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 09:06:17 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 0.457 0.266 0.486- 6 1.63 5 1.64 2 0.540 0.494 0.370- 6 1.64 8 1.65 3 0.303 0.358 0.690- 5 1.63 7 1.65 4 0.301 0.625 0.631- 18 0.96 7 1.65 5 0.325 0.241 0.578- 9 1.48 10 1.50 3 1.63 1 1.64 6 0.587 0.349 0.430- 11 1.49 12 1.50 1 1.63 2 1.64 7 0.252 0.507 0.736- 14 1.48 13 1.50 3 1.65 4 1.65 8 0.566 0.657 0.366- 16 1.48 17 1.49 15 1.49 2 1.65 9 0.342 0.112 0.650- 5 1.48 10 0.206 0.238 0.487- 5 1.50 11 0.647 0.269 0.320- 6 1.49 12 0.683 0.370 0.543- 6 1.50 13 0.103 0.501 0.749- 7 1.50 14 0.318 0.543 0.864- 7 1.48 15 0.433 0.720 0.345- 8 1.49 16 0.656 0.691 0.252- 8 1.48 17 0.627 0.704 0.493- 8 1.49 18 0.265 0.628 0.542- 4 0.96 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) 0.457338590 0.266165890 0.485804940 0.540378310 0.493923360 0.369912170 0.303400460 0.358134180 0.689947710 0.301356230 0.625147110 0.630699240 0.324508840 0.240939130 0.578052750 0.586854830 0.348870720 0.430092730 0.251626970 0.507435110 0.735726790 0.566335460 0.656513210 0.365664230 0.341791010 0.112148950 0.649704730 0.206060620 0.237748660 0.486882410 0.647009630 0.269451820 0.319879100 0.682992100 0.369908420 0.542641190 0.102731200 0.500953090 0.749182700 0.317513700 0.542531130 0.863928580 0.432654620 0.719944680 0.345304520 0.655607430 0.691003000 0.252412730 0.627158340 0.703501890 0.493352350 0.264767790 0.628197680 0.541868730 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) 0.45733859 0.26616589 0.48580494 0.54037831 0.49392336 0.36991217 0.30340046 0.35813418 0.68994771 0.30135623 0.62514711 0.63069924 0.32450884 0.24093913 0.57805275 0.58685483 0.34887072 0.43009273 0.25162697 0.50743511 0.73572679 0.56633546 0.65651321 0.36566423 0.34179101 0.11214895 0.64970473 0.20606062 0.23774866 0.48688241 0.64700963 0.26945182 0.31987910 0.68299210 0.36990842 0.54264119 0.10273120 0.50095309 0.74918270 0.31751370 0.54253113 0.86392858 0.43265462 0.71994468 0.34530452 0.65560743 0.69100300 0.25241273 0.62715834 0.70350189 0.49335235 0.26476779 0.62819768 0.54186873 position of ions in cartesian coordinates (Angst): 4.57338590 2.66165890 4.85804940 5.40378310 4.93923360 3.69912170 3.03400460 3.58134180 6.89947710 3.01356230 6.25147110 6.30699240 3.24508840 2.40939130 5.78052750 5.86854830 3.48870720 4.30092730 2.51626970 5.07435110 7.35726790 5.66335460 6.56513210 3.65664230 3.41791010 1.12148950 6.49704730 2.06060620 2.37748660 4.86882410 6.47009630 2.69451820 3.19879100 6.82992100 3.69908420 5.42641190 1.02731200 5.00953090 7.49182700 3.17513700 5.42531130 8.63928580 4.32654620 7.19944680 3.45304520 6.55607430 6.91003000 2.52412730 6.27158340 7.03501890 4.93352350 2.64767790 6.28197680 5.41868730 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4062 (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) : 0.3638216E+03 (-0.1432884E+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 = 844.83860709 -Hartree energ DENC = -2638.29282045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83122068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00268572 eigenvalues EBANDS = -275.28293641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.82157462 eV energy without entropy = 363.81888890 energy(sigma->0) = 363.82067938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3620536E+03 (-0.3496825E+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 = 844.83860709 -Hartree energ DENC = -2638.29282045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83122068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00169676 eigenvalues EBANDS = -637.33556917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.76795291 eV energy without entropy = 1.76625615 energy(sigma->0) = 1.76738732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9783046E+02 (-0.9751975E+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 = 844.83860709 -Hartree energ DENC = -2638.29282045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83122068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02142469 eigenvalues EBANDS = -735.18576206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.06251206 eV energy without entropy = -96.08393675 