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 06:03:31 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 0.475 0.226 0.485- 6 1.65 5 1.65 2 0.572 0.476 0.471- 6 1.63 8 1.63 3 0.301 0.353 0.651- 7 1.64 5 1.64 4 0.330 0.577 0.505- 7 1.66 8 1.71 5 0.331 0.217 0.565- 10 1.49 9 1.50 3 1.64 1 1.65 6 0.609 0.318 0.458- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.285 0.516 0.653- 14 1.48 13 1.50 3 1.64 4 1.66 8 0.486 0.613 0.448- 16 1.49 17 1.51 2 1.63 4 1.71 9 0.336 0.104 0.664- 5 1.50 10 0.224 0.199 0.463- 5 1.49 11 0.655 0.292 0.319- 6 1.49 12 0.713 0.293 0.562- 6 1.49 13 0.145 0.548 0.695- 7 1.50 14 0.382 0.578 0.747- 7 1.48 15 0.389 0.810 0.531- 16 0.468 0.655 0.306- 8 1.49 17 0.586 0.712 0.503- 8 1.51 18 0.322 0.785 0.503- 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) 0.475230240 0.225573830 0.485305700 0.572137960 0.476431070 0.470726500 0.300930810 0.353314630 0.651093910 0.329593320 0.577012350 0.505469440 0.331307180 0.216614830 0.565315470 0.608884760 0.317939710 0.458422420 0.285485560 0.516230750 0.653106000 0.486265980 0.613409760 0.447731080 0.335704550 0.104036560 0.663901330 0.224340550 0.198747120 0.462589780 0.654818340 0.292100900 0.319340490 0.713033360 0.293252870 0.562494940 0.145152600 0.547564960 0.695018240 0.381656060 0.577909540 0.747458400 0.389482700 0.810383040 0.530953200 0.468266100 0.655232150 0.305987790 0.586046800 0.711974960 0.503398980 0.321749060 0.784788850 0.502744430 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) 0.47523024 0.22557383 0.48530570 0.57213796 0.47643107 0.47072650 0.30093081 0.35331463 0.65109391 0.32959332 0.57701235 0.50546944 0.33130718 0.21661483 0.56531547 0.60888476 0.31793971 0.45842242 0.28548556 0.51623075 0.65310600 0.48626598 0.61340976 0.44773108 0.33570455 0.10403656 0.66390133 0.22434055 0.19874712 0.46258978 0.65481834 0.29210090 0.31934049 0.71303336 0.29325287 0.56249494 0.14515260 0.54756496 0.69501824 0.38165606 0.57790954 0.74745840 0.38948270 0.81038304 0.53095320 0.46826610 0.65523215 0.30598779 0.58604680 0.71197496 0.50339898 0.32174906 0.78478885 0.50274443 position of ions in cartesian coordinates (Angst): 4.75230240 2.25573830 4.85305700 5.72137960 4.76431070 4.70726500 3.00930810 3.53314630 6.51093910 3.29593320 5.77012350 5.05469440 3.31307180 2.16614830 5.65315470 6.08884760 3.17939710 4.58422420 2.85485560 5.16230750 6.53106000 4.86265980 6.13409760 4.47731080 3.35704550 1.04036560 6.63901330 2.24340550 1.98747120 4.62589780 6.54818340 2.92100900 3.19340490 7.13033360 2.93252870 5.62494940 1.45152600 5.47564960 6.95018240 3.81656060 5.77909540 7.47458400 3.89482700 8.10383040 5.30953200 4.68266100 6.55232150 3.05987790 5.86046800 7.11974960 5.03398980 3.21749060 7.84788850 5.02744430 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1340 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) : 0.3702250E+03 (-0.1434324E+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 = 1147.20536123 -Hartree energ DENC = -2939.71969989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37520185 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00437672 eigenvalues EBANDS = -270.35632898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.22497548 eV energy without entropy = 370.22935220 energy(sigma->0) = 370.22643439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3658406E+03 (-0.3538116E+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 = 1147.20536123 -Hartree energ DENC = -2939.71969989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37520185 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00295827 eigenvalues EBANDS = -636.20428410 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.38435535 eV energy without entropy = 4.38139707 energy(sigma->0) = 4.38336925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9993162E+02 (-0.9959098E+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 = 1147.20536123 -Hartree energ DENC = -2939.71969989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37520185 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01733875 eigenvalues EBANDS = -736.15028181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.54726189 eV energy without entropy = -95.56460064 