vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:52:23 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.230 0.486- 5 1.64 6 1.64 2 0.571 0.478 0.430- 8 1.62 6 1.63 3 0.315 0.353 0.672- 7 1.64 5 1.66 4 0.338 0.569 0.514- 7 1.67 8 1.71 5 0.330 0.223 0.570- 9 1.48 10 1.49 1 1.64 3 1.66 6 0.603 0.320 0.450- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.287 0.514 0.663- 13 1.49 14 1.50 3 1.64 4 1.67 8 0.489 0.616 0.448- 17 1.49 16 1.50 2 1.62 4 1.71 9 0.331 0.105 0.659- 5 1.48 10 0.217 0.220 0.473- 5 1.49 11 0.658 0.268 0.322- 6 1.48 12 0.703 0.315 0.560- 6 1.49 13 0.141 0.536 0.687- 7 1.49 14 0.368 0.585 0.767- 7 1.50 15 0.391 0.808 0.487- 16 0.477 0.672 0.309- 8 1.50 17 0.588 0.697 0.524- 8 1.49 18 0.331 0.764 0.510- 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) 0.471004310 0.229519670 0.486329290 0.571222080 0.478401350 0.429598930 0.314646920 0.353248980 0.671639930 0.338389130 0.568749730 0.513834910 0.330008320 0.222733080 0.570354030 0.603434890 0.319870620 0.449576600 0.286927560 0.514213200 0.662513320 0.489025850 0.616418800 0.447617550 0.331362000 0.104857010 0.659480940 0.217076500 0.220209080 0.473322960 0.658421120 0.267583540 0.322309470 0.702797880 0.314657580 0.560399530 0.141239230 0.536296270 0.687220540 0.367522430 0.585096980 0.766628170 0.391469550 0.807716500 0.487452410 0.477166380 0.671857410 0.309013990 0.587700750 0.697064670 0.523888050 0.330671150 0.764023420 0.509877360 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) 0.47100431 0.22951967 0.48632929 0.57122208 0.47840135 0.42959893 0.31464692 0.35324898 0.67163993 0.33838913 0.56874973 0.51383491 0.33000832 0.22273308 0.57035403 0.60343489 0.31987062 0.44957660 0.28692756 0.51421320 0.66251332 0.48902585 0.61641880 0.44761755 0.33136200 0.10485701 0.65948094 0.21707650 0.22020908 0.47332296 0.65842112 0.26758354 0.32230947 0.70279788 0.31465758 0.56039953 0.14123923 0.53629627 0.68722054 0.36752243 0.58509698 0.76662817 0.39146955 0.80771650 0.48745241 0.47716638 0.67185741 0.30901399 0.58770075 0.69706467 0.52388805 0.33067115 0.76402342 0.50987736 position of ions in cartesian coordinates (Angst): 4.71004310 2.29519670 4.86329290 5.71222080 4.78401350 4.29598930 3.14646920 3.53248980 6.71639930 3.38389130 5.68749730 5.13834910 3.30008320 2.22733080 5.70354030 6.03434890 3.19870620 4.49576600 2.86927560 5.14213200 6.62513320 4.89025850 6.16418800 4.47617550 3.31362000 1.04857010 6.59480940 2.17076500 2.20209080 4.73322960 6.58421120 2.67583540 3.22309470 7.02797880 3.14657580 5.60399530 1.41239230 5.36296270 6.87220540 3.67522430 5.85096980 7.66628170 3.91469550 8.07716500 4.87452410 4.77166380 6.71857410 3.09013990 5.87700750 6.97064670 5.23888050 3.30671150 7.64023420 5.09877360 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1348 Maximum index for augmentation-charges 4064 (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) : 0.3714055E+03 (-0.1434178E+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 = 1141.50737143 -Hartree energ DENC = -2932.85528960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50334494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01610088 eigenvalues EBANDS = -270.45861497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.40552891 eV energy without entropy = 371.42162980 energy(sigma->0) = 371.41089587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3678474E+03 (-0.3556094E+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 = 1141.50737143 -Hartree energ DENC = -2932.85528960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50334494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00178784 eigenvalues EBANDS = -638.32388039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.55815221 eV energy without entropy = 3.55636437 energy(sigma->0) = 3.55755626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9949846E+02 (-0.9917336E+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 = 1141.50737143 -Hartree energ DENC = -2932.85528960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50334494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01833112 eigenvalues EBANDS = -737.83888855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.94031267 eV energy without entropy = -95.95864379 energy(sigma->0) = -95.94642304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4382939E+01 (-0.4370199E+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 = 1141.50737143 -Hartree energ DENC = -2932.85528960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50334494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02387958 eigenvalues EBANDS = -742.22737580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32325145 eV energy without entropy = -100.34713103 energy(sigma->0) = -100.33121131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8721390E-01 (-0.8717502E-01) number of electron 50.0000110 magnetization augmentation part 2.6904745 magnetization Broyden mixing: rms(total) = 0.22530E+01 rms(broyden)= 0.22521E+01 rms(prec ) = 0.27536E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -2932.85528960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50334494 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02357420 eigenvalues EBANDS = -742.31428431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.41046535 eV energy without entropy = -100.43403955 energy(sigma->0) = -100.41832342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8520920E+01 (-0.3058791E+01) number of electron 50.0000093 magnetization augmentation part 2.1231009 magnetization Broyden mixing: rms(total) = 0.11786E+01 rms(broyden)= 0.11783E+01 rms(prec ) = 0.13090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 1.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3034.44923271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.20554559 PAW double counting = 3139.00682408 -3077.37575883 entropy T*S EENTRO = 0.02073132 eigenvalues EBANDS = -637.44017763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.88954556 eV energy without entropy = -91.91027688 energy(sigma->0) = -91.89645600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8157722E+00 (-0.1710534E+00) number of electron 50.0000092 magnetization augmentation part 2.0344446 magnetization Broyden mixing: rms(total) = 0.48103E+00 rms(broyden)= 0.48096E+00 rms(prec ) = 0.58602E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2703 1.1232 1.4175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3061.00641591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.30097946 PAW double counting = 4823.98988824 -4762.47524203 entropy T*S EENTRO = 0.01704148 eigenvalues EBANDS = -612.04254725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07377338 eV energy without entropy = -91.09081486 energy(sigma->0) = -91.07945387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3772075E+00 (-0.5403284E-01) number of electron 50.0000093 magnetization augmentation part 2.0567881 magnetization Broyden mixing: rms(total) = 0.16650E+00 rms(broyden)= 0.16649E+00 rms(prec ) = 0.22789E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.1889 1.1092 1.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3076.59345324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54004598 PAW double counting = 5563.11922055 -5501.60411445 entropy T*S EENTRO = 0.01403205 eigenvalues EBANDS = -597.31481943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69656592 eV energy without entropy = -90.71059797 energy(sigma->0) = -90.70124327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8992354E-01 (-0.1314328E-01) number of electron 50.0000093 magnetization augmentation part 2.0576878 magnetization Broyden mixing: rms(total) = 0.42153E-01 rms(broyden)= 0.42131E-01 