energy(sigma->0) = -96.06965362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4284721E+01 (-0.4274411E+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 = 844.83860709 -Hartree energ DENC = -2638.29282045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83122068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02615615 eigenvalues EBANDS = -739.47521431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34723285 eV energy without entropy = -100.37338900 energy(sigma->0) = -100.35595157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8289868E-01 (-0.8287386E-01) number of electron 50.0000034 magnetization augmentation part 2.6816417 magnetization Broyden mixing: rms(total) = 0.22332E+01 rms(broyden)= 0.22322E+01 rms(prec ) = 0.27456E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2638.29282045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83122068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02588919 eigenvalues EBANDS = -739.55784604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.43013154 eV energy without entropy = -100.45602073 energy(sigma->0) = -100.43876127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8711792E+01 (-0.3145059E+01) number of electron 50.0000028 magnetization augmentation part 2.1175183 magnetization Broyden mixing: rms(total) = 0.11747E+01 rms(broyden)= 0.11743E+01 rms(prec ) = 0.13090E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1672 1.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2742.11118418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63022560 PAW double counting = 3116.36329025 -3054.79378557 entropy T*S EENTRO = 0.02550833 eigenvalues EBANDS = -632.30615246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71833975 eV energy without entropy = -91.74384808 energy(sigma->0) = -91.72684252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8418022E+00 (-0.1803838E+00) number of electron 50.0000027 magnetization augmentation part 2.0303470 magnetization Broyden mixing: rms(total) = 0.48467E+00 rms(broyden)= 0.48460E+00 rms(prec ) = 0.59220E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.1340 1.3847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2768.60546176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74234306 PAW double counting = 4756.13678929 -4694.68364009 entropy T*S EENTRO = 0.02512905 eigenvalues EBANDS = -606.96545537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87653754 eV energy without entropy = -90.90166659 energy(sigma->0) = -90.88491389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3907965E+00 (-0.5535341E-01) number of electron 50.0000027 magnetization augmentation part 2.0518811 magnetization Broyden mixing: rms(total) = 0.17023E+00 rms(broyden)= 0.17022E+00 rms(prec ) = 0.23237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4675 2.1996 1.1015 1.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2783.86213339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99888245 PAW double counting = 5474.81781404 -5413.37090063 entropy T*S EENTRO = 0.02435051 eigenvalues EBANDS = -592.56751228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48574102 eV energy without entropy = -90.51009153 energy(sigma->0) = -90.49385786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9093805E-01 (-0.1361527E-01) number of electron 50.0000026 magnetization augmentation part 2.0558509 magnetization Broyden mixing: rms(total) = 0.43792E-01 rms(broyden)= 0.43770E-01 rms(prec ) = 0.87888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 2.3731 1.1091 1.1091 1.4905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2799.96420730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03682773 PAW double counting = 5786.27126286 -5724.87851945 entropy T*S EENTRO = 0.02418833 eigenvalues EBANDS = -577.35811343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39480297 eV energy without entropy = -90.41899130 energy(sigma->0) = -90.40286575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5986950E-02 (-0.4842746E-02) number of electron 50.0000026 magnetization augmentation part 2.0450517 magnetization Broyden mixing: rms(total) = 0.33661E-01 rms(broyden)= 0.33645E-01 rms(prec ) = 0.57715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 2.1777 2.1777 0.9034 1.1136 1.