energy(sigma->0) = -95.55304147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4780773E+01 (-0.4765962E+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 = 1147.20536123 -Hartree energ DENC = -2939.71969989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37520185 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02465541 eigenvalues EBANDS = -740.93837155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32803496 eV energy without entropy = -100.35269037 energy(sigma->0) = -100.33625343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9882624E-01 (-0.9876854E-01) number of electron 49.9999944 magnetization augmentation part 2.6920703 magnetization Broyden mixing: rms(total) = 0.22480E+01 rms(broyden)= 0.22471E+01 rms(prec ) = 0.27498E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -2939.71969989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37520185 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02426166 eigenvalues EBANDS = -741.03680404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42686120 eV energy without entropy = -100.45112286 energy(sigma->0) = -100.43494842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8542811E+01 (-0.3059398E+01) number of electron 49.9999951 magnetization augmentation part 2.1255755 magnetization Broyden mixing: rms(total) = 0.11742E+01 rms(broyden)= 0.11738E+01 rms(prec ) = 0.13049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1868 1.1868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3041.21186761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.07644635 PAW double counting = 3129.11416341 -3067.47568420 entropy T*S EENTRO = 0.01859024 eigenvalues EBANDS = -636.24621042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.88404980 eV energy without entropy = -91.90264004 energy(sigma->0) = -91.89024655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8104120E+00 (-0.1753152E+00) number of electron 49.9999950 magnetization augmentation part 2.0352702 magnetization Broyden mixing: rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00 rms(prec ) = 0.58435E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 1.1274 1.4052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3067.84106777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17630610 PAW double counting = 4801.26375360 -4739.74347761 entropy T*S EENTRO = 0.01652063 eigenvalues EBANDS = -610.78618520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07363782 eV energy without entropy = -91.09015846 energy(sigma->0) = -91.07914470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3732999E+00 (-0.5368345E-01) number of electron 49.9999950 magnetization augmentation part 2.0575989 magnetization Broyden mixing: rms(total) = 0.16688E+00 rms(broyden)= 0.16687E+00 rms(prec ) = 0.22844E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.1914 1.1066 1.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3083.18700028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39761676 PAW double counting = 5520.76766852 -5459.24399968 entropy T*S EENTRO = 0.01505047 eigenvalues EBANDS = -596.29018616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70033795 eV energy without entropy = -90.71538842 energy(sigma->0) = -90.70535477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9079347E-01 (-0.1296207E-01) number of electron 49.9999951 magnetization augmentation part 2.0584093 magnetization Broyden mixing: rms(total) = 0.42111E-01 rms(broyden)= 0.42089E-01 rms(prec ) = 0.86908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 2.4017 1.0883 1.0883 1.5849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3099.69324453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41566805 PAW double counting = 5823.89222442 -5762.42385002 entropy T*S EENTRO = 0.01475566 eigenvalues EBANDS = -580.65561049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60954448 eV energy without entropy = -90.62430014 energy(sigma->0) = -90.61446303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1031972E-01 (-0.3861350E-02) number of electron 49.9999951 magnetization augmentation part 2.0495108 magnetization Broyden mixing: rms(total) = 0.28787E-01 rms(broyden)= 0.28777E-01 rms(prec ) = 0.54055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6557 