vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:55:55 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 0.466 0.252 0.488- 6 1.64 5 1.64 2 0.542 0.499 0.414- 6 1.63 8 1.64 3 0.295 0.351 0.677- 7 1.64 5 1.64 4 0.289 0.590 0.567- 18 0.97 7 1.65 5 0.326 0.230 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.255 0.507 0.705- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.560 0.661 0.399- 15 1.49 16 1.49 17 1.49 2 1.64 9 0.339 0.106 0.652- 5 1.49 10 0.215 0.219 0.471- 5 1.49 11 0.648 0.291 0.317- 6 1.49 12 0.692 0.345 0.554- 6 1.49 13 0.111 0.517 0.742- 7 1.49 14 0.341 0.555 0.817- 7 1.49 15 0.431 0.733 0.419- 8 1.49 16 0.609 0.691 0.261- 8 1.49 17 0.658 0.712 0.500- 8 1.49 18 0.239 0.667 0.535- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466364220 0.252060050 0.488215000 0.541919510 0.498792830 0.414391630 0.295235760 0.350604590 0.677241470 0.289118180 0.590247590 0.566859360 0.326195930 0.229805450 0.570514840 0.592342740 0.346309330 0.442759500 0.255467690 0.507216930 0.705477170 0.560337160 0.661253490 0.398617370 0.339222280 0.105593790 0.651506700 0.215003350 0.219320440 0.471471560 0.647976280 0.291189620 0.316507660 0.691616380 0.344808570 0.553514630 0.111342840 0.517417440 0.741611900 0.340825540 0.555258640 0.817486620 0.431231580 0.732920590 0.418866920 0.608950880 0.691435600 0.260810850 0.657778880 0.711606200 0.500094680 0.239156840 0.666676710 0.535110230 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) 0.46636422 0.25206005 0.48821500 0.54191951 0.49879283 0.41439163 0.29523576 0.35060459 0.67724147 0.28911818 0.59024759 0.56685936 0.32619593 0.22980545 0.57051484 0.59234274 0.34630933 0.44275950 0.25546769 0.50721693 0.70547717 0.56033716 0.66125349 0.39861737 0.33922228 0.10559379 0.65150670 0.21500335 0.21932044 0.47147156 0.64797628 0.29118962 0.31650766 0.69161638 0.34480857 0.55351463 0.11134284 0.51741744 0.74161190 0.34082554 0.55525864 0.81748662 0.43123158 0.73292059 0.41886692 0.60895088 0.69143560 0.26081085 0.65777888 0.71160620 0.50009468 0.23915684 0.66667671 0.53511023 position of ions in cartesian coordinates (Angst): 4.66364220 2.52060050 4.88215000 5.41919510 4.98792830 4.14391630 2.95235760 3.50604590 6.77241470 2.89118180 5.90247590 5.66859360 3.26195930 2.29805450 5.70514840 5.92342740 3.46309330 4.42759500 2.55467690 5.07216930 7.05477170 5.60337160 6.61253490 3.98617370 3.39222280 1.05593790 6.51506700 2.15003350 2.19320440 4.71471560 6.47976280 2.91189620 3.16507660 6.91616380 3.44808570 5.53514630 1.11342840 5.17417440 7.41611900 3.40825540 5.55258640 8.17486620 4.31231580 7.32920590 4.18866920 6.08950880 6.91435600 2.60810850 6.57778880 7.11606200 5.00094680 2.39156840 6.66676710 5.35110230 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 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 : 640 total energy-change (2. order) : 0.3634761E+03 (-0.1435721E+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 = 942.01983982 -Hartree energ DENC = -2735.23064258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92256743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00279778 eigenvalues EBANDS = -275.96325587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.47612457 eV energy without entropy = 363.47332679 energy(sigma->0) = 363.47519197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3625539E+03 (-0.3496974E+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 = 942.01983982 -Hartree energ DENC = -2735.23064258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92256743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00328716 eigenvalues EBANDS = -638.51766741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.92220241 eV energy without entropy = 0.91891525 energy(sigma->0) = 0.92110669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9690243E+02 (-0.9660375E+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 = 942.01983982 -Hartree energ DENC = -2735.23064258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92256743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02390760 eigenvalues EBANDS = -735.44071858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.98022832 eV energy without entropy = -96.00413592 