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2808.57938956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40386394 PAW double counting = 5821.33641624 -5759.95837149 entropy T*S EENTRO = 0.02394058 eigenvalues EBANDS = -569.08903400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38881602 eV energy without entropy = -90.41275660 energy(sigma->0) = -90.39679621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3889570E-02 (-0.7357424E-03) number of electron 50.0000026 magnetization augmentation part 2.0481817 magnetization Broyden mixing: rms(total) = 0.12372E-01 rms(broyden)= 0.12367E-01 rms(prec ) = 0.33939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.6488 2.1097 1.0523 1.0523 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2809.34103582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34489925 PAW double counting = 5770.57813554 -5709.16693597 entropy T*S EENTRO = 0.02388085 eigenvalues EBANDS = -568.30540772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39270559 eV energy without entropy = -90.41658644 energy(sigma->0) = -90.40066587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3586065E-02 (-0.6365500E-03) number of electron 50.0000026 magnetization augmentation part 2.0510149 magnetization Broyden mixing: rms(total) = 0.12646E-01 rms(broyden)= 0.12640E-01 rms(prec ) = 0.23990E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5501 2.7099 2.7099 1.1739 1.1739 0.9813 1.0508 1.0508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2812.14640030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42988963 PAW double counting = 5770.99035772 -5709.56763202 entropy T*S EENTRO = 0.02374706 eigenvalues EBANDS = -565.60001201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39629165 eV energy without entropy = -90.42003872 energy(sigma->0) = -90.40420734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 826 total energy-change (2. order) :-0.3893402E-02 (-0.1600624E-03) number of electron 50.0000026 magnetization augmentation part 2.0500697 magnetization Broyden mixing: rms(total) = 0.85738E-02 rms(broyden)= 0.85720E-02 rms(prec ) = 0.15058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6609 3.4710 2.3780 2.2354 0.9387 1.0856 1.0856 1.0466 1.0466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2813.34282835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42347421 PAW double counting = 5751.42410352 -5689.99508994 entropy T*S EENTRO = 0.02369010 eigenvalues EBANDS = -564.40729287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40018506 eV energy without entropy = -90.42387515 energy(sigma->0) = -90.40808175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3174183E-02 (-0.1225554E-03) number of electron 50.0000026 magnetization augmentation part 2.0485254 magnetization Broyden mixing: rms(total) = 0.58968E-02 rms(broyden)= 0.58949E-02 rms(prec ) = 0.91348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7393 4.4321 2.4764 2.4764 1.1661 1.1661 1.0741 0.8878 0.9875 0.9875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2814.77062804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46952906 PAW double counting = 5768.03515306 -5706.60766981 entropy T*S EENTRO = 0.02360127 eigenvalues EBANDS = -563.02710306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40335924 eV energy without entropy = -90.42696051 energy(sigma->0) = -90.41122633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2192812E-02 (-0.3639127E-04) number of electron 50.0000026 magnetization augmentation part 2.0483249 magnetization Broyden mixing: rms(total) = 0.32121E-02 rms(broyden)= 0.32113E-02 rms(prec ) = 0.52501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8606 5.6107 2.6757 2.3939 1.6986 1.0407 1.0407 1.1120 1.1120 0.9609 0.9609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2815.16227558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47249247 PAW double counting = 5765.21699664 -5703.79061356 entropy T*S EENTRO = 0.02357740 eigenvalues EBANDS = -562.63948771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40555205 eV energy without entropy = -90.42912945 energy(sigma->0) = -90.41341118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1420677E-02 (-0.4279483E-04) number