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 09:31:36 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 0.469 0.252 0.488- 5 1.64 6 1.65 2 0.586 0.491 0.533- 6 1.65 8 1.66 3 0.252 0.353 0.632- 7 1.64 5 1.65 4 0.329 0.573 0.514- 7 1.65 8 1.77 5 0.324 0.224 0.559- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.608 0.340 0.473- 12 1.48 11 1.50 2 1.65 1 1.65 7 0.274 0.514 0.658- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.495 0.611 0.463- 16 1.46 17 1.52 2 1.66 4 1.77 9 0.342 0.124 0.666- 5 1.48 10 0.239 0.174 0.449- 5 1.48 11 0.638 0.353 0.326- 6 1.50 12 0.717 0.275 0.550- 6 1.48 13 0.146 0.568 0.714- 7 1.49 14 0.380 0.554 0.753- 7 1.49 15 0.403 0.786 0.493- 16 0.474 0.609 0.319- 8 1.46 17 0.596 0.724 0.473- 8 1.52 18 0.339 0.745 0.467- 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) 0.469183940 0.252047500 0.488352100 0.585886600 0.491349570 0.533281430 0.251804710 0.353482850 0.632161250 0.329458400 0.573189580 0.513812860 0.323663610 0.224452380 0.559358370 0.608425630 0.339898680 0.472995960 0.273711810 0.514060550 0.657857780 0.494503310 0.611108110 0.463013730 0.341509910 0.123847490 0.666490570 0.238577850 0.174458260 0.448640050 0.638323640 0.353449780 0.326473050 0.717418770 0.275294840 0.549567790 0.145889820 0.567773320 0.713715010 0.380203580 0.554286320 0.753444780 0.403292130 0.785973320 0.492773070 0.473553450 0.608532320 0.318560600 0.596007450 0.724208870 0.473173060 0.338671480 0.745104430 0.467386900 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) 0.46918394 0.25204750 0.48835210 0.58588660 0.49134957 0.53328143 0.25180471 0.35348285 0.63216125 0.32945840 0.57318958 0.51381286 0.32366361 0.22445238 0.55935837 0.60842563 0.33989868 0.47299596 0.27371181 0.51406055 0.65785778 0.49450331 0.61110811 0.46301373 0.34150991 0.12384749 0.66649057 0.23857785 0.17445826 0.44864005 0.63832364 0.35344978 0.32647305 0.71741877 0.27529484 0.54956779 0.14588982 0.56777332 0.71371501 0.38020358 0.55428632 0.75344478 0.40329213 0.78597332 0.49277307 0.47355345 0.60853232 0.31856060 0.59600745 0.72420887 0.47317306 0.33867148 0.74510443 0.46738690 position of ions in cartesian coordinates (Angst): 4.69183940 2.52047500 4.88352100 5.85886600 4.91349570 5.33281430 2.51804710 3.53482850 6.32161250 3.29458400 5.73189580 5.13812860 3.23663610 2.24452380 5.59358370 6.08425630 3.39898680 4.72995960 2.73711810 5.14060550 6.57857780 4.94503310 6.11108110 4.63013730 3.41509910 1.23847490 6.66490570 2.38577850 1.74458260 4.48640050 6.38323640 3.53449780 3.26473050 7.17418770 2.75294840 5.49567790 1.45889820 5.67773320 7.13715010 3.80203580 5.54286320 7.53444780 4.03292130 7.85973320 4.92773070 4.73553450 6.08532320 3.18560600 5.96007450 7.24208870 4.73173060 3.38671480 7.45104430 4.67386900 -------------------------------------------------------------------------------------------------------- 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 1350 Maximum index for augmentation-charges 4065 (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) : 0.3737187E+03 (-0.1431732E+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 = 1176.06168152 -Hartree energ DENC = -2969.56633544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62608965 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00684730 eigenvalues EBANDS = -266.13438198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.71871904 eV energy without entropy = 373.71187174 energy(sigma->0) = 373.71643661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3678058E+03 (-0.3554141E+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 = 1176.06168152 -Hartree energ DENC = -2969.56633544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62608965 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145424 eigenvalues EBANDS = -633.93474004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.91296792 eV energy without entropy = 5.91151368 energy(sigma->0) = 5.91248318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1005335E+03 (-0.1001091E+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 = 1176.06168152 -Hartree energ DENC = -2969.56633544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62608965 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02699814 