35069572 energy(sigma->0) = -90.33307981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7622974E-02 (-0.4155596E-02) number of electron 49.9999984 magnetization augmentation part 2.0389016 magnetization Broyden mixing: rms(total) = 0.34218E-01 rms(broyden)= 0.34190E-01 rms(prec ) = 0.59375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.2110 1.9698 1.0780 1.0780 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2869.08366606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29595663 PAW double counting = 5754.85316861 -5693.44472374 entropy T*S EENTRO = 0.02474439 eigenvalues EBANDS = -569.67457625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31664887 eV energy without entropy = -90.34139326 energy(sigma->0) = -90.32489700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1953532E-02 (-0.4700774E-03) number of electron 49.9999984 magnetization augmentation part 2.0391591 magnetization Broyden mixing: rms(total) = 0.18975E-01 rms(broyden)= 0.18960E-01 rms(prec ) = 0.42018E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 2.3142 2.3142 1.1345 1.1345 0.8662 0.7940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2869.74990865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26616588 PAW double counting = 5722.70739267 -5661.27851753 entropy T*S EENTRO = 0.02582682 eigenvalues EBANDS = -569.00200914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31860241 eV energy without entropy = -90.34442922 energy(sigma->0) = -90.32721135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3099168E-02 (-0.8549184E-03) number of electron 49.9999984 magnetization augmentation part 2.0460764 magnetization Broyden mixing: rms(total) = 0.13941E-01 rms(broyden)= 0.13928E-01 rms(prec ) = 0.28717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4082 2.5260 2.5260 1.0969 1.0969 1.0327 0.8984 0.6808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2871.66843903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27985840 PAW double counting = 5694.44449239 -5632.99070382 entropy T*S EENTRO = 0.02526498 eigenvalues EBANDS = -567.12462205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32170157 eV energy without entropy = -90.34696656 energy(sigma->0) = -90.33012323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.1984609E-02 (-0.1534310E-03) number of electron 49.9999984 magnetization augmentation part 2.0444905 magnetization Broyden mixing: rms(total) = 0.96815E-02 rms(broyden)= 0.96809E-02 rms(prec ) = 0.19646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 3.2025 2.5180 1.6220 1.0530 1.0530 1.0018 0.9178 0.7176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2873.62778804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33418776 PAW double counting = 5695.22743954 -5633.77389906 entropy T*S EENTRO = 0.02521854 eigenvalues EBANDS = -565.22129246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32368618 eV energy without entropy = -90.34890472 energy(sigma->0) = -90.33209236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4265651E-02 (-0.2904948E-03) number of electron 49.9999984 magnetization augmentation part 2.0412344 magnetization Broyden mixing: rms(total) = 0.69960E-02 rms(broyden)= 0.69890E-02 rms(prec ) = 0.11856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5895 3.9171 2.5869 2.1086 1.1180 1.1180 0.8964 0.8964 0.9534 0.7112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2875.55554280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37163120 PAW double counting = 5700.25505556 -5638.80049109 entropy T*S EENTRO = 0.02535078 eigenvalues EBANDS = -563.33640302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32795183 eV energy without entropy = -90.35330261 energy(sigma->0) = -90.33640209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.2612439E-02 (-0.4006471E-04) number of electron 49.9999984 magnetization augmentation part 2.0412805 magnetization Broyden mixing: rms(total) = 0.53259E-02 rms(broyden)= 0.53241E-02 rms(prec ) = 0.80709E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7172 4.9318 2.5657 2.5657 1.0450 1.0450 1.1948 1.1948 1.1051 0.7623 0.7623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.07109336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37261913 PAW double counting = 5698.23946001 -5636.78450845 entropy T*S EENTRO = 0.02511751 eigenvalues EBANDS = -562.82460666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33056427 