vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:58:02 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.230 0.485- 5 1.64 6 1.66 2 0.537 0.487 0.451- 6 1.63 8 1.67 3 0.315 0.361 0.659- 7 1.63 5 1.64 4 0.295 0.588 0.526- 18 0.98 7 1.66 5 0.331 0.225 0.569- 10 1.48 9 1.48 1 1.64 3 1.64 6 0.595 0.335 0.452- 12 1.48 11 1.50 2 1.63 1 1.66 7 0.275 0.518 0.675- 13 1.50 14 1.50 3 1.63 4 1.66 8 0.522 0.652 0.431- 16 1.48 17 1.51 15 1.55 2 1.67 9 0.331 0.108 0.662- 5 1.48 10 0.219 0.216 0.473- 5 1.48 11 0.651 0.289 0.322- 6 1.50 12 0.699 0.326 0.558- 6 1.48 13 0.130 0.531 0.711- 7 1.50 14 0.368 0.584 0.773- 7 1.50 15 0.430 0.771 0.469- 8 1.55 16 0.520 0.666 0.283- 8 1.48 17 0.640 0.700 0.512- 8 1.51 18 0.283 0.685 0.521- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471325420 0.229531300 0.484658330 0.536886990 0.486933500 0.450847840 0.314619220 0.360731070 0.659051490 0.294598970 0.588163370 0.526174220 0.331025430 0.224619840 0.569194890 0.594797210 0.335097670 0.452434340 0.274934280 0.517732260 0.675375670 0.521845680 0.652462180 0.430715000 0.331363790 0.108483560 0.661600160 0.218811530 0.216096990 0.472846100 0.651262260 0.288643980 0.321583780 0.698637260 0.325877480 0.557766370 0.130109490 0.531435600 0.710664510 0.367540730 0.584313070 0.772935660 0.429995110 0.771477220 0.469479040 0.519599960 0.665571960 0.283273310 0.639698330 0.700220960 0.511897520 0.283034390 0.685125910 0.520559830 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) 0.47132542 0.22953130 0.48465833 0.53688699 0.48693350 0.45084784 0.31461922 0.36073107 0.65905149 0.29459897 0.58816337 0.52617422 0.33102543 0.22461984 0.56919489 0.59479721 0.33509767 0.45243434 0.27493428 0.51773226 0.67537567 0.52184568 0.65246218 0.43071500 0.33136379 0.10848356 0.66160016 0.21881153 0.21609699 0.47284610 0.65126226 0.28864398 0.32158378 0.69863726 0.32587748 0.55776637 0.13010949 0.53143560 0.71066451 0.36754073 0.58431307 0.77293566 0.42999511 0.77147722 0.46947904 0.51959996 0.66557196 0.28327331 0.63969833 0.70022096 0.51189752 0.28303439 0.68512591 0.52055983 position of ions in cartesian coordinates (Angst): 4.71325420 2.29531300 4.84658330 5.36886990 4.86933500 4.50847840 3.14619220 3.60731070 6.59051490 2.94598970 5.88163370 5.26174220 3.31025430 2.24619840 5.69194890 5.94797210 3.35097670 4.52434340 2.74934280 5.17732260 6.75375670 5.21845680 6.52462180 4.30715000 3.31363790 1.08483560 6.61600160 2.18811530 2.16096990 4.72846100 6.51262260 2.88643980 3.21583780 6.98637260 3.25877480 5.57766370 1.30109490 5.31435600 7.10664510 3.67540730 5.84313070 7.72935660 4.29995110 7.71477220 4.69479040 5.19599960 6.65571960 2.83273310 6.39698330 7.00220960 5.11897520 2.83034390 6.85125910 5.20559830 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 4069 (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 : 640 total energy-change (2. order) : 0.3681831E+03 (-0.1433888E+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 = 1092.62402572 -Hartree energ DENC = -2886.35263998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25930317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01825111 eigenvalues EBANDS = -271.05415089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.18310491 eV energy without entropy = 368.20135601 energy(sigma->0) = 368.18918861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3652565E+03 (-0.3522731E+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 = 1092.62402572 -Hartree energ DENC = -2886.35263998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25930317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00768851 eigenvalues EBANDS = -636.33662033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.92657508 eV energy without entropy = 2.91888657 energy(sigma->0) = 2.92401224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9736261E+02 (-0.9698000E+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 = 1092.62402572 -Hartree energ DENC = -2886.35263998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25930317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01240360 eigenvalues EBANDS = -733.70394287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.43603236 eV energy without entropy = -94.44843596 energy(sigma->0) = -94.44016690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4775549E+01 (-0.4762395E+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 = 1092.62402572 -Hartree energ DENC = -2886.35263998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25930317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01176501 eigenvalues EBANDS = -738.47885307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.21158115 eV energy without entropy = -99.22334617 energy(sigma->0) = -99.21550283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1002651E+00 (-0.1002237E+00) number of electron 50.0000019 magnetization augmentation part 2.6748148 magnetization Broyden mixing: rms(total) = 0.22127E+01 rms(broyden)= 0.22116E+01 rms(prec ) = 0.27204E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -2886.35263998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25930317 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01174538 eigenvalues EBANDS = -738.57909858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.31184629 eV energy without entropy = -99.32359167 energy(sigma->0) = -99.31576142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8528307E+01 (-0.2986045E+01) number of electron 50.0000019 magnetization augmentation part 2.1210046 magnetization Broyden mixing: rms(total) = 0.11499E+01 rms(broyden)= 0.11496E+01 rms(prec ) = 0.12862E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1805 1.1805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -2987.83354326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87538004 PAW double counting = 3085.57441891 -3023.95384557 entropy T*S EENTRO = 0.02629632 eigenvalues EBANDS = -633.73142248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78353913 eV energy without entropy = -90.80983545 energy(sigma->0) = -90.79230457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8382151E+00 (-0.1785637E+00) number of electron 50.0000019 magnetization augmentation part 2.0294648 magnetization Broyden mixing: rms(total) = 0.47566E+00 rms(broyden)= 0.47558E+00 rms(prec ) = 0.58352E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 1.1415 1.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3014.36421876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95724966 PAW double counting = 4685.90364060 -4624.40258611 entropy T*S EENTRO = 0.02463675 eigenvalues EBANDS = -608.32322308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.94532401 eV energy without entropy = -89.96996077 energy(sigma->0) = -89.95353626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3782516E+00 (-0.5505956E-01) number of electron 50.0000018 magnetization augmentation part 2.0533225 magnetization Broyden mixing: rms(total) = 0.17237E+00 rms(broyden)= 0.17236E+00 rms(prec ) = 0.23802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4455 2.1635 1.0865 1.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3028.90250045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.13338763 PAW double counting = 5348.54760262 -5287.04197052 entropy T*S EENTRO = 0.02500552 eigenvalues EBANDS = -594.58777417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.56707245 eV energy without entropy = -89.59207797 energy(sigma->0) = -89.57540762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9104517E-01 (-0.1382301E-01) number of electron 50.0000017 magnetization augmentation part 2.0550141 magnetization Broyden mixing: rms(total) = 0.53017E-01 rms(broyden)= 0.52945E-01 rms(prec ) = 0.10081E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3381 2.2678 1.1192 1.1192 0.8463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3044.61914273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11130727 PAW double counting = 5650.13433301 -5588.68079237 entropy T*S EENTRO = 0.02472817 eigenvalues EBANDS = -579.70563755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47602729 eV energy without entropy = -89.50075546 energy(sigma->0) = -89.48427001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1011807E-01 (-0.2157183E-02) number of electron 50.0000017 magnetization augmentation part 2.0505282 magnetization Broyden mixing: rms(total) = 0.31664E-01 rms(broyden)= 0.31641E-01 rms(prec ) = 0.68510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 2.2845 1.8685 1.0597 1.0597 