eigenvalues EBANDS = -734.49380189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.62055003 eV energy without entropy = -94.64754817 energy(sigma->0) = -94.62954941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4611980E+01 (-0.4594766E+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 = 1176.06168152 -Hartree energ DENC = -2969.56633544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62608965 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02823348 eigenvalues EBANDS = -739.10701691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.23252971 eV energy without entropy = -99.26076319 energy(sigma->0) = -99.24194087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9326685E-01 (-0.9321904E-01) number of electron 49.9999980 magnetization augmentation part 2.6644457 magnetization Broyden mixing: rms(total) = 0.22201E+01 rms(broyden)= 0.22192E+01 rms(prec ) = 0.27226E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -2969.56633544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62608965 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02823224 eigenvalues EBANDS = -739.20028252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.32579656 eV energy without entropy = -99.35402881 energy(sigma->0) = -99.33520731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8386304E+01 (-0.2957567E+01) number of electron 49.9999978 magnetization augmentation part 2.0882032 magnetization Broyden mixing: rms(total) = 0.11598E+01 rms(broyden)= 0.11594E+01 rms(prec ) = 0.12923E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 1.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3069.91060432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.23166443 PAW double counting = 3097.48171488 -3035.79049475 entropy T*S EENTRO = 0.01438355 eigenvalues EBANDS = -635.66298862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93949212 eV energy without entropy = -90.95387567 energy(sigma->0) = -90.94428664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8208101E+00 (-0.1664555E+00) number of electron 49.9999978 magnetization augmentation part 2.0067628 magnetization Broyden mixing: rms(total) = 0.48046E+00 rms(broyden)= 0.48040E+00 rms(prec ) = 0.58668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.1116 1.4380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3095.28194554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.22504099 PAW double counting = 4699.33379621 -4637.71577091 entropy T*S EENTRO = 0.01448109 eigenvalues EBANDS = -611.39111656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11868200 eV energy without entropy = -90.13316310 energy(sigma->0) = -90.12350903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3812400E+00 (-0.5845408E-01) number of electron 49.9999979 magnetization augmentation part 2.0305817 magnetization Broyden mixing: rms(total) = 0.16058E+00 rms(broyden)= 0.16056E+00 rms(prec ) = 0.22293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 2.1753 1.1041 1.1041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3111.43424745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47536315 PAW double counting = 5439.34398201 -5377.71472665 entropy T*S EENTRO = 0.01408257 eigenvalues EBANDS = -596.11872835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.73744200 eV energy without entropy = -89.75152457 energy(sigma->0) = -89.74213619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8667869E-01 (-0.1228124E-01) number of electron 49.9999979 magnetization augmentation part 2.0301297 magnetization Broyden mixing: rms(total) = 0.43717E-01 rms(broyden)= 0.43696E-01 rms(prec ) = 0.88249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5161 2.3806 1.0791 1.0791 1.5259 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3127.83211681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45560966 PAW double counting = 5717.75556780 -5656.18013506 entropy T*S EENTRO = 0.01400358 eigenvalues EBANDS = -580.56052520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65076331 eV energy without entropy = -89.66476690 energy(sigma->0) = -89.65543117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1009222E-01 (-0.3855760E-02) number of electron 49.9999979 magnetization