rms(prec ) = 0.86688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5305 2.3858 1.0897 1.0897 1.5567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3093.05968128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55553069 PAW double counting = 5862.61252159 -5801.15385024 entropy T*S EENTRO = 0.01280279 eigenvalues EBANDS = -581.71648856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60664238 eV energy without entropy = -90.61944517 energy(sigma->0) = -90.61090998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.9843835E-02 (-0.3743460E-02) number of electron 50.0000092 magnetization augmentation part 2.0491059 magnetization Broyden mixing: rms(total) = 0.28660E-01 rms(broyden)= 0.28649E-01 rms(prec ) = 0.54122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6463 2.4944 2.4944 0.9508 1.1459 1.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3102.01909802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90575936 PAW double counting = 5877.38607192 -5815.93717416 entropy T*S EENTRO = 0.01238978 eigenvalues EBANDS = -573.08727005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59679855 eV energy without entropy = -90.60918832 energy(sigma->0) = -90.60092847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.3882822E-02 (-0.9441941E-03) number of electron 50.0000093 magnetization augmentation part 2.0545614 magnetization Broyden mixing: rms(total) = 0.14290E-01 rms(broyden)= 0.14282E-01 rms(prec ) = 0.30204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 2.6616 2.1318 1.3633 0.9822 1.1653 1.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3104.64262713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87338846 PAW double counting = 5799.17963066 -5737.68906420 entropy T*S EENTRO = 0.01227563 eigenvalues EBANDS = -570.47680741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60068137 eV energy without entropy = -90.61295699 energy(sigma->0) = -90.60477324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2338697E-02 (-0.1790183E-03) number of electron 50.0000093 magnetization augmentation part 2.0533514 magnetization Broyden mixing: rms(total) = 0.90320E-02 rms(broyden)= 0.90310E-02 rms(prec ) = 0.20365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7467 3.4478 2.6073 1.8920 1.0008 1.0434 1.1177 1.1177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3106.98606596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95695898 PAW double counting = 5817.23679317 -5755.74722202 entropy T*S EENTRO = 0.01219202 eigenvalues EBANDS = -568.21819889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60302007 eV energy without entropy = -90.61521209 energy(sigma->0) = -90.60708407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.4384706E-02 (-0.1792477E-03) number of electron 50.0000093 magnetization augmentation part 2.0538272 magnetization Broyden mixing: rms(total) = 0.66803E-02 rms(broyden)= 0.66783E-02 rms(prec ) = 0.11453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7005 3.5697 2.3367 2.3367 0.9393 1.1175 1.1175 1.0932 1.0932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3108.84797713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96303032 PAW double counting = 5807.58928568 -5746.08972392 entropy T*S EENTRO = 0.01211469 eigenvalues EBANDS = -566.37665704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60740477 eV energy without entropy = -90.61951946 energy(sigma->0) = -90.61144300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.2291748E-02 (-0.5119584E-04) number of electron 50.0000093 magnetization augmentation part 2.0527331 magnetization Broyden mixing: rms(total) = 0.26963E-02 rms(broyden)= 0.26938E-02 rms(prec ) = 0.65156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8532 5.0532 2.6217 2.3639 0.9061 1.0784 1.1821 1.1821 1.1455 