vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:18:54 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.261 0.490- 6 1.64 5 1.64 2 0.588 0.503 0.520- 6 1.65 8 1.66 3 0.259 0.365 0.622- 5 1.63 7 1.65 4 0.169 0.603 0.528- 18 0.98 7 1.65 5 0.325 0.230 0.559- 10 1.49 9 1.50 3 1.63 1 1.64 6 0.610 0.347 0.473- 12 1.49 11 1.49 1 1.64 2 1.65 7 0.236 0.525 0.657- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.577 0.657 0.457- 17 1.49 15 1.49 16 1.51 2 1.66 9 0.340 0.129 0.669- 5 1.50 10 0.237 0.181 0.448- 5 1.49 11 0.648 0.341 0.328- 6 1.49 12 0.715 0.286 0.557- 6 1.49 13 0.136 0.535 0.767- 7 1.49 14 0.365 0.589 0.696- 7 1.49 15 0.523 0.752 0.558- 8 1.49 16 0.479 0.650 0.342- 8 1.51 17 0.710 0.708 0.414- 8 1.49 18 0.223 0.610 0.447- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470631990 0.261470400 0.490437020 0.588475790 0.503443250 0.520113400 0.258914100 0.364900610 0.621695280 0.168865190 0.602926310 0.527570170 0.324514580 0.229566900 0.558687670 0.609569700 0.347140030 0.472508610 0.236201720 0.524927050 0.656964900 0.576715800 0.656798710 0.456721010 0.339546680 0.129196360 0.669086390 0.237445920 0.181050370 0.447652510 0.647885770 0.341044440 0.328342000 0.715262500 0.286188180 0.557308430 0.136236990 0.535113950 0.767486420 0.364823850 0.588992580 0.696023180 0.523214900 0.751999500 0.558392410 0.479208240 0.649884760 0.341690140 0.709879590 0.707756770 0.413821840 0.222692740 0.610117920 0.446556830 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) 0.47063199 0.26147040 0.49043702 0.58847579 0.50344325 0.52011340 0.25891410 0.36490061 0.62169528 0.16886519 0.60292631 0.52757017 0.32451458 0.22956690 0.55868767 0.60956970 0.34714003 0.47250861 0.23620172 0.52492705 0.65696490 0.57671580 0.65679871 0.45672101 0.33954668 0.12919636 0.66908639 0.23744592 0.18105037 0.44765251 0.64788577 0.34104444 0.32834200 0.71526250 0.28618818 0.55730843 0.13623699 0.53511395 0.76748642 0.36482385 0.58899258 0.69602318 0.52321490 0.75199950 0.55839241 0.47920824 0.64988476 0.34169014 0.70987959 0.70775677 0.41382184 0.22269274 0.61011792 0.44655683 position of ions in cartesian coordinates (Angst): 4.70631990 2.61470400 4.90437020 5.88475790 5.03443250 5.20113400 2.58914100 3.64900610 6.21695280 1.68865190 6.02926310 5.27570170 3.24514580 2.29566900 5.58687670 6.09569700 3.47140030 4.72508610 2.36201720 5.24927050 6.56964900 5.76715800 6.56798710 4.56721010 3.39546680 1.29196360 6.69086390 2.37445920 1.81050370 4.47652510 6.47885770 3.41044440 3.28342000 7.15262500 2.86188180 5.57308430 1.36236990 5.35113950 7.67486420 3.64823850 5.88992580 6.96023180 5.23214900 7.51999500 5.58392410 4.79208240 6.49884760 3.41690140 7.09879590 7.07756770 4.13821840 2.22692740 6.10117920 4.46556830 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4068 (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) : 0.3667165E+03 (-0.1429518E+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 = 895.01059272 -Hartree energ DENC = -2691.50040683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78458049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00250027 eigenvalues EBANDS = -269.30559218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.71649246 eV energy without entropy = 366.71399219 energy(sigma->0) = 366.71565904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3623764E+03 (-0.3483473E+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 = 895.01059272 -Hartree energ DENC = -2691.50040683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78458049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00153938 eigenvalues EBANDS = -631.68106117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.34006258 eV energy without entropy = 4.33852320 energy(sigma->0) = 4.33954945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9980687E+02 (-0.9946069E+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 = 895.01059272 -Hartree energ DENC = -2691.50040683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78458049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01649526 eigenvalues EBANDS = -731.50288272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46680309 eV energy without entropy = -95.48329835 energy(sigma->0) = -95.47230151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4625567E+01 (-0.4614962E+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 = 895.01059272 -Hartree energ DENC = -2691.50040683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78458049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02065005 eigenvalues EBANDS = -736.13260407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.09236965 eV energy without entropy = -100.11301970 energy(sigma->0) = -100.09925300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8978196E-01 (-0.8974044E-01) number of electron 50.0000188 magnetization augmentation part 2.6708300 magnetization Broyden mixing: rms(total) = 0.22079E+01 rms(broyden)= 0.22068E+01 rms(prec ) = 0.27193E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2691.50040683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78458049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02033111 eigenvalues EBANDS = -736.22206709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18215161 eV energy without entropy = -100.20248272 energy(sigma->0) = -100.18892865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8585710E+01 (-0.3115556E+01) number of electron 50.0000160 magnetization augmentation part 2.1039546 magnetization Broyden mixing: rms(total) = 0.11611E+01 rms(broyden)= 0.11607E+01 rms(prec ) = 0.12946E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1587 1.