energy(sigma->0) = -95.98819752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4279670E+01 (-0.4269485E+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 = 942.01983982 -Hartree energ DENC = -2735.23064258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92256743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02902900 eigenvalues EBANDS = -739.72550957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25989791 eV energy without entropy = -100.28892691 energy(sigma->0) = -100.26957424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8148360E-01 (-0.8145030E-01) number of electron 50.0000042 magnetization augmentation part 2.6867042 magnetization Broyden mixing: rms(total) = 0.22345E+01 rms(broyden)= 0.22335E+01 rms(prec ) = 0.27480E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2735.23064258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92256743 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02879879 eigenvalues EBANDS = -739.80676297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34138152 eV energy without entropy = -100.37018031 energy(sigma->0) = -100.35098111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) : 0.8707217E+01 (-0.3101310E+01) number of electron 50.0000037 magnetization augmentation part 2.1231319 magnetization Broyden mixing: rms(total) = 0.11655E+01 rms(broyden)= 0.11651E+01 rms(prec ) = 0.13030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 1.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2839.48686501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66857712 PAW double counting = 3116.74976040 -3055.18938322 entropy T*S EENTRO = 0.02570177 eigenvalues EBANDS = -632.05694664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63416456 eV energy without entropy = -91.65986634 energy(sigma->0) = -91.64273182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8637775E+00 (-0.1779268E+00) number of electron 50.0000038 magnetization augmentation part 2.0391550 magnetization Broyden mixing: rms(total) = 0.48268E+00 rms(broyden)= 0.48262E+00 rms(prec ) = 0.59318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 1.1295 1.4155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2866.56460004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78216446 PAW double counting = 4745.31386523 -4683.87908915 entropy T*S EENTRO = 0.02664360 eigenvalues EBANDS = -606.10436219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77038706 eV energy without entropy = -90.79703066 energy(sigma->0) = -90.77926826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4085010E+00 (-0.5640498E-01) number of electron 50.0000036 magnetization augmentation part 2.0595510 magnetization Broyden mixing: rms(total) = 0.16785E+00 rms(broyden)= 0.16781E+00 rms(prec ) = 0.23578E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4467 2.1564 1.0919 1.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2882.85249181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07415799 PAW double counting = 5484.46975064 -5423.05138481 entropy T*S EENTRO = 0.02519199 eigenvalues EBANDS = -590.68210104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36188602 eV energy without entropy = -90.38707801 energy(sigma->0) = -90.37028335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9243166E-01 (-0.1226442E-01) number of electron 50.0000036 magnetization augmentation part 2.0643205 magnetization Broyden mixing: rms(total) = 0.51328E-01 rms(broyden)= 0.51267E-01 rms(prec ) = 0.10174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3464 2.2701 1.1296 1.1296 0.8563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2898.10610857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02200257 PAW double counting = 5777.50328827 -5716.13592295 entropy T*S EENTRO = 0.02673225 eigenvalues EBANDS = -576.23443695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26945436 eV energy without entropy = -90.29618661 energy(sigma->0) = -90.27836511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1152797E-01 (-0.3369396E-02) number of electron 50.0000036 magnetization augmentation part 2.0579287 magnetization Broyden mixing: rms(total) = 0.35763E-01 rms(broyden)= 0.35751E-01 rms(prec ) = 0.72370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.2329 1.4942 