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 06:57:04 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 0.229 0.488- 6 1.64 5 1.64 2 0.576 0.479 0.483- 6 1.63 8 1.63 3 0.293 0.351 0.651- 7 1.65 5 1.65 4 0.330 0.577 0.503- 7 1.66 8 1.73 5 0.331 0.216 0.565- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.609 0.320 0.461- 12 1.48 11 1.49 2 1.63 1 1.64 7 0.284 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66 8 0.490 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73 9 0.334 0.105 0.664- 5 1.49 10 0.226 0.193 0.462- 5 1.49 11 0.650 0.302 0.320- 6 1.49 12 0.714 0.291 0.562- 6 1.48 13 0.146 0.547 0.697- 7 1.49 14 0.384 0.575 0.742- 7 1.48 15 0.388 0.811 0.528- 16 0.469 0.649 0.306- 8 1.48 17 0.590 0.717 0.496- 8 1.52 18 0.321 0.782 0.506- 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) 0.475032560 0.228856110 0.487526180 0.576182440 0.478626000 0.482554500 0.293287120 0.351487360 0.650681100 0.329638120 0.576649520 0.502808180 0.330775140 0.215885900 0.564845310 0.608585200 0.320429710 0.461432890 0.284369280 0.515937080 0.650749480 0.489727430 0.612989620 0.448137870 0.334072690 0.105006350 0.663826980 0.225773240 0.192516930 0.462036240 0.650224630 0.302018700 0.319877690 0.713724250 0.291353550 0.561700510 0.146037200 0.547002660 0.696970920 0.384461080 0.575031490 0.741914590 0.388237620 0.811136060 0.528478560 0.469395820 0.648735590 0.305909540 0.590009920 0.717149650 0.496077820 0.320552190 0.781705670 0.505529760 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) 0.47503256 0.22885611 0.48752618 0.57618244 0.47862600 0.48255450 0.29328712 0.35148736 0.65068110 0.32963812 0.57664952 0.50280818 0.33077514 0.21588590 0.56484531 0.60858520 0.32042971 0.46143289 0.28436928 0.51593708 0.65074948 0.48972743 0.61298962 0.44813787 0.33407269 0.10500635 0.66382698 0.22577324 0.19251693 0.46203624 0.65022463 0.30201870 0.31987769 0.71372425 0.29135355 0.56170051 0.14603720 0.54700266 0.69697092 0.38446108 0.57503149 0.74191459 0.38823762 0.81113606 0.52847856 0.46939582 0.64873559 0.30590954 0.59000992 0.71714965 0.49607782 0.32055219 0.78170567 0.50552976 position of ions in cartesian coordinates (Angst): 4.75032560 2.28856110 4.87526180 5.76182440 4.78626000 4.82554500 2.93287120 3.51487360 6.50681100 3.29638120 5.76649520 5.02808180 3.30775140 2.15885900 5.64845310 6.08585200 3.20429710 4.61432890 2.84369280 5.15937080 6.50749480 4.89727430 6.12989620 4.48137870 3.34072690 1.05006350 6.63826980 2.25773240 1.92516930 4.62036240 6.50224630 3.02018700 3.19877690 7.13724250 2.91353550 5.61700510 1.46037200 5.47002660 6.96970920 3.84461080 5.75031490 7.41914590 3.88237620 8.11136060 5.28478560 4.69395820 6.48735590 3.05909540 5.90009920 7.17149650 4.96077820 3.20552190 7.81705670 5.05529760 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4059 (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 : 632 total energy-change (2. order) : 0.3728736E+03 (-0.1431193E+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 = 1144.10517521 -Hartree energ DENC = -2937.07131650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36426153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01155794 eigenvalues EBANDS = -267.23781551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.87356479 eV energy without entropy = 372.88512272 energy(sigma->0) = 372.87741743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3682830E+03 (-0.3559846E+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 = 1144.10517521 -Hartree energ DENC = -2937.07131650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36426153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00194560 eigenvalues EBANDS = -635.53436519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.59051864 eV energy without entropy = 4.58857304 energy(sigma->0) = 4.58987010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9994626E+02 (-0.9958264E+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 = 1144.10517521 -Hartree energ DENC = -2937.07131650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36426153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01924013 eigenvalues EBANDS = -735.49791928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.35574092 eV energy without entropy = -95.37498105 energy(sigma->0) = -95.36215430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4851563E+01 (-0.4836252E+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 = 1144.10517521 -Hartree energ DENC = -2937.07131650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36426153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02652409 eigenvalues EBANDS = -740.35676586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20730354 eV energy without entropy = -100.23382763 energy(sigma->0) = -100.21614490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.1012629E+00 (-0.1012215E+00) number of electron 50.0000001 magnetization augmentation part 2.6849066 magnetization Broyden mixing: rms(total) = 0.22444E+01 rms(broyden)= 0.22435E+01 rms(prec ) = 0.27472E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -2937.07131650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.36426153 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02620585 eigenvalues EBANDS = -740.45771055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30856647 eV energy without entropy = -100.33477232 energy(sigma->0) = -100.31730175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8536564E+01 (-0.3029966E+01) number of electron 50.0000001 magnetization augmentation part 2.1167405 magnetization Broyden mixing: rms(total) = 0.11752E+01 rms(broyden)= 0.11749E+01 rms(prec ) = 0.13066E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1854 1.1854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3038.14737227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.06516067 PAW double counting = 3121.73021111 -3060.08065859 entropy T*S EENTRO = 0.01720687 eigenvalues EBANDS = -636.09687667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77200248 eV energy without entropy = -91.78920935 energy(sigma->0) = -91.77773811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8206281E+00 (-0.1758938E+00) number of electron 50.0000001 magnetization augmentation part 2.0269569 magnetization Broyden mixing: rms(total) = 0.48064E+00 rms(broyden)= 0.48057E+00 rms(prec ) = 0.58594E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2670 1.1246 1.4094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3064.43983230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.15698878 PAW double counting = 4785.69311502 -4724.15495102 entropy T*S EENTRO = 0.01542597 eigenvalues EBANDS = -610.96244723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.95137438 eV energy without entropy = -90.96680034 energy(sigma->0) = -90.95651637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3752178E+00 (-0.5655272E-01) number of electron 50.0000001 magnetization augmentation part 2.0504491 magnetization Broyden mixing: rms(total) = 0.16649E+00 rms(broyden)= 0.16648E+00 rms(prec ) = 0.22778E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4647 2.1829 1.1056 1.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3079.71757245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38279283 PAW double counting = 5505.33937914 -5443.79455228 entropy T*S EENTRO = 0.01426496 eigenvalues EBANDS = -596.54079517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.57615656 eV energy without entropy = -90.59042152 energy(sigma->0) = -90.58091155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8910701E-01 (-0.1291751E-01) number of electron 50.0000001 magnetization augmentation part 2.0506871 magnetization Broyden mixing: rms(total) = 0.42912E-01 rms(broyden)= 0.42890E-01 rms(prec ) = 0.87305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 2.3876 1.0856 1.0856 1.5476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3096.14147980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39526629 PAW double counting = 5802.39139609 -5740.90324309 entropy T*S EENTRO = 0.01408707 eigenvalues EBANDS = -580.98340252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48704955 eV energy without entropy = -90.50113663 energy(sigma->0) = -90.49174524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1021704E-01 (-0.3632381E-02) number of electron 50.0000001 magnetization augmentation part 2.0421035 magnetization Broyden mixing: rms(total) = 0.28706E-01 rms(broyden)= 0.28697E-01 rms(prec ) = 