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 00:23:42 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 0.468 0.242 0.473- 5 1.64 6 1.64 2 0.552 0.475 0.367- 6 1.64 8 1.64 3 0.331 0.380 0.659- 5 1.64 7 1.65 4 0.268 0.644 0.620- 18 0.99 7 1.64 5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.263 0.516 0.723- 13 1.48 14 1.49 4 1.64 3 1.65 8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.257 0.325- 6 1.48 12 0.682 0.356 0.551- 6 1.49 13 0.119 0.489 0.747- 7 1.48 14 0.339 0.547 0.847- 7 1.49 15 0.389 0.670 0.344- 8 1.49 16 0.620 0.703 0.274- 8 1.49 17 0.566 0.690 0.510- 8 1.50 18 0.350 0.698 0.620- 4 0.99 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) 0.467751980 0.241732060 0.473229610 0.551620380 0.475395420 0.367029860 0.331432410 0.379755330 0.659193440 0.268265840 0.643861110 0.620077790 0.328323710 0.249194260 0.559831510 0.598316030 0.331728590 0.430156640 0.263293530 0.515510060 0.722845180 0.530648970 0.638406330 0.373415040 0.319750190 0.126046370 0.642740860 0.213363310 0.259662490 0.465711360 0.671316080 0.256557560 0.324982210 0.682421800 0.356284420 0.550698110 0.119188530 0.489100800 0.747092400 0.339479450 0.546892490 0.846725560 0.388606590 0.670445030 0.344245850 0.620283280 0.703237110 0.273575770 0.565634390 0.690287430 0.509916850 0.350389680 0.698421090 0.619589970 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) 0.46775198 0.24173206 0.47322961 0.55162038 0.47539542 0.36702986 0.33143241 0.37975533 0.65919344 0.26826584 0.64386111 0.62007779 0.32832371 0.24919426 0.55983151 0.59831603 0.33172859 0.43015664 0.26329353 0.51551006 0.72284518 0.53064897 0.63840633 0.37341504 0.31975019 0.12604637 0.64274086 0.21336331 0.25966249 0.46571136 0.67131608 0.25655756 0.32498221 0.68242180 0.35628442 0.55069811 0.11918853 0.48910080 0.74709240 0.33947945 0.54689249 0.84672556 0.38860659 0.67044503 0.34424585 0.62028328 0.70323711 0.27357577 0.56563439 0.69028743 0.50991685 0.35038968 0.69842109 0.61958997 position of ions in cartesian coordinates (Angst): 4.67751980 2.41732060 4.73229610 5.51620380 4.75395420 3.67029860 3.31432410 3.79755330 6.59193440 2.68265840 6.43861110 6.20077790 3.28323710 2.49194260 5.59831510 5.98316030 3.31728590 4.30156640 2.63293530 5.15510060 7.22845180 5.30648970 6.38406330 3.73415040 3.19750190 1.26046370 6.42740860 2.13363310 2.59662490 4.65711360 6.71316080 2.56557560 3.24982210 6.82421800 3.56284420 5.50698110 1.19188530 4.89100800 7.47092400 3.39479450 5.46892490 8.46725560 3.88606590 6.70445030 3.44245850 6.20283280 7.03237110 2.73575770 5.65634390 6.90287430 5.09916850 3.50389680 6.98421090 6.19589970 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4061 (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) : 0.3664956E+03 (-0.1429631E+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 = 873.82345310 -Hartree energ DENC = -2668.57365894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87095971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00649928 eigenvalues EBANDS = -271.34345667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.49561591 eV energy without entropy = 366.50211519 energy(sigma->0) = 366.49778234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3630633E+03 (-0.3496766E+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 = 873.82345310 -Hartree energ DENC = -2668.57365894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87095971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00238666 eigenvalues EBANDS = -634.41564078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.43231774 eV energy without entropy = 3.42993108 energy(sigma->0) = 3.43152218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9919066E+02 (-0.9885078E+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 = 873.82345310 -Hartree energ DENC = -2668.57365894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87095971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02009746 eigenvalues EBANDS = -733.62400955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.75834023 eV energy without entropy = -95.77843769 energy(sigma->0) = -95.76503939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4421362E+01 (-0.4412210E+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 = 873.82345310 -Hartree energ DENC = -2668.57365894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87095971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02588940 eigenvalues EBANDS = -738.05116318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17970192 eV energy without entropy = -100.20559132 energy(sigma->0) = -100.18833172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8783959E-01 (-0.8778703E-01) number of electron 50.0000121 magnetization augmentation part 2.6677109 magnetization Broyden mixing: rms(total) = 0.22227E+01 rms(broyden)= 0.22217E+01 rms(prec ) = 0.27319E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2668.57365894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87095971 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02546178 eigenvalues EBANDS = -738.13857515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26754152 