0.8830 1.0306 1.0306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2904.02615273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29196169 PAW double counting = 5815.37984295 -5754.02626890 entropy T*S EENTRO = 0.02617981 eigenvalues EBANDS = -570.55848022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25792639 eV energy without entropy = -90.28410620 energy(sigma->0) = -90.26665299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2069307E-02 (-0.1397841E-02) number of electron 50.0000036 magnetization augmentation part 2.0557983 magnetization Broyden mixing: rms(total) = 0.29816E-01 rms(broyden)= 0.29751E-01 rms(prec ) = 0.58576E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 2.3360 2.3360 1.0590 1.0590 0.7850 0.7850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2908.03647828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38992421 PAW double counting = 5792.53019051 -5731.15605206 entropy T*S EENTRO = 0.02482287 eigenvalues EBANDS = -566.66739394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25999569 eV energy without entropy = -90.28481856 energy(sigma->0) = -90.26826998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1002018E-02 (-0.4195401E-03) number of electron 50.0000036 magnetization augmentation part 2.0553300 magnetization Broyden mixing: rms(total) = 0.12312E-01 rms(broyden)= 0.12264E-01 rms(prec ) = 0.29517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4428 2.6079 2.6079 1.1802 1.1802 0.9762 0.7737 0.7737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2911.53560447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48787558 PAW double counting = 5779.87722811 -5718.49066089 entropy T*S EENTRO = 0.02570640 eigenvalues EBANDS = -563.28053346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26099771 eV energy without entropy = -90.28670411 energy(sigma->0) = -90.26956651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.4465919E-02 (-0.3814798E-03) number of electron 50.0000036 magnetization augmentation part 2.0575016 magnetization Broyden mixing: rms(total) = 0.10226E-01 rms(broyden)= 0.10222E-01 rms(prec ) = 0.19946E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4598 2.9125 2.5475 1.5534 1.1234 1.1234 0.9142 0.7519 0.7519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2913.18187397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49106414 PAW double counting = 5760.06610375 -5698.65975988 entropy T*S EENTRO = 0.02522839 eigenvalues EBANDS = -561.66121706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26546363 eV energy without entropy = -90.29069202 energy(sigma->0) = -90.27387309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3343252E-02 (-0.7148170E-04) number of electron 50.0000036 magnetization augmentation part 2.0567801 magnetization Broyden mixing: rms(total) = 0.55762E-02 rms(broyden)= 0.55637E-02 rms(prec ) = 0.11735E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7029 4.6532 2.6322 2.1860 1.1360 1.1360 1.1508 0.9278 0.7519 0.7519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2914.61864537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52396813 PAW double counting = 5759.78684337 -5698.38136034 entropy T*S EENTRO = 0.02560392 eigenvalues EBANDS = -560.26020760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26880688 eV energy without entropy = -90.29441080 energy(sigma->0) = -90.27734152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3525305E-02 (-0.8657892E-04) number of electron 50.0000036 magnetization augmentation part 2.0555792 magnetization Broyden mixing: rms(total) = 0.34183E-02 rms(broyden)= 0.34156E-02 rms(prec ) = 0.61409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6755 4.9413 2.6401 2.2959 1.1482 1.1482 1.0654 1.0654 0.9515 0.7493 0.7493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.47118666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52784692 PAW double counting = 5756.30899398 -5694.90403211 entropy T*S EENTRO = 0.02543177 eigenvalues EBANDS = -559.41437711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27233219 eV energy without entropy = -90.29776396 energy(sigma->0) = -90.28080945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1645525E-02 (-0.1889248E-04) number of electron 50.0000036 