0.7182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3049.69467566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33291879 PAW double counting = 5677.37337131 -5615.92914246 entropy T*S EENTRO = 0.02397314 eigenvalues EBANDS = -574.83153124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46590921 eV energy without entropy = -89.48988235 energy(sigma->0) = -89.47390026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) : 0.5549711E-03 (-0.1168152E-02) number of electron 50.0000017 magnetization augmentation part 2.0477531 magnetization Broyden mixing: rms(total) = 0.17674E-01 rms(broyden)= 0.17670E-01 rms(prec ) = 0.41680E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4787 2.4582 2.4582 1.1423 1.1423 0.9383 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3055.23084620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49471825 PAW double counting = 5660.41903474 -5598.95974937 entropy T*S EENTRO = 0.02394263 eigenvalues EBANDS = -569.47163119 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46535424 eV energy without entropy = -89.48929687 energy(sigma->0) = -89.47333512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3633496E-02 (-0.3776200E-03) number of electron 50.0000017 magnetization augmentation part 2.0497406 magnetization Broyden mixing: rms(total) = 0.10547E-01 rms(broyden)= 0.10538E-01 rms(prec ) = 0.24691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 2.5880 2.5880 1.1594 1.1594 1.0662 0.8314 0.7974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3057.98535644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52475347 PAW double counting = 5628.25947956 -5566.77457425 entropy T*S EENTRO = 0.02388594 eigenvalues EBANDS = -566.77635293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46898774 eV energy without entropy = -89.49287367 energy(sigma->0) = -89.47694972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.2875061E-02 (-0.8558996E-04) number of electron 50.0000017 magnetization augmentation part 2.0497618 magnetization Broyden mixing: rms(total) = 0.78002E-02 rms(broyden)= 0.77990E-02 rms(prec ) = 0.17065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6108 3.4874 2.4330 2.0323 1.1473 1.1473 1.0176 0.8106 0.8106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3059.54428230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55572351 PAW double counting = 5625.15241842 -5563.66307783 entropy T*S EENTRO = 0.02388265 eigenvalues EBANDS = -565.25570416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47186280 eV energy without entropy = -89.49574545 energy(sigma->0) = -89.47982368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4282874E-02 (-0.1711980E-03) number of electron 50.0000017 magnetization augmentation part 2.0485389 magnetization Broyden mixing: rms(total) = 0.47694E-02 rms(broyden)= 0.47657E-02 rms(prec ) = 0.90047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6158 4.1069 2.5315 2.1436 1.1143 1.1143 0.7734 0.9128 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.38337883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58728585 PAW double counting = 5627.75738682 -5566.26701621 entropy T*S EENTRO = 0.02393720 eigenvalues EBANDS = -563.45353741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47614567 eV energy without entropy = -89.50008287 energy(sigma->0) = -89.48412474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1652699E-02 (-0.2317487E-04) number of electron 50.0000017 magnetization augmentation part 2.0488349 magnetization Broyden mixing: rms(total) = 0.30994E-02 rms(broyden)= 0.30990E-02 rms(prec ) = 0.60491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6917 4.7804 2.5096 2.3597 1.1879 1.1879 1.1526 1.1526 0.8176 0.8422 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.49781095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57725558 PAW double counting = 5624.32879614 -5562.83691151 entropy T*S EENTRO = 0.02390804 eigenvalues EBANDS = -563.33221259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47779837 eV energy without entropy = -89.50170641 energy(sigma->0) = -89.48576772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 743 total energy-change (2. order) :-0.2288312E-02 (-0.5612295E-04) number of electron 50.0000017 magnetization augmentation part 2.0489714 magnetization Broyden mixing: rms(total) = 