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2794.05057611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52564447 PAW double counting = 3085.07124014 -3023.47161591 entropy T*S EENTRO = 0.02349048 eigenvalues EBANDS = -630.34036829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59644131 eV energy without entropy = -91.61993179 energy(sigma->0) = -91.60427147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8073385E+00 (-0.1754238E+00) number of electron 50.0000156 magnetization augmentation part 2.0206222 magnetization Broyden mixing: rms(total) = 0.48154E+00 rms(broyden)= 0.48147E+00 rms(prec ) = 0.58757E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2595 1.1351 1.3840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2819.50509046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.56712211 PAW double counting = 4664.96454681 -4603.45725188 entropy T*S EENTRO = 0.02118407 eigenvalues EBANDS = -606.02535734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78910277 eV energy without entropy = -90.81028684 energy(sigma->0) = -90.79616412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3746845E+00 (-0.5400963E-01) number of electron 50.0000157 magnetization augmentation part 2.0424496 magnetization Broyden mixing: rms(total) = 0.16709E+00 rms(broyden)= 0.16707E+00 rms(prec ) = 0.22856E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.1953 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2834.61001318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.80407450 PAW double counting = 5370.39029370 -5308.88841947 entropy T*S EENTRO = 0.02013800 eigenvalues EBANDS = -591.77623579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41441831 eV energy without entropy = -90.43455632 energy(sigma->0) = -90.42113098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8721940E-01 (-0.1272012E-01) number of electron 50.0000156 magnetization augmentation part 2.0453755 magnetization Broyden mixing: rms(total) = 0.42920E-01 rms(broyden)= 0.42896E-01 rms(prec ) = 0.86862E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5138 2.3849 1.1038 1.1038 1.4628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2850.48251003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.81842282 PAW double counting = 5667.65566097 -5606.21146224 entropy T*S EENTRO = 0.02149085 eigenvalues EBANDS = -576.77454520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32719891 eV energy without entropy = -90.34868976 energy(sigma->0) = -90.33436253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7996793E-02 (-0.4218662E-02) number of electron 50.0000155 magnetization augmentation part 2.0354491 magnetization Broyden mixing: rms(total) = 0.32387E-01 rms(broyden)= 0.32362E-01 rms(prec ) = 0.58330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5378 2.2206 2.2206 0.9515 1.1481 1.1481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2858.84109635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17165083 PAW double counting = 5702.63854752 -5641.20902442 entropy T*S EENTRO = 0.02471813 eigenvalues EBANDS = -568.74974175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31920212 eV energy without entropy = -90.34392025 energy(sigma->0) = -90.32744149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2080172E-02 (-0.8737976E-03) number of electron 50.0000156 magnetization augmentation part 2.0397302 magnetization Broyden mixing: rms(total) = 0.12882E-01 rms(broyden)= 0.12870E-01 rms(prec ) = 0.36206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5443 2.6544 1.9652 1.0144 1.2266 1.2026 1.2026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2859.80047581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10568065 PAW double counting = 5645.05641210 -5583.59068477 entropy T*S EENTRO = 0.02640825 eigenvalues EBANDS = -567.76436663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32128229 eV energy without entropy = -90.34769054 energy(sigma->0) = -90.33008504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2002824E-02 (-0.8202771E-03) number of electron 50.0000156 magnetization augmentation part 2.0408010 magnetization Broyden mixing: rms(total) = 0.18874E-01 rms(broyden)= 0.18848E-01 rms(prec ) = 0.31325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4022 2.6305 2.3024 1.1240 1.1240 1.0263 1.0263 0.5820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2862.92653077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21223000 PAW double counting = 5656.65910187 -5595.18838166 entropy T*S EENTRO = 0.02462503 eigenvalues EBANDS = -564.75007349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32328511 eV energy without entropy = -90.34791014 energy(sigma->0) = -90.33149346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.7872022E-03 (-0.8431365E-04) number of