1.1455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.57026032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98466859 PAW double counting = 5816.95948271 -5755.46428139 entropy T*S EENTRO = 0.01213815 eigenvalues EBANDS = -565.67396688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60969652 eV energy without entropy = -90.62183467 energy(sigma->0) = -90.61374257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2806895E-02 (-0.4387461E-04) number of electron 50.0000093 magnetization augmentation part 2.0520451 magnetization Broyden mixing: rms(total) = 0.33694E-02 rms(broyden)= 0.33677E-02 rms(prec ) = 0.50009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8742 5.7423 2.7225 2.3302 1.7842 0.9405 0.9405 1.0946 1.0946 1.0465 1.0465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.98118626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98557031 PAW double counting = 5819.58251117 -5758.08901339 entropy T*S EENTRO = 0.01216347 eigenvalues EBANDS = -565.26507135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61250342 eV energy without entropy = -90.62466689 energy(sigma->0) = -90.61655791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1204675E-02 (-0.1192173E-04) number of electron 50.0000093 magnetization augmentation part 2.0524617 magnetization Broyden mixing: rms(total) = 0.14533E-02 rms(broyden)= 0.14529E-02 rms(prec ) = 0.25262E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0172 6.7792 3.2230 2.5649 1.9825 1.1177 1.1177 1.2702 1.1337 1.1337 0.9181 0.9485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.95883987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97804051 PAW double counting = 5817.01817551 -5755.52389894 entropy T*S EENTRO = 0.01214869 eigenvalues EBANDS = -565.28185661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61370809 eV energy without entropy = -90.62585678 energy(sigma->0) = -90.61775765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.9135028E-03 (-0.1617098E-04) number of electron 50.0000093 magnetization augmentation part 2.0529079 magnetization Broyden mixing: rms(total) = 0.16594E-02 rms(broyden)= 0.16583E-02 rms(prec ) = 0.21770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0138 7.1788 3.5366 2.5891 2.0772 1.5164 1.0620 1.0620 1.1307 1.1307 0.9357 0.9730 0.9730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.89572235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97253033 PAW double counting = 5815.92193414 -5754.42670089 entropy T*S EENTRO = 0.01214543 eigenvalues EBANDS = -565.34133088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61462159 eV energy without entropy = -90.62676703 energy(sigma->0) = -90.61867007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2109341E-03 (-0.3441304E-05) number of electron 50.0000093 magnetization augmentation part 2.0528294 magnetization Broyden mixing: rms(total) = 0.84175E-03 rms(broyden)= 0.84133E-03 rms(prec ) = 0.10778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9496 7.2770 3.6471 2.5492 2.2365 1.5363 1.0903 1.0903 1.0598 1.0598 1.0389 1.0389 0.9122 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.87227473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97158386 PAW double counting = 5815.33892976 -5753.84353798 entropy T*S EENTRO = 0.01216402 eigenvalues EBANDS = -565.36422008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61483253 eV energy without entropy = -90.62699655 energy(sigma->0) = -90.61888720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.7285975E-04 (-0.2279194E-05) number of electron 50.0000093 magnetization augmentation part 2.0528211 magnetization Broyden mixing: rms(total) = 0.69135E-03 rms(broyden)= 0.69097E-03 rms(prec ) = 0.89616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0084 7.6086 4.1763 2.5371 2.5371 1.7814 1.1593 1.1593 1.0901 1.0901 0.8972 1.0078 1.0078 1.0326 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.85534098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97084593 