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 09:59:38 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 0.466 0.267 0.489- 6 1.63 5 1.64 2 0.589 0.496 0.548- 6 1.65 8 1.66 3 0.237 0.352 0.629- 7 1.66 5 1.67 4 0.334 0.574 0.526- 7 1.64 8 1.74 5 0.321 0.229 0.555- 9 1.48 10 1.49 1 1.64 3 1.67 6 0.607 0.348 0.476- 12 1.48 11 1.48 1 1.63 2 1.65 7 0.269 0.512 0.663- 14 1.47 13 1.49 4 1.64 3 1.66 8 0.496 0.611 0.473- 16 1.48 17 1.52 2 1.66 4 1.74 9 0.344 0.133 0.665- 5 1.48 10 0.240 0.171 0.444- 5 1.49 11 0.634 0.375 0.333- 6 1.48 12 0.716 0.274 0.545- 6 1.48 13 0.145 0.575 0.716- 7 1.49 14 0.377 0.535 0.761- 7 1.47 15 0.412 0.771 0.470- 16 0.475 0.595 0.327- 8 1.48 17 0.600 0.722 0.469- 8 1.52 18 0.347 0.733 0.442- 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) 0.466189980 0.266650520 0.488799210 0.589423480 0.495622490 0.547511220 0.236772460 0.352181790 0.629318170 0.334029020 0.574028310 0.525962750 0.321227820 0.229171290 0.554801490 0.607378710 0.347967960 0.476481140 0.269060450 0.511711510 0.663255580 0.495938370 0.610878890 0.472661220 0.344088920 0.132860870 0.664851470 0.240453980 0.171304460 0.444382000 0.633881150 0.374772650 0.333212750 0.716120940 0.274298220 0.544861180 0.144990850 0.575447100 0.715747900 0.376778040 0.534689050 0.761078690 0.412201380 0.771263630 0.469769710 0.474503480 0.594977570 0.327413330 0.599610290 0.722163670 0.468756770 0.347436810 0.732528270 0.442193860 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) 0.46618998 0.26665052 0.48879921 0.58942348 0.49562249 0.54751122 0.23677246 0.35218179 0.62931817 0.33402902 0.57402831 0.52596275 0.32122782 0.22917129 0.55480149 0.60737871 0.34796796 0.47648114 0.26906045 0.51171151 0.66325558 0.49593837 0.61087889 0.47266122 0.34408892 0.13286087 0.66485147 0.24045398 0.17130446 0.44438200 0.63388115 0.37477265 0.33321275 0.71612094 0.27429822 0.54486118 0.14499085 0.57544710 0.71574790 0.37677804 0.53468905 0.76107869 0.41220138 0.77126363 0.46976971 0.47450348 0.59497757 0.32741333 0.59961029 0.72216367 0.46875677 0.34743681 0.73252827 0.44219386 position of ions in cartesian coordinates (Angst): 4.66189980 2.66650520 4.88799210 5.89423480 4.95622490 5.47511220 2.36772460 3.52181790 6.29318170 3.34029020 5.74028310 5.25962750 3.21227820 2.29171290 5.54801490 6.07378710 3.47967960 4.76481140 2.69060450 5.11711510 6.63255580 4.95938370 6.10878890 4.72661220 3.44088920 1.32860870 6.64851470 2.40453980 1.71304460 4.44382000 6.33881150 3.74772650 3.33212750 7.16120940 2.74298220 5.44861180 1.44990850 5.75447100 7.15747900 3.76778040 5.34689050 7.61078690 4.12201380 7.71263630 4.69769710 4.74503480 5.94977570 3.27413330 5.99610290 7.22163670 4.68756770 3.47436810 7.32528270 4.42193860 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1343 Maximum index for augmentation-charges 4063 (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) : 0.3757466E+03 (-0.1433296E+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 = 1200.77560669 -Hartree energ DENC = -2991.64258877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87060270 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00109690 eigenvalues EBANDS = -266.98288722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.74664830 eV energy without entropy = 375.74555140 energy(sigma->0) = 375.74628266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3703497E+03 (-0.3578309E+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 = 1200.77560669 -Hartree energ DENC = -2991.64258877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87060270 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144949 eigenvalues EBANDS = -637.33289828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.39698983 eV energy without entropy = 5.39554034 energy(sigma->0) = 5.39650666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9966122E+02 (-0.9925567E+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 = 1200.77560669 -Hartree energ DENC = -2991.64258877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87060270 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02742670 eigenvalues EBANDS = -737.02009417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.26422885 eV energy without entropy = -94.29165555 energy(sigma->0) = -94.27337108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4782943E+01 (-0.4763578E+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 = 1200.77560669 -Hartree energ DENC = -2991.64258877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87060270 