0.54648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6534 2.5049 2.5049 0.9600 1.1485 1.1485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3105.07343339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74548380 PAW double counting = 5821.14133768 -5759.66399164 entropy T*S EENTRO = 0.01426630 eigenvalues EBANDS = -572.38082168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47683252 eV energy without entropy = -90.49109882 energy(sigma->0) = -90.48158795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4143295E-02 (-0.1004320E-02) number of electron 50.0000001 magnetization augmentation part 2.0483065 magnetization Broyden mixing: rms(total) = 0.15559E-01 rms(broyden)= 0.15551E-01 rms(prec ) = 0.31358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5835 2.6960 1.9264 1.5580 0.9888 1.1658 1.1658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3107.78285030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70953521 PAW double counting = 5739.72637186 -5678.20679061 entropy T*S EENTRO = 0.01436377 eigenvalues EBANDS = -569.68193216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48097581 eV energy without entropy = -90.49533958 energy(sigma->0) = -90.48576374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2353106E-02 (-0.2926728E-03) number of electron 50.0000001 magnetization augmentation part 2.0456073 magnetization Broyden mixing: rms(total) = 0.82877E-02 rms(broyden)= 0.82847E-02 rms(prec ) = 0.20044E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7048 3.3305 2.4652 1.9637 1.1132 1.1132 0.9741 0.9741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3110.47108648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81586460 PAW double counting = 5767.20951282 -5705.69445834 entropy T*S EENTRO = 0.01431488 eigenvalues EBANDS = -567.09780281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48332892 eV energy without entropy = -90.49764379 energy(sigma->0) = -90.48810054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3906121E-02 (-0.1699635E-03) number of electron 50.0000001 magnetization augmentation part 2.0468223 magnetization Broyden mixing: rms(total) = 0.69584E-02 rms(broyden)= 0.69567E-02 rms(prec ) = 0.12004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7241 3.5504 2.4012 2.4012 0.9401 1.1243 1.1243 1.1257 1.1257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3112.08848194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80767743 PAW double counting = 5750.29105665 -5688.76305721 entropy T*S EENTRO = 0.01431478 eigenvalues EBANDS = -565.48907116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48723504 eV energy without entropy = -90.50154982 energy(sigma->0) = -90.49200663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3352890E-02 (-0.9972954E-04) number of electron 50.0000001 magnetization augmentation part 2.0459086 magnetization Broyden mixing: rms(total) = 0.37896E-02 rms(broyden)= 0.37860E-02 rms(prec ) = 0.68595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8573 5.2232 2.6658 2.2331 1.3548 0.9156 1.0985 1.0985 1.0630 1.0630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3112.96640831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82560921 PAW double counting = 5759.17987346 -5697.65608299 entropy T*S EENTRO = 0.01435071 eigenvalues EBANDS = -564.62825643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49058793 eV energy without entropy = -90.50493864 energy(sigma->0) = -90.49537150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.1886376E-02 (-0.2946277E-04) number of electron 50.0000001 magnetization augmentation part 2.0453119 magnetization Broyden mixing: rms(total) = 0.36299E-02 rms(broyden)= 0.36290E-02 rms(prec ) = 0.53329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9129 5.9617 2.7492 2.2989 1.8760 0.9538 0.9538 1.1050 1.1050 1.0630 1.0630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3113.26601875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82742856 PAW double counting = 5762.20454727 -5700.68193090 entropy T*S EENTRO = 0.01433512 eigenvalues EBANDS = -564.33116202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49247431 eV energy without entropy = -90.50680943 energy(sigma->0) = -90.49725268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.1587316E-02 (-0.3503226E-04) number of electron 50.0000001 magnetization augmentation part 2.0456253 magnetization Broyden mixing: rms(total) = 0.17060E-02 rms(broyden)= 0.17035E-02 rms(prec ) = 0.26785E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0132 6.8074 3.2156 2.5784 1.9785 1.3022 1.1336 1.1336 0.9096 0.9510 1.0675 1.0675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3113.28281318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82122476 PAW double counting = 5760.39453389 -5698.87137308 entropy T*S EENTRO = 0.01431333 eigenvalues EBANDS = -564.31027374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49406162 eV energy without entropy = -90.50837495 energy(sigma->0) = -90.49883273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.7249764E-03 (-0.1018583E-04) number of electron 50.0000001 magnetization augmentation part 2.0460285 magnetization Broyden mixing: rms(total) = 0.12943E-02 rms(broyden)= 0.12936E-02 rms(prec ) = 0.16730E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0063 7.1635 3.4889 2.5586 2.1163 1.5521 1.0195 1.0195 1.1264 1.1264 0.9917 0.9917 0.9209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3113.19992103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81599051 PAW double counting = 5759.33668534 -5697.81285133 entropy T*S EENTRO = 0.01431375 eigenvalues EBANDS = -564.38933025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49478660 eV energy without entropy = -90.50910035 energy(sigma->0) = -90.49955785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2208448E-03 (-0.1983910E-05) number of electron 50.0000001 magnetization augmentation part 2.0460010 magnetization Broyden mixing: rms(total) = 0.79559E-03 rms(broyden)= 0.79552E-03 rms(prec ) = 0.10349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1044 7.5115 4.2809 2.6797 2.5299 1.8191 1.0690 1.0690 1.1550 1.1550 1.1179 1.1179 0.9263 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3113.17692833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81485171 PAW double counting = 5759.09031716 -5697.56642092 entropy T*S EENTRO = 0.01431300 eigenvalues EBANDS = -564.41146646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49500744 eV energy without entropy = -90.50932044 energy(sigma->0) = -90.49977844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 495 total energy-change (2. order) :-0.1392025E-03 (-0.2374849E-05) number of electron 50.0000001 magnetization augmentation part 2.0458220 magnetization Broyden mixing: rms(total) = 0.22296E-03 rms(broyden)= 0.22229E-03 rms(prec ) = 0.32782E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0737 7.6090 4.4910 2.6136 2.4481 1.7830 1.7830 1.0666 1.0666 1.1423 1.1423 1.0110 1.0110 0.9325 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3113.17393950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81505779 PAW double counting = 5759.60815466 -5698.08443865 entropy T*S EENTRO = 0.01431632 eigenvalues EBANDS = -564.41462368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49514665 eV energy without entropy = -90.50946297 energy(sigma->0) = -90.49991875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2297543E-04 (-0.3587375E-06) number of electron 50.0000001 magnetization augmentation part 2.0458261 magnetization Broyden mixing: rms(total) = 0.25229E-03 rms(broyden)= 0.25219E-03 rms(prec ) = 0.32241E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1022 7.8694 4.7441 2.6884 2.6884 2.2556 1.7447 1.0773 1.0773 1.1613 1.1613 1.1360 1.1360 0.9175 0.9383 0.9383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3113.17703678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81523499 PAW double counting = 5759.78163458 -5698.25792374 entropy T*S EENTRO = 0.01431490 eigenvalues EBANDS = -564.41171998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49516962 eV energy without entropy = -90.50948452 energy(sigma->0) = -90.49994125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.1590448E-04 (-0.2263876E-06) number of electron 50.0000001 magnetization augmentation part 2.0458406 magnetization Broyden mixing: rms(total) = 0.10337E-03 rms(broyden)= 0.10332E-03 rms(prec ) = 0.13179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0875 7.9925 4.9792 3.0669 2.6253 2.0202 1.6818 1.0700 1.0700 