2.5124 2.5124 0.9559 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3108.99959377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77579728 PAW double counting = 5838.54742534 -5777.09022158 entropy T*S EENTRO = 0.01499195 eigenvalues EBANDS = -571.68813640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59922476 eV energy without entropy = -90.61421671 energy(sigma->0) = -90.60422207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.4266187E-02 (-0.9829849E-03) number of electron 49.9999951 magnetization augmentation part 2.0554717 magnetization Broyden mixing: rms(total) = 0.14668E-01 rms(broyden)= 0.14661E-01 rms(prec ) = 0.30418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6135 2.7387 1.8236 1.8236 0.9736 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3111.43695177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72885960 PAW double counting = 5756.47866658 -5694.97834122 entropy T*S EENTRO = 0.01512371 eigenvalues EBANDS = -569.25136027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60349095 eV energy without entropy = -90.61861466 energy(sigma->0) = -90.60853218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2682917E-02 (-0.2379825E-03) number of electron 49.9999951 magnetization augmentation part 2.0539509 magnetization Broyden mixing: rms(total) = 0.84112E-02 rms(broyden)= 0.84099E-02 rms(prec ) = 0.19093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7695 3.5935 2.5483 2.0039 1.1245 1.1245 0.9958 0.9958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3114.19545116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82978782 PAW double counting = 5780.68575468 -5719.18680840 entropy T*S EENTRO = 0.01504821 eigenvalues EBANDS = -566.59501744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60617386 eV energy without entropy = -90.62122208 energy(sigma->0) = -90.61118993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4007200E-02 (-0.1442441E-03) number of electron 49.9999951 magnetization augmentation part 2.0542566 magnetization Broyden mixing: rms(total) = 0.62059E-02 rms(broyden)= 0.62046E-02 rms(prec ) = 0.10836E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7336 3.6205 2.3637 2.3637 0.9405 1.1284 1.1284 1.1618 1.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3115.83496145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82701163 PAW double counting = 5768.28232071 -5706.77428106 entropy T*S EENTRO = 0.01505602 eigenvalues EBANDS = -564.96583933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61018106 eV energy without entropy = -90.62523708 energy(sigma->0) = -90.61519973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3324029E-02 (-0.8911661E-04) number of electron 49.9999951 magnetization augmentation part 2.0535149 magnetization Broyden mixing: rms(total) = 0.36217E-02 rms(broyden)= 0.36185E-02 rms(prec ) = 0.65414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8839 5.3593 2.6757 2.2604 1.4731 0.9116 1.0972 1.0972 1.0402 1.0402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.54941162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84184441 PAW double counting = 5777.44480628 -5715.94078241 entropy T*S EENTRO = 0.01516799 eigenvalues EBANDS = -564.26564217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61350509 eV energy without entropy = -90.62867309 energy(sigma->0) = -90.61856109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1846818E-02 (-0.2868818E-04) number of electron 49.9999951 magnetization augmentation part 2.0528903 magnetization Broyden mixing: rms(total) = 0.38537E-02 rms(broyden)= 0.38529E-02 rms(prec ) = 0.54815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8948 5.9026 2.7457 2.3111 1.8381 1.1085 1.1085 0.9457 0.9457 1.0213 1.0213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.86729430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84467675 PAW double counting = 5780.47076956 -5718.96833176 entropy T*S EENTRO = 0.01515184 eigenvalues EBANDS = -563.95083642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61535191 eV energy without entropy = -90.63050375 energy(sigma->0) = -90.62040252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1319606E-02 (-0.3310366E-04) number