PAW double counting = 5815.31999105 -5753.82447595 entropy T*S EENTRO = 0.01216475 eigenvalues EBANDS = -565.38061281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61490539 eV energy without entropy = -90.62707014 energy(sigma->0) = -90.61896030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.7018348E-04 (-0.1071104E-05) number of electron 50.0000093 magnetization augmentation part 2.0527183 magnetization Broyden mixing: rms(total) = 0.38030E-03 rms(broyden)= 0.38004E-03 rms(prec ) = 0.50854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9728 7.6526 4.4571 2.6257 2.6257 1.8053 1.0560 1.0560 1.0951 1.0951 1.1294 1.1294 1.0649 1.0473 0.8765 0.8765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.85340585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97125191 PAW double counting = 5815.94231675 -5754.44707104 entropy T*S EENTRO = 0.01215826 eigenvalues EBANDS = -565.38274823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61497557 eV energy without entropy = -90.62713383 energy(sigma->0) = -90.61902833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1649348E-04 (-0.4220462E-06) number of electron 50.0000093 magnetization augmentation part 2.0527044 magnetization Broyden mixing: rms(total) = 0.19375E-03 rms(broyden)= 0.19355E-03 rms(prec ) = 0.26029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9814 7.8042 4.7344 2.7804 2.6330 1.8064 1.5965 1.0317 1.0317 1.1609 1.1609 1.1308 1.1308 0.9597 0.9597 0.9274 0.8538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.85706692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97145210 PAW double counting = 5815.88314048 -5754.38780831 entropy T*S EENTRO = 0.01215611 eigenvalues EBANDS = -565.37938815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61499206 eV energy without entropy = -90.62714817 energy(sigma->0) = -90.61904410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.1401654E-04 (-0.2687870E-06) number of electron 50.0000093 magnetization augmentation part 2.0526813 magnetization Broyden mixing: rms(total) = 0.15755E-03 rms(broyden)= 0.15744E-03 rms(prec ) = 0.20344E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9927 7.9422 4.9102 3.0293 2.5033 2.3694 1.8416 1.0562 1.0562 1.1297 1.1297 1.1251 1.1251 1.0030 1.0030 0.8938 0.8794 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.86197841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97173907 PAW double counting = 5815.88406751 -5754.38876224 entropy T*S EENTRO = 0.01215698 eigenvalues EBANDS = -565.37475162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61500608 eV energy without entropy = -90.62716306 energy(sigma->0) = -90.61905841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4569138E-05 (-0.8879219E-07) number of electron 50.0000093 magnetization augmentation part 2.0526813 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.50737143 -Hartree energ DENC = -3109.86345120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97177522 PAW double counting = 5815.89544761 -5754.40015201 entropy T*S EENTRO = 0.01215766 eigenvalues EBANDS = -565.37331055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61501065 eV energy without entropy = -90.62716831 energy(sigma->0) = -90.61906320 -------------------------------------------------------------------------------------------------------- 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 -79.7095 2 -79.5488 3 -79.6738 4 -79.6261 5 -93.1625 6 -93.0166 7 -93.1852 8 -93.2419 9 -39.7292 10 -39.7200 11 -39.5736 12 -39.4771 13 -39.8058 14 -39.6684 15 -40.8419 16 -39.6368 17 -39.7539 18 -41.0880 E-fermi : -5.6070 XC(G=0): -2.5627 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2712 2.00000 2 -23.7501 2.00000 3 -23.7022 2.00000 4 -23.1435 2.00000 5 -14.2330 2.00000 6 -13.1204 2.00000 7 -12.9145 2.00000 8 -11.2309 2.00000 9 -10.7759 2.00000 10 -9.7659 2.00000 11 -9.5745 2.00000 12 -9.2632 2.00000 13 -9.2476 2.00000 14 -8.7140 2.00000 15 -8.6430 2.00000 16 -8.3870 2.00000 17 -8.1148 2.00000 18 -7.5868 2.00000 19 -7.4986 2.00000 20 -7.1224 2.00000 21 -6.9947 2.00000 22 -6.4473 2.00000 23 -6.2697 2.00003 24 -6.1278 2.00144 25 -5.7733 1.99534 26 0.0880 0.00000 27 0.1639 0.00000 28 0.3648 0.00000 29 0.6191 0.00000 30 0.9050 0.00000 31 1.3260 0.00000 32 1.3990 0.00000 33 1.4410 0.00000 34 1.6327 0.00000 35 1.6795 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2715 2.00000 2 -23.7506 2.00000 3 -23.7028 2.00000 4 -23.1440 2.00000 5 -14.2332 2.00000 6 -13.1207 2.00000 7 -12.9150 2.00000 8 -11.2313 2.00000 9 -10.7760 2.00000 10 -9.7642 2.00000 11 -9.5762 2.00000 12 -9.2650 2.00000 13 -9.2487 2.00000 14 -8.7144 2.00000 15 -8.6421 2.00000 16 -8.3873 2.00000 17 -8.1153 2.00000 18 -7.5876 2.00000 19 -7.5000 2.00000 20 -7.1230 2.00000 21 -6.9960 2.00000 22 -6.4486 2.00000 23 -6.2703 2.00003 24 -6.1278 2.00144 25 -5.7763 2.00206 26 0.1535 0.00000 27 0.2388 0.00000 28 0.4038 0.00000 29 0.7024 0.00000 30 0.8314 0.00000 31 1.0371 0.00000 32 1.3277 0.00000 33 1.4613 0.00000 34 1.6078 0.00000 35 1.7403 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2716 2.00000 2 -23.7506 2.00000 3 -23.7027 2.00000 4 -23.1440 2.00000 5 -14.2313 2.00000 6 -13.1240 2.00000 7 -12.9179 2.00000 8 -11.2174 2.00000 9 -10.7687 2.00000 10 -9.8071 2.00000 11 -9.5720 2.00000 12 -9.2738 2.00000 13 -9.2476 2.00000 14 -8.7003 2.00000 15 -8.6368 2.00000 16 -8.3507 2.00000 17 -8.1386 2.00000 18 -7.5825 2.00000 19 -7.4969 2.00000 20 -7.1157 2.00000 21 -6.9936 2.00000 22 -6.4692 2.00000 23 -6.2734 2.00003 24 -6.1314 2.00132 25 -5.7729 1.99434 26 0.1893 0.00000 27 0.2600 0.00000 28 0.3911 0.00000 29 0.5737 0.00000 30 0.9209 0.00000 31 1.1873 0.00000 32 1.2920 0.00000 33 1.5033 0.00000 34 1.6907 0.00000 35 1.7356 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2716 2.00000 2 -23.7506 2.00000 3 -23.7027 2.00000 4 -23.1440 2.00000 5 -14.2332 2.00000 6 -13.1206 2.00000 7 -12.9149 2.00000 8 -11.2314 2.00000 9 -10.7763 2.00000 10 -9.7662 2.00000 11 -9.5752 2.00000 12 -9.2638 2.00000 13 -9.2484 2.00000 14 -8.7137 2.00000 15 -8.6435 2.00000 16 -8.3875 2.00000 17 -8.1155 2.00000 18 -7.5875 2.00000 19 -7.4992 2.00000 20 -7.1233 2.00000 21 -6.9942 2.00000 22 -6.4484 2.00000 23 -6.2715 2.00003 24 -6.1282 2.00142 25 -5.7746 1.99834 26 0.1300 0.00000 27 0.1867 0.00000 28 0.5194 0.00000 29 0.6221 0.00000 30 0.7973 0.00000 31 0.9221 0.00000 32 1.3013 0.00000 33 1.5190 0.00000 34 1.7613 0.00000 35 1.8771 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2716 2.00000 2 -23.7505 2.00000 3 -23.7027 2.00000 4 -23.1440 2.00000 5 -14.2314 2.00000 6 -13.1239 2.00000 7 -12.9180 2.00000 8 -11.2172 2.00000 9 -10.7683 2.00000 10 -9.8050 2.00000 11 -9.5732 2.00000 12 -9.2747 2.00000 13 -9.2487 2.00000 14 -8.7000 2.00000 15 -8.6358 2.00000 16 -8.3502 2.00000 17 -8.1387 2.00000 18 -7.5824 2.00000 19 -7.4975 2.00000 20 -7.1155 2.00000 21 -6.9944 2.00000 22 -6.4694 2.00000 23 -6.2732 2.00003 24 -6.1310 2.00133 25 -5.7753 1.99977 26 0.2232 0.00000 27 0.3756 0.00000 28 0.5144 0.00000 29 0.6045 0.00000 30 0.8961 0.00000 31 0.9554 0.00000 32 1.3162 0.00000 33 1.3956 0.00000 34 1.5376 0.00000 35 1.6749 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2716 2.00000 2 -23.7506 2.00000 3 -23.7027 2.00000 4 -23.1439 2.00000 5 -14.2314 2.00000 6 -13.1239 2.00000 7 -12.9179 2.00000 8 -11.2172 2.00000 9 -10.7687 2.00000 10 -9.8069 2.00000 11 -9.5722 2.00000 12 -9.2737 2.00000 13 -9.2480 2.00000 14 -8.6995 2.00000 15 -8.6368 2.00000 16 -8.3506 2.00000 17 -8.1389 2.00000 18 -7.5825 2.00000 19 -7.4968 2.00000 20 -7.1157 2.00000 21 -6.9928 2.00000 22 -6.4694 2.00000 23 -6.2744 2.00003 24 -6.1310 2.00133 25 -5.7736 1.99611 26 0.1785 0.00000 27 0.3173 0.00000 28 0.4437 