augmentation part 2.0209307 magnetization Broyden mixing: rms(total) = 0.30192E-01 rms(broyden)= 0.30182E-01 rms(prec ) = 0.56103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 2.4846 2.4846 0.9645 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3136.65102271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80090404 PAW double counting = 5736.57628937 -5675.01152563 entropy T*S EENTRO = 0.01397003 eigenvalues EBANDS = -572.06611891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64067110 eV energy without entropy = -89.65464113 energy(sigma->0) = -89.64532777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4200089E-02 (-0.1258249E-02) number of electron 49.9999979 magnetization augmentation part 2.0286049 magnetization Broyden mixing: rms(total) = 0.18198E-01 rms(broyden)= 0.18188E-01 rms(prec ) = 0.34078E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 2.6392 2.1869 1.0695 1.0695 1.1136 1.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3139.17211202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75710112 PAW double counting = 5651.57398513 -5589.96561307 entropy T*S EENTRO = 0.01391212 eigenvalues EBANDS = -569.54897719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64487119 eV energy without entropy = -89.65878331 energy(sigma->0) = -89.64950856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9858651E-03 (-0.3465795E-03) number of electron 49.9999979 magnetization augmentation part 2.0251957 magnetization Broyden mixing: rms(total) = 0.97854E-02 rms(broyden)= 0.97822E-02 rms(prec ) = 0.22916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6276 3.0108 2.5341 1.4698 0.9482 1.2383 1.0961 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3141.52055805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85753702 PAW double counting = 5678.14701975 -5616.54610684 entropy T*S EENTRO = 0.01393890 eigenvalues EBANDS = -567.29452056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64585705 eV energy without entropy = -89.65979595 energy(sigma->0) = -89.65050335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.4640147E-02 (-0.3073031E-03) number of electron 49.9999979 magnetization augmentation part 2.0255668 magnetization Broyden mixing: rms(total) = 0.86623E-02 rms(broyden)= 0.86573E-02 rms(prec ) = 0.14438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6470 3.2738 2.3534 2.3534 0.9397 1.1326 1.1326 0.9951 0.9951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3143.47018326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86226296 PAW double counting = 5665.79874910 -5604.18334209 entropy T*S EENTRO = 0.01398842 eigenvalues EBANDS = -565.36880504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65049720 eV energy without entropy = -89.66448562 energy(sigma->0) = -89.65516000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1937182E-02 (-0.5764897E-04) number of electron 49.9999979 magnetization augmentation part 2.0254697 magnetization Broyden mixing: rms(total) = 0.39258E-02 rms(broyden)= 0.39245E-02 rms(prec ) = 0.82936E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8022 4.8638 2.6363 2.1869 0.9295 1.1320 1.1524 1.1524 1.0830 1.0830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.26221730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88193282 PAW double counting = 5671.55284795 -5609.93938228 entropy T*S EENTRO = 0.01393309 eigenvalues EBANDS = -564.59638138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65243438 eV energy without entropy = -89.66636747 energy(sigma->0) = -89.65707874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3292133E-02 (-0.7788843E-04) number of electron 49.9999979 magnetization augmentation part 2.0244541 magnetization Broyden mixing: rms(total) = 0.37465E-02 rms(broyden)= 0.37432E-02 rms(prec ) = 0.58118E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8454 5.6302 2.7619 2.1878 1.7290 0.9335 0.9335 1.1029 1.1029 1.0360 1.0360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.86605699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88505056 PAW double counting = 5673.26340068 -5611.65232968 entropy T*S EENTRO = 0.01391544 eigenvalues EBANDS = -563.99653924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65572651 