eV energy without entropy = -100.29300330 energy(sigma->0) = -100.27602878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8591466E+01 (-0.3108185E+01) number of electron 50.0000106 magnetization augmentation part 2.1045299 magnetization Broyden mixing: rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01 rms(prec ) = 0.13014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2771.38222094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61896042 PAW double counting = 3108.53352213 -3046.94388740 entropy T*S EENTRO = 0.01790606 eigenvalues EBANDS = -631.97895993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67607537 eV energy without entropy = -91.69398143 energy(sigma->0) = -91.68204406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8155680E+00 (-0.1811442E+00) number of electron 50.0000105 magnetization augmentation part 2.0193190 magnetization Broyden mixing: rms(total) = 0.48421E+00 rms(broyden)= 0.48414E+00 rms(prec ) = 0.59032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 1.1345 1.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2797.40145395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69574559 PAW double counting = 4734.24909618 -4672.76762190 entropy T*S EENTRO = 0.01669153 eigenvalues EBANDS = -607.11156914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86050740 eV energy without entropy = -90.87719892 energy(sigma->0) = -90.86607124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3812967E+00 (-0.5633473E-01) number of electron 50.0000105 magnetization augmentation part 2.0422872 magnetization Broyden mixing: rms(total) = 0.16696E+00 rms(broyden)= 0.16694E+00 rms(prec ) = 0.22719E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2075 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2812.51331105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94341161 PAW double counting = 5458.81235923 -5397.33356890 entropy T*S EENTRO = 0.01627443 eigenvalues EBANDS = -592.86298027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47921067 eV energy without entropy = -90.49548509 energy(sigma->0) = -90.48463547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8401646E-01 (-0.1363091E-01) number of electron 50.0000105 magnetization augmentation part 2.0455558 magnetization Broyden mixing: rms(total) = 0.42961E-01 rms(broyden)= 0.42937E-01 rms(prec ) = 0.85102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5105 2.3615 1.1094 1.1094 1.4618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2828.49154239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96989512 PAW double counting = 5768.66106272 -5707.23750668 entropy T*S EENTRO = 0.01602722 eigenvalues EBANDS = -577.77173449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39519420 eV energy without entropy = -90.41122143 energy(sigma->0) = -90.40053661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5530783E-02 (-0.4458360E-02) number of electron 50.0000105 magnetization augmentation part 2.0347122 magnetization Broyden mixing: rms(total) = 0.31343E-01 rms(broyden)= 0.31330E-01 rms(prec ) = 0.53822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 2.2757 2.2757 0.8976 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2837.03406352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32749780 PAW double counting = 5803.65599904 -5742.24615958 entropy T*S EENTRO = 0.01576077 eigenvalues EBANDS = -569.56730222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38966342 eV energy without entropy = -90.40542419 energy(sigma->0) = -90.39491701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3751864E-02 (-0.6457860E-03) number of electron 50.0000105 magnetization augmentation part 2.0363914 magnetization Broyden mixing: rms(total) = 0.15127E-01 rms(broyden)= 0.15126E-01 rms(prec ) = 0.33377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 2.6769 1.9706 1.0803 1.0803 1.2209 1.2209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2838.30898103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29508734 PAW double counting = 5754.85585131 -5693.41545724 entropy T*S EENTRO = 0.01561979 eigenvalues EBANDS = -568.29413975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39341528 eV energy without entropy = -90.40903508 energy(sigma->0) = -90.39862188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3508291E-02 (-0.6973975E-03) number of electron 50.0000105 magnetization augmentation part 2.0409837 magnetization Broyden mixing: rms(total) = 0.12451E-01 rms(broyden)= 0.12440E-01 rms(prec ) = 0.22821E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 2.6279 2.6279 0.9555 1.1320 1.1320 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2840.62173838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35864406 PAW double counting = 5749.72537191 -5688.27061392 entropy T*S EENTRO = 0.01550169 eigenvalues EBANDS = -566.06269324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39692357 eV energy without entropy = -90.41242526 energy(sigma->0) = -90.40209080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2867252E-02 (-0.1222629E-03) number of electron 50.0000105 magnetization