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02384490 eigenvalues EBANDS = -741.79945562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.04717210 eV energy without entropy = -99.07101700 energy(sigma->0) = -99.05512040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9697941E-01 (-0.9692716E-01) number of electron 49.9999907 magnetization augmentation part 2.6637449 magnetization Broyden mixing: rms(total) = 0.22272E+01 rms(broyden)= 0.22263E+01 rms(prec ) = 0.27297E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -2991.64258877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.87060270 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02386094 eigenvalues EBANDS = -741.89645106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.14415150 eV energy without entropy = -99.16801244 energy(sigma->0) = -99.15210515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8403413E+01 (-0.2971283E+01) number of electron 49.9999920 magnetization augmentation part 2.0890513 magnetization Broyden mixing: rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01 rms(prec ) = 0.12973E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1799 1.1799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3092.73135124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.46250230 PAW double counting = 3114.59041257 -3052.90812776 entropy T*S EENTRO = 0.01563606 eigenvalues EBANDS = -637.58056879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74073898 eV energy without entropy = -90.75637504 energy(sigma->0) = -90.74595100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8426120E+00 (-0.1669580E+00) number of electron 49.9999921 magnetization augmentation part 2.0084879 magnetization Broyden mixing: rms(total) = 0.48209E+00 rms(broyden)= 0.48202E+00 rms(prec ) = 0.58993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2834 1.1103 1.4565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3118.80810799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.45971032 PAW double counting = 4741.90072667 -4680.29617685 entropy T*S EENTRO = 0.01706697 eigenvalues EBANDS = -612.58210397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.89812696 eV energy without entropy = -89.91519393 energy(sigma->0) = -89.90381595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3952528E+00 (-0.5924072E-01) number of electron 49.9999921 magnetization augmentation part 2.0318789 magnetization Broyden mixing: rms(total) = 0.15847E+00 rms(broyden)= 0.15846E+00 rms(prec ) = 0.22252E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 2.1805 1.1069 1.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3135.66767309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.72612250 PAW double counting = 5512.74377188 -5451.13026053 entropy T*S EENTRO = 0.01851209 eigenvalues EBANDS = -596.60410494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50287420 eV energy without entropy = -89.52138629 energy(sigma->0) = -89.50904490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8886108E-01 (-0.1254980E-01) number of electron 49.9999922 magnetization augmentation part 2.0321126 magnetization Broyden mixing: rms(total) = 0.43990E-01 rms(broyden)= 0.43970E-01 rms(prec ) = 0.90205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 2.3625 1.0833 1.0833 1.5246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3152.21488638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69691673 PAW double counting = 5794.92371923 -5733.36220803 entropy T*S EENTRO = 0.01854382 eigenvalues EBANDS = -580.88685638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.41401312 eV energy without entropy = -89.43255695 energy(sigma->0) = -89.42019440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1065175E-01 (-0.3965246E-02) number of electron 49.9999922 magnetization augmentation part 2.0227244 magnetization Broyden mixing: rms(total) = 0.30297E-01 rms(broyden)= 0.30286E-01 rms(prec ) = 0.56910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.5098 2.5098 0.9548 1.1495 1.1495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3161.26028557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04493627 PAW double counting = 5811.76499867 -5750.21417485 entropy T*S EENTRO = 0.01844567 eigenvalues EBANDS = -572.16803946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.40336138 eV energy without entropy = -89.42180705 energy(sigma->0) = -89.40950993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3618453E-02 (-0.1104480E-02) number of electron 49.9999922 magnetization augmentation part 2.0293457 magnetization Broyden mixing: rms(total) = 0.16459E-01 rms(broyden)= 0.16450E-01 rms(prec ) = 0.32793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5549 2.6726 2.1776 1.0169 1.1826 1.1397 1.1397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3164.06946240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01609158 PAW double counting = 5728.97219717 -5667.37862828 entropy T*S EENTRO = 0.01899559 eigenvalues EBANDS = -569.37693137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.40697983 eV energy without entropy = -89.42597542 energy(sigma->0) = -89.41331169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1595517E-02 (-0.2925843E-03) number of electron 49.9999922 magnetization augmentation part 2.0264938 magnetization Broyden mixing: rms(total) = 0.93415E-02 rms(broyden)= 0.93389E-02 rms(prec ) = 0.22194E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6553 3.1076 2.4502 1.8128 1.1155 1.1155 0.9274 1.0577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3166.50238627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11135190 PAW double counting = 5752.44880088 -5690.86073303 entropy T*S EENTRO = 0.01894581 eigenvalues EBANDS = -567.03531252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.40857535 eV energy without entropy = -89.42752116 energy(sigma->0) = -89.41489062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.4654002E-02 (-0.2669643E-03) number of electron 49.9999922 magnetization augmentation part 2.0273252 magnetization Broyden mixing: rms(total) = 0.81458E-02 rms(broyden)= 0.81417E-02 rms(prec ) = 0.13930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6507 3.3462 2.3318 2.3318 0.9404 1.1380 1.1380 0.9895 0.9895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3168.33794161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11340715 PAW double counting = 5739.79801006 -5678.19719325 entropy T*S EENTRO = 0.01894470 eigenvalues EBANDS = -565.21921429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.41322935 eV energy without entropy = -89.43217405 energy(sigma->0) = -89.41954425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.2200206E-02 (-0.5812803E-04) number of electron 49.9999922 magnetization augmentation part 2.0268582 magnetization Broyden mixing: rms(total) = 0.34187E-02 rms(broyden)= 0.34169E-02 rms(prec ) = 0.80038E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7682 4.6581 2.6262 2.2034 0.9124 1.0371 1.1446 1.1446 1.0938 1.0938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.03537298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12772722 PAW double counting = 5743.73406912 -5682.13506468 entropy T*S EENTRO = 0.01907006 eigenvalues EBANDS = -564.53661618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.41542955 eV energy without entropy = -89.43449961 energy(sigma->0) = -89.42178624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3238797E-02 (-0.6024712E-04) number of electron 49.9999922 magnetization augmentation part 2.0263454 magnetization Broyden mixing: rms(total) = 0.33963E-02 rms(broyden)= 0.33934E-02 rms(prec ) = 0.56058E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8404 5.6745 2.7310 2.2485 1.6667 1.1073 1.1073 0.9222 0.9222 1.0120 1.0120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.53967090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12690812 PAW double counting = 5744.75716375 -5683.15911962 entropy T*S EENTRO = 0.01911234 eigenvalues EBANDS = -564.03381994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.41866835 eV energy without entropy = -89.43778069 energy(sigma->0) = -89.42503913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1813309E-02 (-0.1772743E-04) number of electron 49.9999922 magnetization augmentation part 2.0262257 magnetization Broyden mixing: rms(total) = 0.17863E-02 rms(broyden)= 0.17858E-02 rms(prec ) = 0.29973E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9666 6.5773 3.0546 2.4843 2.0336 1.0801 1.0801 1.1439 1.1439 1.1238 0.9459 0.9655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.66005950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12522815 PAW double counting = 5747.60250653 -5686.00484281 entropy T*S EENTRO = 0.01904996 eigenvalues EBANDS = -563.91312186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42048166 eV energy without entropy = -89.43953162 energy(sigma->0) = -89.42683165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1195881E-02 (-0.2832414E-04) number of electron 49.9999922 magnetization augmentation part 2.0268118 magnetization Broyden mixing: rms(total) = 0.22054E-02 rms(broyden)= 0.22037E-02 rms(prec ) = 0.28961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9947 7.0354 3.5397 2.5760 2.0904 1.4934 1.0682 1.0682 1.1134 1.1134 0.9664 0.9664 0.9061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.59143745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11805455 PAW double counting = 5746.31644647 -5684.71764639 entropy T*S EENTRO = 0.01902126 eigenvalues EBANDS = -563.97687387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42167754 eV energy without entropy = -89.44069880 energy(sigma->0) = -89.42801796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2306818E-03 (-0.4235156E-05) number of electron 49.9999922 magnetization augmentation part 2.0266226 magnetization Broyden mixing: rms(total) = 0.83312E-03 rms(broyden)= 0.83271E-03 rms(prec ) = 0.11109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9781 7.2647 3.8478 2.6095 2.1331 1.5752 1.0996 1.0996 1.0983 1.0983 1.0456 1.0456 0.9336 0.8643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.59725908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11860936 PAW double counting = 5746.41658033 -5684.81821857 entropy T*S EENTRO = 0.01906641 eigenvalues EBANDS = -563.97144456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42190822 eV energy without entropy = -89.44097463 energy(sigma->0) = -89.42826369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.9826663E-04 (-0.2785389E-05) number of electron 49.9999922 magnetization augmentation part 2.0266090 magnetization Broyden mixing: rms(total) = 0.35930E-03 rms(broyden)= 0.35804E-03 rms(prec ) = 0.54047E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9992 7.5132 4.2726 2.6587 2.2462 1.8650 1.0897 1.0897 1.0774 1.0774 1.1354 1.1354 0.9363 0.9456 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.58729295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11815422 PAW double counting = 5746.23277006 -5684.63422108 entropy T*S EENTRO = 0.01906897 eigenvalues EBANDS = -563.98124360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42200649 eV energy without entropy = -89.44107546 energy(sigma->0) = -89.42836281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7864738E-04 (-0.6227283E-06) number of electron 49.9999922 magnetization augmentation part 2.0265459 magnetization Broyden mixing: rms(total) = 0.27261E-03 rms(broyden)= 0.27252E-03 rms(prec ) = 0.38242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0230 7.8738 4.4811 2.6645 2.6645 1.8621 1.4548 1.1036 1.1036 1.1329 1.1329 1.0586 1.0586 0.9372 0.9372 0.8796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.57770423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11806690 PAW double counting = 5746.07134101 -5684.47292013 entropy T*S EENTRO = 0.01905827 eigenvalues EBANDS = -563.99068484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42208514 eV energy without entropy = -89.44114340 energy(sigma->0) = -89.42843789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.3331296E-04 (-0.3875812E-06) number of electron 49.9999922 magnetization augmentation part 2.0265229 magnetization Broyden mixing: rms(total) = 0.16803E-03 rms(broyden)= 0.16799E-03 rms(prec ) = 0.22649E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0255 7.8891 4.7781 2.7963 2.7260 1.8521 1.8521 1.1148 1.1148 1.1197 1.1197 1.1258 1.1258 0.9977 0.9977 0.9308 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.57136716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11783745 PAW double counting = 5745.97058168 -5684.37208216 entropy T*S EENTRO = 0.01905273 eigenvalues EBANDS = -563.99689888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42211845 eV energy without entropy = -89.44117118 energy(sigma->0) = -89.42846936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.1175597E-04 (-0.2105523E-06) number of electron 49.9999922 magnetization augmentation part 2.0265543 magnetization Broyden mixing: rms(total) = 0.81871E-04 rms(broyden)= 0.81708E-04 rms(prec ) = 0.11322E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0161 7.9389 4.9726 2.9037 2.9037 2.0661 1.9805 1.1284 1.1284 1.1102 1.1102 1.1474 1.1474 1.0536 1.0536 0.9633 0.8332 0.8332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.56843416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11761262 PAW double counting = 5745.91703318 -5684.31842208 entropy T*S EENTRO = 0.01905461 eigenvalues EBANDS = -563.99973227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42213020 eV energy without entropy = -89.44118482 energy(sigma->0) = -89.42848174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2463274E-05 (-0.6054763E-07) number of electron 49.9999922 magnetization augmentation part 2.0265543 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.77560669 -Hartree energ DENC = -3169.57104600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11771870 PAW double counting = 5745.93384875 -5684.33524518 entropy T*S EENTRO = 0.01905822 eigenvalues EBANDS = -563.99722503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42213267 eV energy without entropy = -89.44119088 energy(sigma->0) = -89.42848541 -------------------------------------------------------------------------------------------------------- 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 -79.7740 2 -79.5188 3 -79.5874 4 -79.4382 5 -93.1186 6 -93.0522 7 -93.0334 8 -93.3535 9 -39.5189 10 -39.6851 11 -39.6324 12 -39.7887 13 -39.8737 14 -39.5573 15 -41.7116 16 -39.4722 17 -39.6586 18 -41.8305 E-fermi : -5.6045 XC(G=0): -2.5427 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2697 2.00000 2 -23.6957 2.00000 3 -23.6490 2.00000 4 -23.0648 2.00000 5 -14.2414 2.00000 6 -13.5334 2.00000 7 -12.6564 2.00000 8 -11.4429 2.00000 9 -10.6048 2.00000 10 -10.1183 2.00000 11 -9.7832 2.00000 12 -9.4007 2.00000 13 -9.0641 2.00000 14 -8.6471 2.00000 15 -8.4771 2.00000 16 -8.1969 2.00000 17 -7.9210 2.00000 18 -7.7323 2.00000 19 -7.3226 2.00000 20 -7.0324 2.00000 21 -6.6728 2.00000 22 -6.4345 2.00000 23 -6.2996 2.00001 24 -5.9622 2.02977 25 -5.7602 1.96879 26 -0.2866 -0.00000 27 0.0672 0.00000 28 0.4357 0.00000 29 0.5218 0.00000 30 0.7860 0.00000 31 1.0289 0.00000 32 1.3586 0.00000 33 1.5843 0.00000 34 1.6892 0.00000 35 1.8472 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2702 2.00000 2 -23.6961 2.00000 3 -23.6495 2.00000 4 -23.0653 2.00000 5 -14.2416 2.00000 6 -13.5337 2.00000 7 -12.6568 2.00000 8 -11.4431 2.00000 9 -10.6050 2.00000 10 -10.1186 2.00000 11 -9.7837 2.00000 12 -9.3992 2.00000 13 -9.0690 2.00000 14 -8.6487 2.00000 15 -8.4775 2.00000 16 -8.1941 2.00000 17 -7.9221 2.00000 18 -7.7331 2.00000 19 -7.3228 2.00000 20 -7.0333 2.00000 21 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0.653E+01 0.646E+01 0.463E+01 0.233E-03 0.540E-03 0.652E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66190 2.66651 4.88799 -0.174356 -0.062745 -0.003818 5.89423 4.95622 5.47511 -0.044277 -0.131686 -0.041193 2.36772 3.52182 6.29318 0.367976 0.160360 -0.107580 3.34029 5.74028 5.25963 0.775496 -0.033922 0.239894 3.21228 2.29171 5.54801 -0.330139 -0.066426 0.421764 6.07379 3.47968 4.76481 0.097218 0.009593 0.078332 2.69060 5.11712 6.63256 0.268906 -0.548989 -0.069644 4.95938 6.10879 4.72661 -0.324909 -0.480941 -0.448432 3.44089 1.32861 6.64851 0.057895 -0.246014 0.026207 2.40454 1.71304 4.44382 -0.119728 0.087714 0.027709 6.33881 3.74773 3.33213 0.098606 -0.234514 -0.169807 7.16121 2.74298 5.44861 0.041254 -0.053880 0.034491 1.44991 5.75447 7.15748 -0.054717 -0.027116 -0.379376 3.76778 5.34689 7.61079 0.121685 -0.281841 0.529651 4.12201 7.71264 4.69770 -0.921585 0.932958 -0.750591 4.74503 5.94978 3.27413 0.081113 -0.334299 -0.245346 5.99610 7.22164 4.68757 -0.598995 0.098509 0.771700 3.47437 7.32528 4.42194 0.658558 1.213240 0.086040 ----------------------------------------------------------------------------------- total drift: -0.001792 -0.010365 0.014429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.4221326678 eV energy without entropy= -89.4411908844 energy(sigma->0) = -89.42848541 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.985 0.004 4.223 2 1.249 2.946 0.007 4.202 3 1.241 2.946 0.006 4.193 4 1.247 2.940 0.006 4.193 5 0.672 0.950 0.301 1.923 6 0.678 0.969 0.311 1.959 7 0.674 0.964 0.300 1.938 8 0.663 0.921 0.289 1.872 9 0.154 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.155 0.001 0.000 0.155 15 0.158 0.001 0.000 0.159 16 0.154 0.001 0.000 0.155 17 0.147 0.001 0.000 0.148 18 0.144 0.002 0.000 0.145 -------------------------------------------------- tot 9.18 15.63 1.22 26.03 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 158.643 User time (sec): 157.863 System time (sec): 0.780 Elapsed time (sec): 158.745 Maximum memory used (kb): 893836. Average memory used (kb): N/A Minor page faults: 151726 Major page faults: 0 Voluntary context switches: 3155