eV energy without entropy = -90.35568178 energy(sigma->0) = -90.33893677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2403640E-02 (-0.1025146E-03) number of electron 49.9999984 magnetization augmentation part 2.0429059 magnetization Broyden mixing: rms(total) = 0.34001E-02 rms(broyden)= 0.33950E-02 rms(prec ) = 0.49719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7741 5.9520 2.7809 2.3620 1.6907 1.0327 1.0327 1.0862 1.0862 0.8588 0.8588 0.7744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.27038630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36684306 PAW double counting = 5694.48034563 -5633.02433030 entropy T*S EENTRO = 0.02507705 eigenvalues EBANDS = -562.62296461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33296791 eV energy without entropy = -90.35804496 energy(sigma->0) = -90.34132693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.6277624E-03 (-0.1126710E-04) number of electron 49.9999984 magnetization augmentation part 2.0429271 magnetization Broyden mixing: rms(total) = 0.22495E-02 rms(broyden)= 0.22489E-02 rms(prec ) = 0.32047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7650 6.1120 2.8445 2.3187 1.7348 1.1158 1.1158 1.1709 1.1709 1.1173 0.8640 0.8640 0.7507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.18353141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35806198 PAW double counting = 5692.45129810 -5630.99487353 entropy T*S EENTRO = 0.02516182 eigenvalues EBANDS = -562.70216017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33359567 eV energy without entropy = -90.35875749 energy(sigma->0) = -90.34198295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.5951096E-03 (-0.1525972E-04) number of electron 49.9999984 magnetization augmentation part 2.0428770 magnetization Broyden mixing: rms(total) = 0.11898E-02 rms(broyden)= 0.11878E-02 rms(prec ) = 0.17525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8684 7.0246 3.3799 2.5700 2.0827 1.4871 1.0776 1.0776 1.0738 1.0738 0.9144 0.9144 0.7574 0.8558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.18663978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35626032 PAW double counting = 5694.47434461 -5633.01755041 entropy T*S EENTRO = 0.02518119 eigenvalues EBANDS = -562.69823425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33419078 eV energy without entropy = -90.35937197 energy(sigma->0) = -90.34258451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2720619E-03 (-0.3760519E-05) number of electron 49.9999984 magnetization augmentation part 2.0425756 magnetization Broyden mixing: rms(total) = 0.77813E-03 rms(broyden)= 0.77776E-03 rms(prec ) = 0.10595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8346 7.2494 3.5439 2.5226 2.3448 1.4055 1.0745 1.0745 1.0325 1.0325 0.9806 0.9806 0.7508 0.8459 0.8459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.23511962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35877203 PAW double counting = 5696.31044206 -5634.85467317 entropy T*S EENTRO = 0.02519477 eigenvalues EBANDS = -562.65152646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33446285 eV energy without entropy = -90.35965762 energy(sigma->0) = -90.34286110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6830222E-04 (-0.7339118E-06) number of electron 49.9999984 magnetization augmentation part 2.0425121 magnetization Broyden mixing: rms(total) = 0.39067E-03 rms(broyden)= 0.39049E-03 rms(prec ) = 0.58950E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9169 7.6638 4.1558 2.5717 2.2695 1.8606 1.1033 1.1033 1.4228 1.0408 1.0408 0.7568 0.8654 0.8654 1.0169 1.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.22103543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35788090 PAW double counting = 5695.85053562 -5634.39462140 entropy T*S EENTRO = 0.02518870 eigenvalues EBANDS = -562.66492708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33453115 eV energy without entropy = -90.35971985 energy(sigma->0) = -90.34292738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.6955944E-04 (-0.1667477E-05) number of electron 49.9999984 magnetization augmentation part 2.0425456 magnetization Broyden mixing: rms(total) = 0.38917E-03 rms(broyden)= 0.38873E-03 rms(prec ) = 0.51305E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.8177 4.4572 2.6523 2.6523 1.9926 1.1042 1.1042 1.3709 1.0414 1.0414 1.1053 1.1053 0.7528 0.8562 0.8562 