0.00000 29 0.6556 0.00000 30 0.9218 0.00000 31 1.0800 0.00000 32 1.2318 0.00000 33 1.4020 0.00000 34 1.5888 0.00000 35 1.6578 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2716 2.00000 2 -23.7505 2.00000 3 -23.7027 2.00000 4 -23.1440 2.00000 5 -14.2332 2.00000 6 -13.1206 2.00000 7 -12.9150 2.00000 8 -11.2313 2.00000 9 -10.7758 2.00000 10 -9.7641 2.00000 11 -9.5763 2.00000 12 -9.2651 2.00000 13 -9.2492 2.00000 14 -8.7136 2.00000 15 -8.6421 2.00000 16 -8.3873 2.00000 17 -8.1155 2.00000 18 -7.5877 2.00000 19 -7.4999 2.00000 20 -7.1231 2.00000 21 -6.9953 2.00000 22 -6.4485 2.00000 23 -6.2713 2.00003 24 -6.1274 2.00145 25 -5.7767 2.00292 26 0.1264 0.00000 27 0.2435 0.00000 28 0.5472 0.00000 29 0.8295 0.00000 30 0.8663 0.00000 31 0.9584 0.00000 32 1.2107 0.00000 33 1.3347 0.00000 34 1.5128 0.00000 35 1.6368 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2712 2.00000 2 -23.7502 2.00000 3 -23.7023 2.00000 4 -23.1436 2.00000 5 -14.2312 2.00000 6 -13.1237 2.00000 7 -12.9178 2.00000 8 -11.2169 2.00000 9 -10.7679 2.00000 10 -9.8047 2.00000 11 -9.5731 2.00000 12 -9.2743 2.00000 13 -9.2489 2.00000 14 -8.6989 2.00000 15 -8.6354 2.00000 16 -8.3499 2.00000 17 -8.1385 2.00000 18 -7.5819 2.00000 19 -7.4969 2.00000 20 -7.1149 2.00000 21 -6.9932 2.00000 22 -6.4687 2.00000 23 -6.2736 2.00003 24 -6.1299 2.00137 25 -5.7753 1.99981 26 0.1862 0.00000 27 0.3747 0.00000 28 0.5770 0.00000 29 0.6983 0.00000 30 0.9618 0.00000 31 1.0950 0.00000 32 1.2170 0.00000 33 1.3396 0.00000 34 1.5167 0.00000 35 1.6592 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.683 -16.766 -0.039 -0.023 0.005 0.050 0.029 -0.006 -16.766 20.573 0.050 0.029 -0.006 -0.063 -0.037 0.008 -0.039 0.050 -10.256 0.012 -0.044 12.671 -0.016 0.058 -0.023 0.029 0.012 -10.251 0.057 -0.016 12.663 -0.077 0.005 -0.006 -0.044 0.057 -10.352 0.058 -0.077 12.798 0.050 -0.063 12.671 -0.016 0.058 -15.573 0.022 -0.078 0.029 -0.037 -0.016 12.663 -0.077 0.022 -15.562 0.103 -0.006 0.008 0.058 -0.077 12.798 -0.078 0.103 -15.744 total augmentation occupancy for first ion, spin component: 1 3.011 0.573 0.138 0.078 -0.017 0.056 0.032 -0.007 0.573 0.140 0.129 0.075 -0.016 0.026 0.015 -0.003 0.138 0.129 2.267 -0.028 0.085 0.283 -0.018 0.060 0.078 0.075 -0.028 2.283 -0.111 -0.018 0.280 -0.078 -0.017 -0.016 0.085 -0.111 2.467 0.060 -0.078 0.415 0.056 0.026 0.283 -0.018 0.060 0.040 -0.005 0.017 0.032 0.015 -0.018 0.280 -0.078 -0.005 0.040 -0.022 -0.007 -0.003 0.060 -0.078 0.415 0.017 -0.022 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 261.85484 1260.90017 -381.24975 -67.12936 -95.83889 -679.74484 Hartree 938.10983 1692.02930 479.72122 -53.35337 -69.49917 -448.69079 E(xc) -204.44176 -203.86842 -204.98299 -0.04641 -0.05391 -0.61049 Local -1774.92307 -3511.31046 -691.39354 121.19878 162.88671 1107.62418 n-local 14.95602 14.76829 14.98520 0.93598 -0.01659 0.49349 augment 7.41605 6.90486 7.98327 -0.16078 0.06675 0.65132 Kinetic 744.25992 734.63548 763.31157 -4.47178 2.84071 21.72549 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.2351047 1.5922751 -4.0919570 -3.0269348 0.3856297 1.4483638 in kB -8.3875661 2.5511071 -6.5560407 -4.8496863 0.6178471 2.3205356 external PRESSURE = -4.1308332 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 ----------------------------------------------------------------------------------------------- -.421E+02 0.190E+03 0.723E+02 0.440E+02 -.207E+03 -.818E+02 -.200E+01 0.162E+02 0.950E+01 0.367E-04 -.367E-03 -.225E-03 -.167E+03 -.539E+02 0.108E+03 0.178E+03 0.577E+02 -.116E+03 -.109E+02 -.472E+01 0.738E+01 -.139E-03 0.938E-04 -.290E-04 0.794E+02 0.710E+02 -.201E+03 -.768E+02 -.786E+02 0.222E+03 -.262E+01 0.722E+01 -.208E+02 -.180E-03 0.140E-03 -.498E-03 0.141E+03 -.112E+03 0.717E+02 -.156E+03 0.113E+03 -.883E+02 0.159E+02 -.717E+00 0.167E+02 -.109E-03 0.367E-03 -.191E-03 0.111E+03 0.148E+03 -.773E+01 -.113E+03 -.151E+03 0.788E+01 0.240E+01 0.281E+01 0.998E-01 0.149E-03 -.353E-03 -.380E-03 -.166E+03 0.814E+02 0.427E+02 0.170E+03 -.819E+02 -.430E+02 -.358E+01 0.438E+00 0.347E+00 -.129E-03 -.305E-03 -.181E-04 0.103E+03 -.964E+02 -.137E+03 -.104E+03 0.975E+02 0.140E+03 0.555E+00 -.910E+00 -.291E+01 0.922E-05 0.580E-03 -.339E-03 -.483E+02 -.166E+03 0.587E+02 0.544E+02 0.166E+03 -.616E+02 -.680E+01 -.731E+00 0.272E+01 -.476E-03 0.110E-03 0.123E-03 0.906E+01 0.424E+02 -.292E+02 -.901E+01 -.451E+02 0.312E+02 -.305E-01 0.257E+01 -.199E+01 -.247E-05 -.508E-04 -.405E-04 0.441E+02 0.179E+02 0.288E+02 -.465E+02 -.179E+02 -.308E+02 0.240E+01 0.556E-01 0.207E+01 0.257E-04 -.264E-04 -.329E-05 -.300E+02 0.219E+02 0.423E+02 0.312E+02 -.231E+02 -.451E+02 -.120E+01 0.112E+01 0.277E+01 -.397E-05 -.288E-04 0.115E-05 -.451E+02 0.106E+02 -.288E+02 0.472E+02 -.109E+02 0.312E+02 -.211E+01 0.570E-01 -.234E+01 -.295E-05 -.179E-04 -.203E-04 0.488E+02 -.146E+02 -.192E+02 -.517E+02 0.152E+02 0.195E+02 0.307E+01 -.425E+00 -.590E+00 0.161E-04 0.362E-04 0.108E-04 -.120E+02 -.274E+02 -.471E+02 0.137E+02 0.288E+02 0.493E+02 -.168E+01 -.148E+01 -.218E+01 -.215E-04 0.594E-04 -.299E-05 -.869E+01 -.394E+02 0.798E+01 0.114E+02 0.425E+02 -.900E+01 -.348E+01 -.283E+01 0.127E+01 -.189E-04 -.227E-04 0.156E-04 -.184E+01 -.278E+02 0.482E+02 0.130E+01 0.289E+02 -.508E+02 0.140E+00 -.112E+01 0.293E+01 -.103E-04 0.305E-04 0.178E-04 -.369E+02 -.365E+02 -.175E+02 0.387E+02 0.384E+02 0.195E+02 -.225E+01 -.165E+01 -.154E+01 -.663E-04 0.212E-04 -.222E-04 0.302E+02 -.285E+02 -.435E+01 -.334E+02 0.269E+02 0.541E+01 0.383E+01 0.255E+01 -.140E+01 0.185E-04 -.588E-04 0.142E-04 ----------------------------------------------------------------------------------------------- 0.833E+01 -.184E+02 -.121E+02 0.639E-13 -.249E-13 -.346E-13 -.832E+01 0.184E+02 0.120E+02 -.905E-03 0.209E-03 -.159E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71004 2.29520 4.86329 -0.050420 0.064878 0.025784 5.71222 4.78401 4.29599 0.267987 -0.924787 -0.231930 3.14647 3.53249 6.71640 0.039953 -0.427875 -0.128654 3.38389 5.68750 5.13835 0.638443 0.028376 0.043535 3.30008 2.22733 5.70354 0.034786 0.312957 0.240749 6.03435 3.19871 4.49577 0.262440 0.006028 0.055261 2.86928 5.14213 6.62513 0.289210 0.220318 -0.104579 4.89026 6.16419 4.47618 -0.653139 -0.324714 -0.201814 3.31362 1.04857 6.59481 0.015391 -0.175983 -0.017135 2.17076 2.20209 4.73323 0.016578 -0.012738 -0.001246 6.58421 2.67584 3.22309 0.013948 -0.078558 -0.046269 7.02798 3.14658 5.60400 -0.015264 -0.205542 0.035927 1.41239 5.36296 6.87221 0.101066 0.119102 -0.297695 3.67522 5.85097 7.66628 -0.040691 -0.105443 0.003747 3.91470 8.07716 4.87452 -0.715722 0.290257 0.251606 4.77166 6.71857 3.09014 -0.403172 0.035629 0.297367 5.87701 6.97065 5.23888 -0.424916 0.260408 0.407703 3.30671 7.64023 5.09877 0.623522 0.917688 -0.332358 ----------------------------------------------------------------------------------- total drift: 0.005549 -0.004349 -0.004437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6150106498 eV energy without entropy= -90.6271683120 energy(sigma->0) = -90.61906320 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.973 0.005 4.214 2 1.234 2.998 0.005 4.237 3 1.239 2.967 0.005 4.211 4 1.241 2.939 0.005 4.185 5 0.673 0.953 0.300 1.926 6 0.671 0.960 0.314 1.945 7 0.673 0.954 0.300 1.927 8 0.672 0.935 0.296 1.903 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.158 16 0.151 0.001 0.000 0.151 17 0.152 0.001 0.000 0.153 18 0.149 0.001 0.000 0.150 -------------------------------------------------- tot 9.16 15.69 1.23 26.08 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.324 User time (sec): 160.536 System time (sec): 0.788 Elapsed time (sec): 161.484 Maximum memory used (kb): 881612. Average memory used (kb): N/A Minor page faults: 143576 Major page faults: 0 Voluntary context switches: 3421