of electron 49.9999951 magnetization augmentation part 2.0531726 magnetization Broyden mixing: rms(total) = 0.17895E-02 rms(broyden)= 0.17873E-02 rms(prec ) = 0.27526E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9993 6.8158 3.1966 2.5841 1.9506 1.2153 1.1525 1.1525 0.9651 0.8992 1.0305 1.0305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.84914255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83843721 PAW double counting = 5778.34533643 -5716.84202577 entropy T*S EENTRO = 0.01510277 eigenvalues EBANDS = -563.96489203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61667152 eV energy without entropy = -90.63177428 energy(sigma->0) = -90.62170577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.6739827E-03 (-0.1075648E-04) number of electron 49.9999951 magnetization augmentation part 2.0536732 magnetization Broyden mixing: rms(total) = 0.14008E-02 rms(broyden)= 0.14001E-02 rms(prec ) = 0.18356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0001 7.0616 3.4968 2.5570 2.1237 1.5466 1.1420 1.1420 0.9314 1.0231 1.0231 0.9768 0.9768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.75096726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83228187 PAW double counting = 5776.95404134 -5715.44974112 entropy T*S EENTRO = 0.01511021 eigenvalues EBANDS = -564.05858295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61734550 eV energy without entropy = -90.63245571 energy(sigma->0) = -90.62238224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2569808E-03 (-0.2433937E-05) number of electron 49.9999951 magnetization augmentation part 2.0536290 magnetization Broyden mixing: rms(total) = 0.82400E-03 rms(broyden)= 0.82392E-03 rms(prec ) = 0.10781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0778 7.5130 4.2078 2.6435 2.5021 1.7853 1.0337 1.0337 1.1534 1.1534 1.0641 1.0641 0.9287 0.9287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.72585715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83089856 PAW double counting = 5776.23348645 -5714.72905621 entropy T*S EENTRO = 0.01511063 eigenvalues EBANDS = -564.08269718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61760248 eV energy without entropy = -90.63271311 energy(sigma->0) = -90.62263936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.1301487E-03 (-0.2111105E-05) number of electron 49.9999951 magnetization augmentation part 2.0534640 magnetization Broyden mixing: rms(total) = 0.21166E-03 rms(broyden)= 0.21112E-03 rms(prec ) = 0.32437E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0317 7.5834 4.3533 2.5945 2.4955 1.8367 1.0330 1.0330 1.1751 1.1751 1.1009 1.1009 1.0947 0.9143 0.9537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.71548943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83094622 PAW double counting = 5776.61533807 -5715.11099133 entropy T*S EENTRO = 0.01511897 eigenvalues EBANDS = -564.09316754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61773263 eV energy without entropy = -90.63285159 energy(sigma->0) = -90.62277228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2758171E-04 (-0.4468893E-06) number of electron 49.9999951 magnetization augmentation part 2.0534519 magnetization Broyden mixing: rms(total) = 0.19830E-03 rms(broyden)= 0.19817E-03 rms(prec ) = 0.26883E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0883 7.8492 4.7847 2.7310 2.7310 2.2112 1.7719 1.0434 1.0434 1.1538 1.1538 1.0697 1.0697 0.9105 0.9007 0.9007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.71835161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83123151 PAW double counting = 5776.84874620 -5715.34444250 entropy T*S EENTRO = 0.01511756 eigenvalues EBANDS = -564.09057379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61776021 eV energy without entropy = -90.63287777 energy(sigma->0) = -90.62279940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.2129365E-04 (-0.3150722E-06) number of electron 49.9999951 magnetization augmentation part 2.0534496 magnetization Broyden mixing: rms(total) = 0.19181E-03 rms(broyden)= 0.19179E-03 rms(prec ) = 0.24052E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0459 7.9235 4.8888 2.8946 2.7292 2.0764 1.8581 1.1010 1.1010 1.1380 1.1380 1.0254 1.0254 0.9209 0.9130 