magnetization augmentation part 2.0560528 magnetization Broyden mixing: rms(total) = 0.20740E-02 rms(broyden)= 0.20718E-02 rms(prec ) = 0.42042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8081 5.9375 2.8523 2.3904 1.8016 1.1561 1.1561 1.0871 1.0871 0.7541 0.7541 0.9129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.56155407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52379321 PAW double counting = 5756.77589410 -5695.36949243 entropy T*S EENTRO = 0.02556028 eigenvalues EBANDS = -559.32316982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27397771 eV energy without entropy = -90.29953799 energy(sigma->0) = -90.28249781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1499107E-02 (-0.2961575E-04) number of electron 50.0000036 magnetization augmentation part 2.0567723 magnetization Broyden mixing: rms(total) = 0.22837E-02 rms(broyden)= 0.22811E-02 rms(prec ) = 0.31296E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7270 5.9897 2.8338 2.4797 1.9544 1.0827 1.0827 0.7533 0.7533 0.9889 0.9889 0.9083 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.50831100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51367738 PAW double counting = 5756.39547730 -5694.98846204 entropy T*S EENTRO = 0.02542742 eigenvalues EBANDS = -559.36827689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27547682 eV energy without entropy = -90.30090424 energy(sigma->0) = -90.28395263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2679543E-03 (-0.4517641E-05) number of electron 50.0000036 magnetization augmentation part 2.0564150 magnetization Broyden mixing: rms(total) = 0.11500E-02 rms(broyden)= 0.11497E-02 rms(prec ) = 0.16252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8679 6.8143 3.4315 2.4542 2.4542 1.2556 1.2556 1.2222 1.2222 0.7554 0.7554 1.0040 0.8292 0.8292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.56961845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51684404 PAW double counting = 5758.37123737 -5696.96537128 entropy T*S EENTRO = 0.02543507 eigenvalues EBANDS = -559.30926254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27574477 eV energy without entropy = -90.30117984 energy(sigma->0) = -90.28422313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3130055E-03 (-0.1229799E-04) number of electron 50.0000036 magnetization augmentation part 2.0559862 magnetization Broyden mixing: rms(total) = 0.17349E-02 rms(broyden)= 0.17336E-02 rms(prec ) = 0.22631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8222 7.0013 3.8293 2.5824 2.2972 1.4581 1.1283 1.1283 1.0721 1.0721 0.8948 0.7538 0.7538 0.7693 0.7693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.57016032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51632539 PAW double counting = 5759.28862660 -5697.88323477 entropy T*S EENTRO = 0.02543167 eigenvalues EBANDS = -559.30803737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27605778 eV energy without entropy = -90.30148945 energy(sigma->0) = -90.28453500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3056631E-04 (-0.8372446E-06) number of electron 50.0000036 magnetization augmentation part 2.0560247 magnetization Broyden mixing: rms(total) = 0.11740E-02 rms(broyden)= 0.11739E-02 rms(prec ) = 0.15039E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8020 7.1524 3.8047 2.4391 2.4391 1.5383 1.0061 1.0061 1.1585 1.1585 0.7544 0.7544 1.1189 1.0676 0.9018 0.7301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.56909033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51658766 PAW double counting = 5759.36605990 -5697.96064410 entropy T*S EENTRO = 0.02544978 eigenvalues EBANDS = -559.30944228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27608835 eV energy without entropy = -90.30153813 energy(sigma->0) = -90.28457161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.6074229E-04 (-0.4836305E-05) number of electron 50.0000036 magnetization augmentation part 2.0562626 magnetization Broyden mixing: rms(total) = 0.60930E-03 rms(broyden)= 0.60753E-03 rms(prec ) = 0.79683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 7.5340 4.4039 2.5455 2.5455 1.8577 1.6809 1.0004 1.0004 1.1205 1.1205 0.7545 0.7545 0.9888 0.9888 0.8672 