1.3392 1.3392 1.1672 1.1672 1.0255 1.0255 0.9346 0.8962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3113.17726225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81531263 PAW double counting = 5759.59952617 -5698.07580963 entropy T*S EENTRO = 0.01431368 eigenvalues EBANDS = -564.41159254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49518552 eV energy without entropy = -90.50949921 energy(sigma->0) = -90.49995675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1848799E-05 (-0.6636062E-07) number of electron 50.0000001 magnetization augmentation part 2.0458406 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1144.10517521 -Hartree energ DENC = -3113.17684826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81528444 PAW double counting = 5759.51054116 -5697.98682030 entropy T*S EENTRO = 0.01431367 eigenvalues EBANDS = -564.41198450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49518737 eV energy without entropy = -90.50950104 energy(sigma->0) = -90.49995860 -------------------------------------------------------------------------------------------------------- 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 -79.7446 2 -79.7311 3 -79.6298 4 -79.4889 5 -93.1148 6 -93.1113 7 -93.1089 8 -93.3723 9 -39.6235 10 -39.5952 11 -39.6890 12 -39.7076 13 -39.8215 14 -39.6131 15 -40.5666 16 -39.7537 17 -39.6414 18 -40.6958 E-fermi : -5.6826 XC(G=0): -2.5655 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2946 2.00000 2 -23.7679 2.00000 3 -23.6637 2.00000 4 -23.1081 2.00000 5 -14.2058 2.00000 6 -13.1590 2.00000 7 -12.8148 2.00000 8 -11.0316 2.00000 9 -10.6113 2.00000 10 -9.7887 2.00000 11 -9.5774 2.00000 12 -9.2834 2.00000 13 -9.1791 2.00000 14 -8.8320 2.00000 15 -8.6894 2.00000 16 -8.3695 2.00000 17 -8.1529 2.00000 18 -7.5279 2.00000 19 -7.3833 2.00000 20 -7.1687 2.00000 21 -6.9592 2.00000 22 -6.4551 2.00000 23 -6.1830 2.00230 24 -6.1438 2.00527 25 -5.8399 1.97298 26 0.0471 0.00000 27 0.2174 0.00000 28 0.4507 0.00000 29 0.5496 0.00000 30 0.7404 0.00000 31 1.1701 0.00000 32 1.3596 0.00000 33 1.4760 0.00000 34 1.5609 0.00000 35 1.6233 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2950 2.00000 2 -23.7683 2.00000 3 -23.6642 2.00000 4 -23.1086 2.00000 5 -14.2060 2.00000 6 -13.1593 2.00000 7 -12.8151 2.00000 8 -11.0322 2.00000 9 -10.6111 2.00000 10 -9.7877 2.00000 11 -9.5779 2.00000 12 -9.2856 2.00000 13 -9.1811 2.00000 14 -8.8321 2.00000 15 -8.6896 2.00000 16 -8.3695 2.00000 17 -8.1523 2.00000 18 -7.5288 2.00000 19 -7.3841 2.00000 20 -7.1702 2.00000 21 -6.9596 2.00000 22 -6.4561 2.00000 23 -6.1839 2.00225 24 -6.1433 2.00532 25 -5.8443 1.98442 26 0.0619 0.00000 27 0.3192 0.00000 28 0.4210 0.00000 29 0.7081 0.00000 30 0.7309 0.00000 31 1.0199 0.00000 32 1.3240 0.00000 33 1.3948 0.00000 34 1.5309 0.00000 35 1.6887 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-204.92159 -0.04037 0.04325 -0.44028 Local -2063.89703 -3580.28078 -339.16836 89.44777 146.21141 941.79577 n-local 15.67342 14.13175 15.19560 1.59554 -1.67609 0.36592 augment 7.18660 6.96665 7.98664 -0.18765 0.16825 0.48241 Kinetic 739.78076 735.04547 765.63616 -3.59275 2.11431 15.60346 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4237463 0.4800680 -2.7751085 -2.4777680 0.7506099 1.2034033 in kB -10.2919807 0.7691541 -4.4462159 -3.9698237 1.2026102 1.9280654 external PRESSURE = -4.6563475 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 = -90.4951873737 eV energy without entropy= -90.5095010432 energy(sigma->0) = -90.49995860 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.237 2.986 0.005 4.228 3 1.236 2.971 0.005 4.212 4 1.246 2.926 0.006 4.178 5 0.671 0.953 0.305 1.930 6 0.674 0.965 0.315 1.955 7 0.673 0.956 0.298 1.927 8 0.670 0.919 0.275 1.864 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.154 0.001 0.000 0.155 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.147 0.001 0.000 0.148 18 0.151 0.001 0.000 0.153 -------------------------------------------------- tot 9.17 15.66 1.21 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.897 User time (sec): 156.993 System time (sec): 0.904 Elapsed time (sec): 158.053 Maximum memory used (kb): 888580. Average memory used (kb): N/A Minor page faults: 164473 Major page faults: 0 Voluntary context switches: 3150