1.0006 1.0006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.72250591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83147968 PAW double counting = 5776.81177270 -5715.30753369 entropy T*S EENTRO = 0.01511657 eigenvalues EBANDS = -564.08662327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61778150 eV energy without entropy = -90.63289807 energy(sigma->0) = -90.62282036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1651141E-05 (-0.4581770E-07) number of electron 49.9999951 magnetization augmentation part 2.0534496 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.20536123 -Hartree energ DENC = -3116.72339104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83147318 PAW double counting = 5776.75890726 -5715.25466254 entropy T*S EENTRO = 0.01511594 eigenvalues EBANDS = -564.08573837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61778315 eV energy without entropy = -90.63289910 energy(sigma->0) = -90.62282180 -------------------------------------------------------------------------------------------------------- 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 -79.6506 2 -79.6491 3 -79.6957 4 -79.5290 5 -93.1466 6 -93.1038 7 -93.1265 8 -93.2951 9 -39.6251 10 -39.6022 11 -39.6606 12 -39.6489 13 -39.7865 14 -39.6242 15 -40.5899 16 -39.6957 17 -39.6401 18 -40.6897 E-fermi : -5.6756 XC(G=0): -2.5680 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2714 2.00000 2 -23.7630 2.00000 3 -23.6534 2.00000 4 -23.1252 2.00000 5 -14.2132 2.00000 6 -13.1991 2.00000 7 -12.7928 2.00000 8 -11.0375 2.00000 9 -10.6481 2.00000 10 -9.7380 2.00000 11 -9.5646 2.00000 12 -9.2390 2.00000 13 -9.1705 2.00000 14 -8.8478 2.00000 15 -8.6484 2.00000 16 -8.3631 2.00000 17 -8.1685 2.00000 18 -7.5035 2.00000 19 -7.3705 2.00000 20 -7.1368 2.00000 21 -6.9928 2.00000 22 -6.4530 2.00000 23 -6.1807 2.00207 24 -6.1138 2.00822 25 -5.8319 1.97048 26 0.1227 0.00000 27 0.2310 0.00000 28 0.4463 0.00000 29 0.5787 0.00000 30 0.8007 0.00000 31 1.2296 0.00000 32 1.3717 0.00000 33 1.4479 0.00000 34 1.5653 0.00000 35 1.5937 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2717 2.00000 2 -23.7635 2.00000 3 -23.6539 2.00000 4 -23.1257 2.00000 5 -14.2134 2.00000 6 -13.1993 2.00000 7 -12.7932 2.00000 8 -11.0382 2.00000 9 -10.6478 2.00000 10 -9.7366 2.00000 11 -9.5653 2.00000 12 -9.2423 2.00000 13 -9.1714 2.00000 14 -8.8479 2.00000 15 -8.6483 2.00000 16 -8.3632 2.00000 17 -8.1684 2.00000 18 -7.5043 2.00000 19 -7.3715 2.00000 20 -7.1380 2.00000 21 -6.9935 2.00000 22 -6.4543 2.00000 23 -6.1808 2.00206 24 -6.1136 2.00824 25 -5.8365 1.98232 26 0.1614 0.00000 27 0.3492 0.00000 28 0.4173 0.00000 29 0.7044 0.00000 30 0.7591 0.00000 31 1.0330 0.00000 32 1.3884 0.00000 33 1.4082 0.00000 34 1.5109 0.00000 35 1.6656 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-204.90655 -0.07731 0.03791 -0.42733 Local -1985.61445 -3612.85511 -391.24865 121.26701 137.44760 976.22689 n-local 15.24949 14.02507 14.81975 1.27379 -1.20420 0.12735 augment 7.28713 7.03756 8.06251 -0.11867 0.11631 0.51141 Kinetic 740.50859 734.71985 765.04085 -1.89421 1.42962 15.36640 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.5387526 0.4994142 -3.2706405 -1.9518483 0.7242300 0.7638595 in kB -10.4762412 0.8001501 -5.2401460 -3.1272071 1.1603450 1.2238384 external PRESSURE = -4.9720790 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6177831548 eV energy without entropy= -90.6328990985 energy(sigma->0) = -90.62282180 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.970 0.005 4.211 2 1.234 2.990 0.005 4.228 3 1.235 2.980 0.005 4.219 4 1.244 2.938 0.006 4.188 5 0.671 0.948 0.303 1.921 6 0.672 0.956 0.310 1.938 7 0.673 0.959 0.304 1.936 8 0.670 0.927 0.285 1.881 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.154 0.001 0.000 0.154 15 0.155 0.001 0.000 0.157 16 0.152 0.001 0.000 0.152 17 0.149 0.001 0.000 0.150 18 0.151 0.001 0.000 0.152 -------------------------------------------------- tot 9.15 15.68 1.22 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 157.814 User time (sec): 156.990 System time (sec): 0.824 Elapsed time (sec): 158.021 Maximum memory used (kb): 890000. Average memory used (kb): N/A Minor page faults: 173124 Major page faults: 0 Voluntary context switches: 2062