0.7497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.53989913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51531309 PAW double counting = 5758.31106878 -5696.90540893 entropy T*S EENTRO = 0.02544348 eigenvalues EBANDS = -559.33765740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27614909 eV energy without entropy = -90.30159257 energy(sigma->0) = -90.28463025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.3999418E-04 (-0.5498748E-06) number of electron 50.0000036 magnetization augmentation part 2.0562755 magnetization Broyden mixing: rms(total) = 0.50033E-03 rms(broyden)= 0.50028E-03 rms(prec ) = 0.63376E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 7.6889 4.4998 2.6215 2.4572 2.1138 0.9060 0.9060 1.4649 1.1431 1.1431 0.7545 0.7545 1.0699 1.0699 0.9393 0.9393 0.7427 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.53445335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51512123 PAW double counting = 5757.89249566 -5696.48688214 entropy T*S EENTRO = 0.02544698 eigenvalues EBANDS = -559.34290848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27618908 eV energy without entropy = -90.30163606 energy(sigma->0) = -90.28467141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9606530E-05 (-0.1455206E-06) number of electron 50.0000036 magnetization augmentation part 2.0562755 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.01983982 -Hartree energ DENC = -2915.53207593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51506118 PAW double counting = 5757.85133174 -5696.44563351 entropy T*S EENTRO = 0.02544935 eigenvalues EBANDS = -559.34532253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27619869 eV energy without entropy = -90.30164804 energy(sigma->0) = -90.28468181 -------------------------------------------------------------------------------------------------------- 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 -79.6524 2 -79.5935 3 -79.5727 4 -79.5602 5 -93.0752 6 -93.0559 7 -92.9199 8 -92.6200 9 -39.5832 10 -39.6016 11 -39.6224 12 -39.6243 13 -39.4961 14 -39.4067 15 -39.5478 16 -39.5409 17 -39.5669 18 -44.0110 E-fermi : -5.6926 XC(G=0): -2.6527 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1728 2.00000 2 -23.9274 2.00000 3 -23.5831 2.00000 4 -23.2734 2.00000 5 -14.0979 2.00000 6 -13.4206 2.00000 7 -12.5878 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-.155E+02 0.302E+02 0.785E+01 0.413E-02 -.556E-02 -.265E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66364 2.52060 4.88215 -0.096103 -0.030548 0.003538 5.41920 4.98793 4.14392 0.019777 0.021278 -0.031108 2.95236 3.50605 6.77241 0.049301 -0.064297 -0.045491 2.89118 5.90248 5.66859 -0.002611 -0.051134 0.026642 3.26196 2.29805 5.70515 -0.030989 0.026117 0.100402 5.92343 3.46309 4.42760 -0.081778 0.010160 0.001628 2.55468 5.07217 7.05477 -0.058294 0.053378 0.020566 5.60337 6.61253 3.98617 -0.035751 0.166363 0.025314 3.39222 1.05594 6.51507 0.012009 -0.011884 -0.065175 2.15003 2.19320 4.71472 0.040116 0.016210 0.017037 6.47976 2.91190 3.16508 0.023721 -0.073045 -0.001293 6.91616 3.44809 5.53515 0.096855 0.047977 0.011139 1.11343 5.17417 7.41612 -0.049971 -0.002560 -0.028650 3.40826 5.55259 8.17487 0.018651 -0.024479 -0.019618 4.31232 7.32921 4.18867 0.081303 -0.038570 -0.104778 6.08951 6.91436 2.60811 0.081274 -0.009846 -0.007310 6.57779 7.11606 5.00095 0.041700 -0.016975 -0.033232 2.39157 6.66677 5.35110 -0.109211 -0.018145 0.130390 ----------------------------------------------------------------------------------- total drift: 0.006937 -0.012827 0.020635 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2761986896 eV energy without entropy= -90.3016480434 energy(sigma->0) = -90.28468181 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.980 0.005 4.218 2 1.231 2.984 0.004 4.220 3 1.234 2.979 0.005 4.218 4 1.241 2.960 0.010 4.211 5 0.669 0.953 0.308 1.931 6 0.669 0.961 0.315 1.946 7 0.672 0.961 0.304 1.937 8 0.685 0.977 0.206 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.08 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 161.711 User time (sec): 160.863 System time (sec): 0.848 Elapsed time (sec): 161.877 Maximum memory used (kb): 896660. Average memory used (kb): N/A Minor page faults: 172536 Major page faults: 0 Voluntary context switches: 4600