eV energy without entropy = -89.66964195 energy(sigma->0) = -89.66036499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1758725E-02 (-0.2376729E-04) number of electron 49.9999979 magnetization augmentation part 2.0248628 magnetization Broyden mixing: rms(total) = 0.12243E-02 rms(broyden)= 0.12232E-02 rms(prec ) = 0.24194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9269 6.3703 2.9065 2.5935 1.8071 1.0824 1.0824 1.1231 1.1231 1.2216 0.9276 0.9582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.90433043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87829930 PAW double counting = 5673.52371872 -5611.91185715 entropy T*S EENTRO = 0.01394898 eigenvalues EBANDS = -563.95409739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65748524 eV energy without entropy = -89.67143422 energy(sigma->0) = -89.66213490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9471904E-03 (-0.1714782E-04) number of electron 49.9999979 magnetization augmentation part 2.0249543 magnetization Broyden mixing: rms(total) = 0.20002E-02 rms(broyden)= 0.19991E-02 rms(prec ) = 0.26395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9627 7.0060 3.3669 2.5163 2.1180 1.4127 1.0421 1.0421 1.0943 1.0943 0.9155 0.9722 0.9722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.92075678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87709078 PAW double counting = 5674.20686489 -5612.59513824 entropy T*S EENTRO = 0.01394732 eigenvalues EBANDS = -563.93727313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65843243 eV energy without entropy = -89.67237975 energy(sigma->0) = -89.66308154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2795489E-03 (-0.2885315E-05) number of electron 49.9999979 magnetization augmentation part 2.0250701 magnetization Broyden mixing: rms(total) = 0.11039E-02 rms(broyden)= 0.11037E-02 rms(prec ) = 0.14564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9781 7.3397 3.7494 2.6349 2.0529 1.5726 1.0851 1.0851 0.9203 0.9203 1.1100 1.1100 1.0676 1.0676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.86860462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87370995 PAW double counting = 5672.78202015 -5611.16993656 entropy T*S EENTRO = 0.01393821 eigenvalues EBANDS = -563.98667182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65871198 eV energy without entropy = -89.67265018 energy(sigma->0) = -89.66335805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1272624E-03 (-0.3650198E-05) number of electron 49.9999979 magnetization augmentation part 2.0249291 magnetization Broyden mixing: rms(total) = 0.45299E-03 rms(broyden)= 0.45149E-03 rms(prec ) = 0.64287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0050 7.5646 4.2259 2.6603 2.3191 1.6722 1.1218 1.1218 1.1366 1.1366 1.1146 1.1146 0.9416 0.9700 0.9700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.87907444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87470709 PAW double counting = 5673.12670506 -5611.51478030 entropy T*S EENTRO = 0.01393723 eigenvalues EBANDS = -563.97716660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65883924 eV energy without entropy = -89.67277647 energy(sigma->0) = -89.66348498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.8294932E-04 (-0.7689703E-06) number of electron 49.9999979 magnetization augmentation part 2.0249147 magnetization Broyden mixing: rms(total) = 0.17883E-03 rms(broyden)= 0.17869E-03 rms(prec ) = 0.26766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0185 7.8408 4.5300 2.7725 2.5705 1.8698 1.0844 1.0844 1.3222 1.0652 1.0652 1.1215 1.1215 0.9407 0.9407 0.9489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.85177215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87354897 PAW double counting = 5672.65148936 -5611.03935503 entropy T*S EENTRO = 0.01394264 eigenvalues EBANDS = -564.00360871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65892219 eV energy without entropy = -89.67286483 energy(sigma->0) = -89.66356974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2452848E-04 (-0.2934456E-06) number of electron 49.9999979 magnetization augmentation part 2.0248974 magnetization Broyden mixing: rms(total) = 0.18149E-03 rms(broyden)= 0.18146E-03 rms(prec ) = 