0.29916E-02 rms(broyden)= 0.29890E-02 rms(prec ) = 0.45901E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7926 6.0445 2.7763 2.1479 1.8918 1.1198 1.1198 0.8074 0.8831 0.8831 1.0225 1.0225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.74557083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57604193 PAW double counting = 5625.30143959 -5563.81008619 entropy T*S EENTRO = 0.02388483 eigenvalues EBANDS = -563.08497292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48008668 eV energy without entropy = -89.50397152 energy(sigma->0) = -89.48804829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.8358467E-03 (-0.8789360E-05) number of electron 50.0000017 magnetization augmentation part 2.0489992 magnetization Broyden mixing: rms(total) = 0.16738E-02 rms(broyden)= 0.16733E-02 rms(prec ) = 0.26483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7928 6.3738 2.8458 2.3321 2.0031 1.1091 1.1091 1.1421 1.1421 0.9581 0.7916 0.8535 0.8535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.72129350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57026183 PAW double counting = 5624.65031295 -5563.15910511 entropy T*S EENTRO = 0.02389969 eigenvalues EBANDS = -563.10417530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48092253 eV energy without entropy = -89.50482222 energy(sigma->0) = -89.48888909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) :-0.6715089E-03 (-0.1590373E-04) number of electron 50.0000017 magnetization augmentation part 2.0489061 magnetization Broyden mixing: rms(total) = 0.13874E-02 rms(broyden)= 0.13856E-02 rms(prec ) = 0.19833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8686 6.9554 3.3700 2.5388 2.1187 1.5071 1.0084 1.0084 1.1205 1.1205 0.8148 0.8457 0.9418 0.9418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.75960929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57065727 PAW double counting = 5626.75046408 -5565.25928681 entropy T*S EENTRO = 0.02390512 eigenvalues EBANDS = -563.06690132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48159404 eV energy without entropy = -89.50549916 energy(sigma->0) = -89.48956241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.3147441E-03 (-0.3397603E-05) number of electron 50.0000017 magnetization augmentation part 2.0489189 magnetization Broyden mixing: rms(total) = 0.96468E-03 rms(broyden)= 0.96439E-03 rms(prec ) = 0.12787E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8669 7.3089 3.8040 2.5804 2.1950 1.5065 1.0242 1.0242 1.1179 1.1179 0.9391 0.8115 0.8115 0.9478 0.9478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.74037327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56958365 PAW double counting = 5626.84346413 -5565.35214378 entropy T*S EENTRO = 0.02389819 eigenvalues EBANDS = -563.08551462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48190878 eV energy without entropy = -89.50580698 energy(sigma->0) = -89.48987485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.6783586E-04 (-0.1935858E-05) number of electron 50.0000017 magnetization augmentation part 2.0489272 magnetization Broyden mixing: rms(total) = 0.43073E-03 rms(broyden)= 0.43002E-03 rms(prec ) = 0.60746E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8702 7.4422 3.9809 2.5524 2.2658 1.0461 1.0461 1.3005 1.3005 1.3151 1.1390 1.1390 0.9620 0.8143 0.8745 0.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.73667041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56933300 PAW double counting = 5626.53453909 -5565.04317874 entropy T*S EENTRO = 0.02389775 eigenvalues EBANDS = -563.08907422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48197662 eV energy without entropy = -89.50587437 energy(sigma->0) = -89.48994254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.7048097E-04 (-0.1453083E-05) number of electron 50.0000017 magnetization augmentation part 2.0489954 magnetization Broyden mixing: rms(total) = 0.39543E-03 rms(broyden)= 0.39505E-03 rms(prec ) = 0.52945E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9046 7.6870 4.4511 2.6402 2.5562 1.9779 1.0359 1.0359 1.1028 1.1028 1.1713 1.1713 1.1327 0.9437 0.7947 0.8347 0.8347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.72435426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56885568 PAW double counting = 5626.19986914 -5564.70851509 entropy T*S EENTRO = 0.02390056 eigenvalues EBANDS = -563.10098004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48204710 eV energy without entropy = -89.50594766 energy(sigma->0) = -89.49001395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.2857381E-04 (-0.4663555E-06) number of electron 50.0000017 magnetization augmentation part 2.0489359 magnetization Broyden mixing: rms(total) = 0.33288E-03 rms(broyden)= 0.33283E-03 rms(prec ) = 0.42431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8813 7.8051 4.5208 2.7334 2.4964 2.0141 1.0680 1.0680 1.1206 1.1206 1.3993 1.1296 1.1296 0.8111 0.8418 0.8418 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.72936007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56934258 PAW double counting = 5626.23668494 -5564.74544254 entropy T*S EENTRO = 0.02390120 eigenvalues EBANDS = -563.09637869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48207567 eV energy without entropy = -89.50597687 energy(sigma->0) = -89.49004274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5249222E-05 (-0.1875707E-06) number of electron 50.0000017 magnetization augmentation part 2.0489359 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.62402572 -Hartree energ DENC = -3061.72779548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56926320 PAW double counting = 5626.26208302 -5564.77080056 entropy T*S EENTRO = 0.02389971 eigenvalues EBANDS = -563.09790773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48208092 eV energy without entropy = -89.50598063 energy(sigma->0) = -89.49004749 -------------------------------------------------------------------------------------------------------- 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 -79.4859 2 -79.4373 3 -79.8218 4 -80.0806 5 -93.0682 6 -92.9613 7 -93.2821 8 -92.9248 9 -39.6770 10 -39.5855 11 -39.4497 12 -39.4754 13 -39.7575 14 -39.8318 15 -39.3823 16 -39.5435 17 -39.2881 18 -44.1857 E-fermi : -5.5651 XC(G=0): -2.6094 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6157 2.00000 2 -24.0123 2.00000 3 -23.6323 2.00000 4 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-.139E+02 0.344E+02 0.221E+02 0.711E-03 -.174E-02 -.305E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71325 2.29531 4.84658 0.178457 0.063022 0.073597 5.36887 4.86933 4.50848 -0.328922 0.541274 -0.004850 3.14619 3.60731 6.59051 -0.061700 0.127279 0.306459 2.94599 5.88163 5.26174 -0.214387 0.207403 -0.210892 3.31025 2.24620 5.69195 0.047656 -0.036852 -0.177908 5.94797 3.35098 4.52434 -0.160767 -0.327109 -0.119178 2.74934 5.17732 6.75376 -0.199142 -0.040757 0.162774 5.21846 6.52462 4.30715 0.574226 0.213316 0.218512 3.31364 1.08484 6.61600 0.058843 -0.024067 0.038163 2.18812 2.16097 4.72846 -0.117873 -0.034966 -0.076920 6.51262 2.88644 3.21584 -0.099772 0.255095 0.070206 6.98637 3.25877 5.57766 0.071163 -0.031375 0.144852 1.30109 5.31436 7.10665 0.160101 -0.039523 0.180511 3.67541 5.84313 7.72936 -0.176819 -0.162438 -0.026690 4.29995 7.71477 4.69479 0.037280 -0.639001 -0.020340 5.19600 6.65572 2.83273 0.230007 0.127793 -0.181209 6.39698 7.00221 5.11898 0.079485 -0.023239 -0.396624 2.83034 6.85126 5.20560 -0.077837 -0.175854 0.019536 ----------------------------------------------------------------------------------- total drift: 0.000042 0.011685 -0.006772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.4820809215 eV energy without entropy= -89.5059806347 energy(sigma->0) = -89.49004749 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.968 0.005 4.211 2 1.230 2.980 0.004 4.214 3 1.232 2.988 0.005 4.225 4 1.250 2.947 0.010 4.207 5 0.673 0.962 0.311 1.946 6 0.668 0.953 0.310 1.932 7 0.674 0.961 0.301 1.936 8 0.673 0.921 0.203 1.796 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.152 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.150 0.001 0.000 0.151 15 0.148 0.001 0.000 0.149 16 0.152 0.001 0.000 0.153 17 0.149 0.001 0.000 0.150 18 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 9.15 15.69 1.15 25.99 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 161.849 User time (sec): 161.053 System time (sec): 0.796 Elapsed time (sec): 162.000 Maximum memory used (kb): 893204. Average memory used (kb): N/A Minor page faults: 131564 Major page faults: 0 Voluntary context switches: 3132