of electron 50.0000026 magnetization augmentation part 2.0497630 magnetization Broyden mixing: rms(total) = 0.28121E-02 rms(broyden)= 0.28097E-02 rms(prec ) = 0.39827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8556 5.8640 2.8193 2.5658 1.5755 1.0454 1.0454 1.3065 1.1518 1.1518 0.9691 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2815.02843853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45520885 PAW double counting = 5759.90962667 -5698.48039239 entropy T*S EENTRO = 0.02357968 eigenvalues EBANDS = -562.76031529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40697273 eV energy without entropy = -90.43055240 energy(sigma->0) = -90.41483262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.6983089E-03 (-0.1388071E-04) number of electron 50.0000026 magnetization augmentation part 2.0492006 magnetization Broyden mixing: rms(total) = 0.11453E-02 rms(broyden)= 0.11443E-02 rms(prec ) = 0.16382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8806 6.3120 2.9798 2.2982 2.2982 1.0556 1.0556 1.4326 1.1342 1.1342 1.1252 0.9425 0.7986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2815.12915516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45875324 PAW double counting = 5763.69194729 -5702.26451057 entropy T*S EENTRO = 0.02357621 eigenvalues EBANDS = -562.66204032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40767104 eV energy without entropy = -90.43124724 energy(sigma->0) = -90.41552977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2742031E-03 (-0.6476915E-05) number of electron 50.0000026 magnetization augmentation part 2.0490182 magnetization Broyden mixing: rms(total) = 0.12134E-02 rms(broyden)= 0.12129E-02 rms(prec ) = 0.16001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9356 6.9948 3.6752 2.5581 2.2220 1.4834 1.0480 1.0480 1.0604 1.0604 0.9304 0.9304 1.0763 1.0763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2815.08572060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45559516 PAW double counting = 5763.63477943 -5702.20725335 entropy T*S EENTRO = 0.02355511 eigenvalues EBANDS = -562.70265927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40794524 eV energy without entropy = -90.43150035 energy(sigma->0) = -90.41579694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9594315E-04 (-0.9976351E-06) number of electron 50.0000026 magnetization augmentation part 2.0490809 magnetization Broyden mixing: rms(total) = 0.61307E-03 rms(broyden)= 0.61299E-03 rms(prec ) = 0.84135E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9326 7.1944 3.8852 2.5311 2.2631 1.4658 1.0760 1.0760 1.2398 1.2398 1.1332 1.1332 1.0439 0.8875 0.8875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2815.07860540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45530064 PAW double counting = 5763.66529898 -5702.23756720 entropy T*S EENTRO = 0.02355305 eigenvalues EBANDS = -562.70977954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40804118 eV energy without entropy = -90.43159423 energy(sigma->0) = -90.41589220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.6947453E-04 (-0.2976228E-05) number of electron 50.0000026 magnetization augmentation part 2.0493194 magnetization Broyden mixing: rms(total) = 0.69170E-03 rms(broyden)= 0.69080E-03 rms(prec ) = 0.89083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9414 7.3697 4.2146 2.5801 2.5801 1.5205 1.5205 1.1178 1.1178 1.0765 1.0765 1.1226 1.1226 0.9489 0.9489 0.8042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2815.05354813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45405192 PAW double counting = 5762.92140545 -5701.49321723 entropy T*S EENTRO = 0.02355308 eigenvalues EBANDS = -562.73411403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40811066 eV energy without entropy = -90.43166374 energy(sigma->0) = -90.41596168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3462398E-04 (-0.6251003E-06) number of electron 50.0000026 magnetization augmentation part 2.0492631 magnetization Broyden mixing: rms(total) = 0.22719E-03 rms(broyden)= 0.22706E-03 rms(prec ) = 0.29772E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9428 7.5972 4.6772 2.7897 2.4466 1.9282 1.1686 1.1686 1.0708 1.0708 1.2207 1.1064 1.1064 1.0151 1.0151 0.8515 