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.20737709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35763188 PAW double counting = 5695.53838248 -5634.08231695 entropy T*S EENTRO = 0.02517488 eigenvalues EBANDS = -562.67854346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33460071 eV energy without entropy = -90.35977559 energy(sigma->0) = -90.34299234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1118135E-04 (-0.2346536E-06) number of electron 49.9999984 magnetization augmentation part 2.0425453 magnetization Broyden mixing: rms(total) = 0.27572E-03 rms(broyden)= 0.27570E-03 rms(prec ) = 0.35233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9145 7.9098 4.6063 2.6771 2.6771 2.0545 1.6071 1.1838 1.1838 1.0995 1.0995 1.0839 1.0839 0.9319 0.9319 0.7542 0.8308 0.8308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.21034719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35782837 PAW double counting = 5695.56476109 -5634.10870352 entropy T*S EENTRO = 0.02518164 eigenvalues EBANDS = -562.67577982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33461189 eV energy without entropy = -90.35979353 energy(sigma->0) = -90.34300577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.3327681E-05 (-0.2634322E-06) number of electron 49.9999984 magnetization augmentation part 2.0425453 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 906.07729635 -Hartree energ DENC = -2876.21256281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35792913 PAW double counting = 5695.54818966 -5634.09213581 entropy T*S EENTRO = 0.02518265 eigenvalues EBANDS = -562.67366558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33461522 eV energy without entropy = -90.35979787 energy(sigma->0) = -90.34300943 -------------------------------------------------------------------------------------------------------- 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 -79.7623 2 -79.7732 3 -79.6110 4 -79.4338 5 -93.1681 6 -93.2171 7 -92.8213 8 -92.9004 9 -39.7090 10 -39.6963 11 -39.7430 12 -39.7399 13 -39.4692 14 -39.3238 15 -39.8342 16 -39.8534 17 -39.8619 18 -43.8368 E-fermi : -5.8006 XC(G=0): -2.6410 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1909 2.00000 2 -23.9543 2.00000 3 -23.6548 2.00000 4 -23.3274 2.00000 5 -14.1394 2.00000 6 -13.4204 2.00000 7 -12.4953 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0.374E+02 0.117E+01 -.178E+02 -.796E-03 0.591E-03 0.258E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72057 2.57981 4.91037 -0.101193 -0.118070 0.018806 5.80692 5.03251 5.14205 0.158009 -0.070759 -0.029706 2.65789 3.65694 6.25642 -0.107446 -0.096059 0.060180 1.71369 6.04889 5.29460 -0.122165 -0.242583 0.178460 3.24951 2.29093 5.59119 0.096598 0.159016 -0.019833 6.08260 3.46447 4.71302 0.000528 0.029666 -0.012404 2.36324 5.23741 6.59118 -0.096914 0.183166 -0.000256 5.73961 6.56999 4.53251 -0.098392 -0.068989 -0.080201 3.38771 1.26044 6.66193 0.039989 0.053508 -0.055854 2.34146 1.82252 4.50660 0.018543 0.012069 0.022257 6.48314 3.36975 3.27571 -0.059008 0.077271 0.052054 7.14644 2.89592 5.58195 0.001005 0.062446 0.066575 1.36600 5.30306 7.69571 -0.001460 -0.006354 -0.176085 3.63484 5.90473 6.94688 0.155178 -0.070092 0.142887 5.11518 7.49366 5.51824 -0.001466 -0.074819 0.082540 4.85694 6.52361 3.31757 0.125417 0.101346 -0.010456 7.10532 7.07756 4.21395 -0.023868 -0.053126 -0.101186 2.32979 6.19297 4.56072 0.016643 0.122362 -0.137779 ----------------------------------------------------------------------------------- total drift: -0.013664 0.015507 -0.001690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3346152165 eV energy without entropy= -90.3597978674 energy(sigma->0) = -90.34300943 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.979 0.004 4.217 2 1.235 2.965 0.005 4.206 3 1.231 2.988 0.004 4.223 4 1.247 2.940 0.011 4.198 5 0.669 0.952 0.310 1.932 6 0.670 0.955 0.307 1.932 7 0.674 0.961 0.299 1.933 8 0.688 0.976 0.200 1.864 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.154 0.001 0.000 0.155 15 0.151 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 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.73 1.14 26.03 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): 158.235 User time (sec): 157.363 System time (sec): 0.872 Elapsed time (sec): 158.366 Maximum memory used (kb): 892288. Average memory used (kb): N/A Minor page faults: 174951 Major page faults: 0 Voluntary context switches: 3865