augmentation part 2.0404570 magnetization Broyden mixing: rms(total) = 0.78538E-02 rms(broyden)= 0.78531E-02 rms(prec ) = 0.14739E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6637 3.4474 2.4718 2.0795 0.9277 1.0879 1.0879 1.1039 1.1039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2841.53137327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34385870 PAW double counting = 5729.35902482 -5667.90078906 entropy T*S EENTRO = 0.01548568 eigenvalues EBANDS = -565.14460199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39979083 eV energy without entropy = -90.41527651 energy(sigma->0) = -90.40495272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2868567E-02 (-0.1630804E-03) number of electron 50.0000105 magnetization augmentation part 2.0386031 magnetization Broyden mixing: rms(total) = 0.58700E-02 rms(broyden)= 0.58659E-02 rms(prec ) = 0.93514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7276 4.4228 2.5993 2.2421 1.1395 1.1395 1.0879 0.9152 1.0012 1.0012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2842.98615685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38106733 PAW double counting = 5741.89992356 -5680.44337462 entropy T*S EENTRO = 0.01543890 eigenvalues EBANDS = -563.72816201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40265939 eV energy without entropy = -90.41809829 energy(sigma->0) = -90.40780569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2204778E-02 (-0.4224494E-04) number of electron 50.0000105 magnetization augmentation part 2.0377400 magnetization Broyden mixing: rms(total) = 0.40968E-02 rms(broyden)= 0.40954E-02 rms(prec ) = 0.61158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7572 5.1310 2.6674 2.3334 1.0610 1.0610 1.3683 1.0803 1.0803 0.8948 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.43047975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38935635 PAW double counting = 5744.69393282 -5683.23976678 entropy T*S EENTRO = 0.01539568 eigenvalues EBANDS = -563.29190678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40486417 eV energy without entropy = -90.42025985 energy(sigma->0) = -90.40999606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1181743E-02 (-0.5511699E-04) number of electron 50.0000105 magnetization augmentation part 2.0391769 magnetization Broyden mixing: rms(total) = 0.33667E-02 rms(broyden)= 0.33635E-02 rms(prec ) = 0.47414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8415 5.7960 2.9603 2.6014 1.7268 1.1219 1.1219 1.0348 1.0348 0.8831 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.45260208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38197365 PAW double counting = 5741.63463824 -5680.17721194 entropy T*S EENTRO = 0.01538136 eigenvalues EBANDS = -563.26682944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40604592 eV energy without entropy = -90.42142728 energy(sigma->0) = -90.41117304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) :-0.9061005E-03 (-0.1820085E-04) number of electron 50.0000105 magnetization augmentation part 2.0393736 magnetization Broyden mixing: rms(total) = 0.18494E-02 rms(broyden)= 0.18487E-02 rms(prec ) = 0.24172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8399 6.4505 3.0601 2.4829 2.0340 0.9821 0.9821 1.1217 1.1217 1.0069 1.0069 0.9737 0.8568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.50884302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37994312 PAW double counting = 5742.67351911 -5681.21582816 entropy T*S EENTRO = 0.01539215 eigenvalues EBANDS = -563.20973950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40695202 eV energy without entropy = -90.42234416 energy(sigma->0) = -90.41208273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1932696E-03 (-0.4312817E-05) number of electron 50.0000105 magnetization augmentation part 2.0394146 magnetization Broyden mixing: rms(total) = 0.13398E-02 rms(broyden)= 0.13395E-02 rms(prec ) = 0.17725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9030 6.6266 3.4712 2.5439 2.4194 1.5813 1.1184 1.1184 1.0680 1.0680 0.8990 0.8990 0.9629 0.9629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.44845575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37611575 PAW double counting = 5741.92528937 -5680.46694910 entropy T*S EENTRO = 0.01538863 eigenvalues EBANDS = -563.26713848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40714529 eV energy without entropy = -90.42253392 energy(sigma->0) = -90.41227483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2355219E-03 (-0.5578656E-05) number of electron 50.0000105 magnetization augmentation part 2.0389268 magnetization Broyden mixing: rms(total) = 0.63352E-03 rms(broyden)= 0.63261E-03 rms(prec ) = 0.85285E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9197 7.2913 3.9936 2.6312 2.3624 1.6486 0.9697 0.9697 1.1087 1.1087 1.0599 1.0599 0.9430 0.8647 0.8647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.47284518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37783200 PAW double counting = 5743.77580574 -5682.31809171 entropy T*S EENTRO = 0.01538640 eigenvalues EBANDS = -563.24407234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40738081 