electron 50.0000156 magnetization augmentation part 2.0402777 magnetization Broyden mixing: rms(total) = 0.10650E-01 rms(broyden)= 0.10642E-01 rms(prec ) = 0.21542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4548 2.8454 2.5358 1.1654 1.1654 1.1527 1.1527 0.9332 0.6876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2863.16065692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20078157 PAW double counting = 5646.41984031 -5584.94707305 entropy T*S EENTRO = 0.02554091 eigenvalues EBANDS = -564.50824906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32407232 eV energy without entropy = -90.34961323 energy(sigma->0) = -90.33258595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4508517E-02 (-0.5701761E-03) number of electron 50.0000156 magnetization augmentation part 2.0386364 magnetization Broyden mixing: rms(total) = 0.14941E-01 rms(broyden)= 0.14926E-01 rms(prec ) = 0.21986E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 3.1765 2.5068 2.0491 1.1195 1.1195 0.9411 0.9411 0.9481 0.6522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2864.74259107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21910596 PAW double counting = 5639.74533626 -5578.26865701 entropy T*S EENTRO = 0.02609485 eigenvalues EBANDS = -562.95361374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32858083 eV energy without entropy = -90.35467568 energy(sigma->0) = -90.33727912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 754 total energy-change (2. order) :-0.1661392E-02 (-0.9718455E-04) number of electron 50.0000156 magnetization augmentation part 2.0382038 magnetization Broyden mixing: rms(total) = 0.94364E-02 rms(broyden)= 0.94344E-02 rms(prec ) = 0.13423E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5207 3.6950 2.5343 2.1350 0.9316 0.9316 1.1247 1.1247 1.1253 0.9257 0.6789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2865.45511993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23681111 PAW double counting = 5646.07947277 -5584.60267015 entropy T*S EENTRO = 0.02555177 eigenvalues EBANDS = -562.26003172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33024223 eV energy without entropy = -90.35579400 energy(sigma->0) = -90.33875948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1904171E-02 (-0.1732271E-03) number of electron 50.0000156 magnetization augmentation part 2.0391837 magnetization Broyden mixing: rms(total) = 0.28314E-02 rms(broyden)= 0.28099E-02 rms(prec ) = 0.56347E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 4.9412 2.7126 2.2138 1.4964 0.9368 0.9368 1.1017 1.1017 1.0541 0.9370 0.6767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2865.72522151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23532183 PAW double counting = 5643.87979128 -5582.40162331 entropy T*S EENTRO = 0.02528821 eigenvalues EBANDS = -561.99144682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33214640 eV energy without entropy = -90.35743461 energy(sigma->0) = -90.34057580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1652540E-02 (-0.3379187E-04) number of electron 50.0000156 magnetization augmentation part 2.0392197 magnetization Broyden mixing: rms(total) = 0.41048E-02 rms(broyden)= 0.41034E-02 rms(prec ) = 0.57795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6484 5.5660 2.7081 2.3738 0.9214 0.9214 1.3218 1.1037 1.1037 1.0965 1.0965 0.8972 0.6705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2865.96969584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23550741 PAW double counting = 5643.69884397 -5582.22115550 entropy T*S EENTRO = 0.02529390 eigenvalues EBANDS = -561.74833680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33379894 eV energy without entropy = -90.35909284 energy(sigma->0) = -90.34223024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.5098683E-03 (-0.7797531E-05) number of electron 50.0000156 magnetization augmentation part 2.0390054 magnetization Broyden mixing: rms(total) = 0.18632E-02 rms(broyden)= 0.18616E-02 rms(prec ) = 0.28578E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7072 6.1069 2.8335 1.9850 1.9850 0.9572 0.9572 1.3254 1.3254 1.1173 1.1173 0.9764 0.8120 0.6944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2866.05435059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23687396 PAW double counting = 5645.44581610 -5583.96872671 entropy T*S EENTRO = 0.02540440 eigenvalues EBANDS = -561.66506989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33430880 eV energy without entropy = -90.35971321 energy(sigma->0) = -90.34277694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.7473086E-03 (-0.1325859E-04) number of electron 50.0000156 magnetization augmentation part 2.0390688 magnetization Broyden mixing: rms(total) = 0.11645E-02 rms(broyden)= 0.11634E-02 rms(prec ) = 0.16680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7975 7.0943 3.3678 2.5954 2.1155 1.3965 0.9532 0.9532 1.1109 1.1109 1.0109 1.0109 0.9020 0.8532 0.6909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2866.01463408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23105280 PAW double counting = 5644.85985994 -5583.38273721 entropy T*S EENTRO = 0.02536056 eigenvalues EBANDS = -561.69970204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33505611 