0.23735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0299 7.9149 4.7451 2.6986 2.6986 2.0587 1.6576 1.1612 1.1612 1.1823 1.1823 1.1192 1.1192 0.9791 0.9791 0.9106 0.9106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.85421817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87385517 PAW double counting = 5672.65266179 -5611.04055524 entropy T*S EENTRO = 0.01393950 eigenvalues EBANDS = -564.00146248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65894672 eV energy without entropy = -89.67288621 energy(sigma->0) = -89.66359322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1202584E-04 (-0.2257523E-06) number of electron 49.9999979 magnetization augmentation part 2.0248826 magnetization Broyden mixing: rms(total) = 0.25287E-03 rms(broyden)= 0.25282E-03 rms(prec ) = 0.31898E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0195 7.9838 4.9441 3.0749 2.6855 2.2882 1.8331 1.1198 1.1198 1.1656 1.1656 1.1141 1.1141 1.0335 1.0335 0.8813 0.8871 0.8871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.85933661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87415008 PAW double counting = 5672.67784638 -5611.06580727 entropy T*S EENTRO = 0.01393522 eigenvalues EBANDS = -563.99657926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65895874 eV energy without entropy = -89.67289396 energy(sigma->0) = -89.66360381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1622147E-05 (-0.7086953E-07) number of electron 49.9999979 magnetization augmentation part 2.0248826 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.06168152 -Hartree energ DENC = -3144.85717561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87399965 PAW double counting = 5672.59249940 -5610.98041131 entropy T*S EENTRO = 0.01393758 eigenvalues EBANDS = -563.99864279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.65896037 eV energy without entropy = -89.67289795 energy(sigma->0) = -89.66360623 -------------------------------------------------------------------------------------------------------- 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 -79.6744 2 -79.7017 3 -79.7050 4 -79.3950 5 -93.0711 6 -93.1546 7 -93.0658 8 -93.4702 9 -39.5645 10 -39.5670 11 -39.6457 12 -39.8195 13 -39.7864 14 -39.5377 15 -41.0402 16 -39.7817 17 -39.6523 18 -41.3458 E-fermi : -5.6035 XC(G=0): -2.5538 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2728 2.00000 2 -23.8286 2.00000 3 -23.5775 2.00000 4 -23.0619 2.00000 5 -14.1216 2.00000 6 -13.1714 2.00000 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0.616E+01 0.818E+01 0.692E+01 -.554E-03 -.410E-03 -.438E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69184 2.52048 4.88352 0.322909 0.297754 0.096995 5.85887 4.91350 5.33281 -0.125318 -0.043477 -0.236731 2.51805 3.53483 6.32161 0.121361 -0.124724 0.204117 3.29458 5.73190 5.13813 1.140109 -0.183188 0.063222 3.23664 2.24452 5.59358 -0.032124 -0.275833 -0.079861 6.08426 3.39899 4.72996 -0.309419 -0.351422 -0.194788 2.73712 5.14061 6.57858 0.335909 0.043383 -0.042899 4.94503 6.11108 4.63014 -0.633790 -0.213047 0.255130 3.41510 1.23847 6.66491 0.037884 -0.152432 0.072765 2.38578 1.74458 4.48640 -0.191844 0.029066 0.047671 6.38324 3.53450 3.26473 0.001272 -0.153707 0.193154 7.17419 2.75295 5.49568 0.060177 -0.039232 0.029658 1.45890 5.67773 7.13715 -0.009956 0.019635 -0.463944 3.80204 5.54286 7.53445 0.079907 -0.349248 0.317817 4.03292 7.85973 4.92773 -0.932504 0.528640 -0.642595 4.73553 6.08532 3.18561 -0.036740 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1.249 2.924 0.006 4.179 5 0.673 0.956 0.308 1.936 6 0.675 0.955 0.301 1.931 7 0.673 0.963 0.302 1.937 8 0.668 0.907 0.268 1.843 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.151 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.155 0.001 0.000 0.156 16 0.155 0.001 0.000 0.156 17 0.147 0.001 0.000 0.148 18 0.144 0.002 0.000 0.145 -------------------------------------------------- tot 9.17 15.60 1.20 25.98 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): 160.875 User time (sec): 160.015 System time (sec): 0.860 Elapsed time (sec): 161.024 Maximum memory used (kb): 892796. Average memory used (kb): N/A Minor page faults: 179888 Major page faults: 0 Voluntary context switches: 2720