eV energy without entropy = -90.42276720 energy(sigma->0) = -90.41250961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3311234E-04 (-0.3772775E-06) number of electron 50.0000105 magnetization augmentation part 2.0389056 magnetization Broyden mixing: rms(total) = 0.55016E-03 rms(broyden)= 0.55010E-03 rms(prec ) = 0.70883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 7.4701 4.2485 2.6803 2.3304 2.0252 0.9803 0.9803 1.1226 1.1226 1.1832 1.1832 1.0211 1.0211 0.9197 0.8811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.46375681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37752503 PAW double counting = 5743.68583438 -5682.22816311 entropy T*S EENTRO = 0.01538460 eigenvalues EBANDS = -563.25284231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40741392 eV energy without entropy = -90.42279852 energy(sigma->0) = -90.41254212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.4461845E-04 (-0.9182629E-06) number of electron 50.0000105 magnetization augmentation part 2.0389668 magnetization Broyden mixing: rms(total) = 0.15785E-03 rms(broyden)= 0.15738E-03 rms(prec ) = 0.21149E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9608 7.7154 4.6608 2.7532 2.5989 2.0384 1.5185 0.9788 0.9788 1.1190 1.1190 1.1256 1.1256 0.9461 0.9461 0.8740 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.45296395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37727663 PAW double counting = 5743.07633415 -5681.61868724 entropy T*S EENTRO = 0.01538177 eigenvalues EBANDS = -563.26340420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40745854 eV energy without entropy = -90.42284031 energy(sigma->0) = -90.41258580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1222509E-04 (-0.2986144E-06) number of electron 50.0000105 magnetization augmentation part 2.0390189 magnetization Broyden mixing: rms(total) = 0.19396E-03 rms(broyden)= 0.19386E-03 rms(prec ) = 0.24646E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9302 7.8131 4.7485 2.7067 2.7067 2.1300 1.7672 0.9930 0.9930 1.0743 1.0743 1.0496 1.0496 1.0172 1.0172 0.9214 0.9214 0.8294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.44661736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37690880 PAW double counting = 5742.77608148 -5681.31839021 entropy T*S EENTRO = 0.01538144 eigenvalues EBANDS = -563.26943920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40747076 eV energy without entropy = -90.42285220 energy(sigma->0) = -90.41259791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3094080E-05 (-0.6436836E-07) number of electron 50.0000105 magnetization augmentation part 2.0390189 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.82345310 -Hartree energ DENC = -2843.44612512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37686417 PAW double counting = 5742.76771425 -5681.31002761 entropy T*S EENTRO = 0.01538139 eigenvalues EBANDS = -563.26988522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40747386 eV energy without entropy = -90.42285524 energy(sigma->0) = -90.41260099 -------------------------------------------------------------------------------------------------------- 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 -79.6508 2 -79.7049 3 -79.6574 4 -79.6683 5 -93.1051 6 -93.0890 7 -92.9732 8 -92.8292 9 -39.6511 10 -39.6302 11 -39.6455 12 -39.6108 13 -39.6212 14 -39.6243 15 -39.7474 16 -39.7537 17 -39.8620 18 -43.8071 E-fermi : -5.7749 XC(G=0): -2.6515 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2052 2.00000 2 -24.0087 2.00000 3 -23.6622 2.00000 4 -23.3271 2.00000 5 -14.0639 2.00000 6 -13.4297 2.00000 7 -12.5766 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0.182E+02 0.135E+02 0.291E+02 -.310E-03 0.785E-03 0.273E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67752 2.41732 4.73230 -0.007860 -0.004045 -0.014083 5.51620 4.75395 3.67030 0.004475 0.046076 -0.032780 3.31432 3.79755 6.59193 0.010203 0.044253 0.029350 2.68266 6.43861 6.20078 0.583894 0.569566 -0.130060 3.28324 2.49194 5.59832 -0.022644 0.012222 0.014916 5.98316 3.31729 4.30157 0.011353 -0.001599 0.018917 2.63294 5.15510 7.22845 -0.032269 -0.252265 0.149401 5.30649 6.38406 3.73415 0.079506 -0.037957 -0.004488 3.19750 1.26046 6.42741 0.007415 -0.010425 -0.004416 2.13363 2.59662 4.65711 -0.000605 -0.004156 -0.008120 6.71316 2.56558 3.24982 -0.009284 -0.017654 0.011001 6.82422 3.56284 5.50698 0.024561 0.007389 0.000750 1.19189 4.89101 7.47092 -0.016789 0.026125 0.010754 3.39479 5.46892 8.46726 0.000444 -0.026179 0.046588 3.88607 6.70445 3.44246 -0.041178 0.035205 -0.042735 6.20283 7.03237 2.73576 0.003524 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1.246 2.938 0.010 4.195 5 0.671 0.957 0.307 1.936 6 0.671 0.958 0.309 1.938 7 0.674 0.965 0.304 1.944 8 0.687 0.978 0.205 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.149 0.005 0.000 0.155 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.018 User time (sec): 160.194 System time (sec): 0.824 Elapsed time (sec): 161.218 Maximum memory used (kb): 887684. Average memory used (kb): N/A Minor page faults: 143682 Major page faults: 0 Voluntary context switches: 3059