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2815.05900149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45451943 PAW double counting = 5763.37729106 -5701.94938804 entropy T*S EENTRO = 0.02355188 eigenvalues EBANDS = -562.72887640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40814528 eV energy without entropy = -90.43169716 energy(sigma->0) = -90.41599591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.8132996E-05 (-0.5633520E-06) number of electron 50.0000026 magnetization augmentation part 2.0492631 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.83860709 -Hartree energ DENC = -2815.06520690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45493508 PAW double counting = 5763.57974135 -5702.15192651 entropy T*S EENTRO = 0.02355282 eigenvalues EBANDS = -562.72300754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40815341 eV energy without entropy = -90.43170623 energy(sigma->0) = -90.41600435 -------------------------------------------------------------------------------------------------------- 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 -79.7118 2 -79.6386 3 -79.6495 4 -79.6674 5 -93.1065 6 -93.0809 7 -92.9744 8 -92.7189 9 -39.6514 10 -39.6292 11 -39.5961 12 -39.5875 13 -39.5308 14 -39.5721 15 -39.7002 16 -39.7247 17 -39.6586 18 -44.1148 E-fermi : -5.7676 XC(G=0): -2.6704 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2500 2.00000 2 -24.0239 2.00000 3 -23.6594 2.00000 4 -23.3493 2.00000 5 -14.1480 2.00000 6 -13.4131 2.00000 7 -12.6113 2.00000 8 -11.6579 2.00000 9 -10.4724 2.00000 10 -9.7779 2.00000 11 -9.4584 2.00000 12 -9.1331 2.00000 13 -8.9872 2.00000 14 -8.7311 2.00000 15 -8.3384 2.00000 16 -8.0968 2.00000 17 -7.9153 2.00000 18 -7.7017 2.00000 19 -7.2403 2.00000 20 -6.8197 2.00000 21 -6.7050 2.00000 22 -6.4573 2.00001 23 -6.4125 2.00005 24 -6.0736 2.05258 25 -5.9138 1.94038 26 -0.1198 0.00000 27 0.1736 0.00000 28 0.5922 0.00000 29 0.6709 0.00000 30 0.6964 0.00000 31 1.0941 0.00000 32 1.4961 0.00000 33 1.5801 0.00000 34 1.6524 0.00000 35 1.6905 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2505 2.00000 2 -24.0244 2.00000 3 -23.6599 2.00000 4 -23.3497 2.00000 5 -14.1483 2.00000 6 -13.4133 2.00000 7 -12.6117 2.00000 8 -11.6585 2.00000 9 -10.4714 2.00000 10 -9.7787 2.00000 11 -9.4606 2.00000 12 -9.1323 2.00000 13 -8.9873 2.00000 14 -8.7320 2.00000 15 -8.3391 2.00000 16 -8.0970 2.00000 17 -7.9161 2.00000 18 -7.7019 2.00000 19 -7.2414 2.00000 20 -6.8209 2.00000 21 -6.7062 2.00000 22 -6.4583 2.00001 23 -6.4154 2.00005 24 -6.0665 2.05578 25 -5.9214 1.96333 26 0.0020 0.00000 27 0.2705 0.00000 28 0.5258 0.00000 29 0.6328 0.00000 30 0.7625 0.00000 31 0.9409 0.00000 32 1.1926 0.00000 33 1.4943 0.00000 34 1.6693 0.00000 35 1.8102 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.315E+02 0.153E+03 0.584E+02 0.320E+02 -.165E+03 -.657E+02 -.573E+00 0.117E+02 0.728E+01 -.852E-04 -.719E-03 -.296E-03 -.223E+02 -.430E+02 0.125E+03 0.796E+01 0.396E+02 -.136E+03 0.144E+02 0.334E+01 0.112E+02 -.580E-03 -.698E-04 -.384E-03 0.447E+02 0.756E+02 -.144E+03 -.388E+02 -.812E+02 0.158E+03 -.591E+01 0.563E+01 -.136E+02 -.343E-03 -.121E-03 0.283E-03 0.810E+01 -.183E+03 -.221E+02 0.178E+02 0.205E+03 0.401E+02 -.257E+02 -.220E+02 -.175E+02 -.425E-03 0.181E-03 -.244E-03 0.933E+02 0.145E+03 0.281E+01 -.957E+02 -.148E+03 -.295E+01 0.236E+01 0.265E+01 0.609E-01 0.935E-04 0.266E-03 0.185E-03 -.155E+03 0.671E+02 0.276E+02 0.159E+03 -.679E+02 -.275E+02 -.374E+01 0.837E+00 -.944E-02 -.595E-03 0.390E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4081534142 eV energy without entropy= -90.4317062302 energy(sigma->0) = -90.41600435 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.985 0.004 4.222 2 1.234 2.976 0.005 4.215 3 1.234 2.980 0.005 4.219 4 1.245 2.951 0.011 4.206 5 0.670 0.959 0.314 1.942 6 0.669 0.960 0.313 1.942 7 0.674 0.958 0.299 1.932 8 0.688 0.981 0.205 1.874 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.76 1.16 26.09 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): 159.927 User time (sec): 159.023 System time (sec): 0.904 Elapsed time (sec): 160.133 Maximum memory used (kb): 888512. Average memory used (kb): N/A Minor page faults: 164016 Major page faults: 0 Voluntary context switches: 4041