eV energy without entropy = -90.36041667 energy(sigma->0) = -90.34350963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1609759E-03 (-0.2148560E-05) number of electron 50.0000156 magnetization augmentation part 2.0389785 magnetization Broyden mixing: rms(total) = 0.79533E-03 rms(broyden)= 0.79488E-03 rms(prec ) = 0.10598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7778 7.4059 3.5184 2.5982 2.1665 1.4157 0.9618 0.9618 1.0530 1.0530 1.1125 1.1125 0.9275 0.8492 0.8492 0.6822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2866.03194335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23166713 PAW double counting = 5645.37604500 -5583.89911709 entropy T*S EENTRO = 0.02540086 eigenvalues EBANDS = -561.68301355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33521709 eV energy without entropy = -90.36061794 energy(sigma->0) = -90.34368404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.6773517E-04 (-0.9162415E-06) number of electron 50.0000156 magnetization augmentation part 2.0389448 magnetization Broyden mixing: rms(total) = 0.51175E-03 rms(broyden)= 0.51151E-03 rms(prec ) = 0.70076E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8003 7.5479 3.7870 2.5951 2.2610 0.9572 0.9572 1.1206 1.1206 1.3702 1.2261 1.2261 1.0940 1.0940 0.8800 0.8800 0.6880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2866.02665096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23164704 PAW double counting = 5645.16664022 -5583.68967050 entropy T*S EENTRO = 0.02542033 eigenvalues EBANDS = -561.68841487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33528482 eV energy without entropy = -90.36070515 energy(sigma->0) = -90.34375827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 449 total energy-change (2. order) :-0.6219430E-04 (-0.6797255E-06) number of electron 50.0000156 magnetization augmentation part 2.0389354 magnetization Broyden mixing: rms(total) = 0.24556E-03 rms(broyden)= 0.24549E-03 rms(prec ) = 0.35393E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8837 7.8712 4.5867 2.7572 2.5576 1.9317 1.4779 0.9550 0.9550 1.1213 1.1213 1.1325 1.1325 0.9660 0.9660 0.9024 0.9024 0.6856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2866.01556804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23133053 PAW double counting = 5644.81392011 -5583.33681604 entropy T*S EENTRO = 0.02541991 eigenvalues EBANDS = -561.69937740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33534702 eV energy without entropy = -90.36076693 energy(sigma->0) = -90.34382032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1849467E-04 (-0.5617188E-06) number of electron 50.0000156 magnetization augmentation part 2.0389677 magnetization Broyden mixing: rms(total) = 0.17404E-03 rms(broyden)= 0.17374E-03 rms(prec ) = 0.22498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8124 7.8563 4.6300 2.6516 2.6332 1.9311 0.9530 0.9530 1.1053 1.1053 1.3980 1.1111 1.1111 0.9958 0.9958 0.9007 0.9007 0.6827 0.7084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2866.00833430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23109008 PAW double counting = 5644.62367967 -5583.14647189 entropy T*S EENTRO = 0.02541357 eigenvalues EBANDS = -561.70648656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33536551 eV energy without entropy = -90.36077908 energy(sigma->0) = -90.34383670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1363939E-05 (-0.8994685E-07) number of electron 50.0000156 magnetization augmentation part 2.0389677 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 895.01059272 -Hartree energ DENC = -2866.00938099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23113414 PAW double counting = 5644.66431951 -5583.18716755 entropy T*S EENTRO = 0.02541736 eigenvalues EBANDS = -561.70543326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33536688 eV energy without entropy = -90.36078424 energy(sigma->0) = -90.34383933 -------------------------------------------------------------------------------------------------------- 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 -79.7669 2 -79.7613 3 -79.5574 4 -79.4400 5 -93.1562 6 -93.2179 7 -92.8381 8 -92.9254 9 -39.7253 10 -39.6631 11 -39.7615 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------------------------------------------------------------------------------------- Total -3.2281975 -4.6116668 -3.8136881 -0.3591558 -0.2962732 -0.0951030 in kB -5.1721449 -7.3887080 -6.1102046 -0.5754312 -0.4746822 -0.1523718 external PRESSURE = -6.2236858 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.004 4.215 2 1.236 2.961 0.005 4.202 3 1.232 2.982 0.004 4.217 4 1.246 2.942 0.011 4.198 5 0.669 0.951 0.311 1.931 6 0.670 0.954 0.305 1.929 7 0.672 0.954 0.295 1.921 8 0.687 0.970 0.195 1.852 9 0.150 0.001 0.000 0.151 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.149 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.70 1.13 25.99 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.341 User time (sec): 159.470 System time (sec): 0.872 Elapsed time (sec): 160.477 Maximum memory used (kb): 885792. Average memory used (kb): N/A Minor page faults: 180236 Major page faults: 0 Voluntary context switches: 2990