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 00:43:16 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 0.467 0.235 0.484- 5 1.64 6 1.65 2 0.526 0.479 0.387- 6 1.64 8 1.65 3 0.326 0.367 0.674- 7 1.64 5 1.64 4 0.318 0.615 0.587- 18 0.96 7 1.66 5 0.330 0.237 0.573- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.588 0.335 0.434- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.271 0.516 0.711- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.533 0.644 0.384- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.329 0.114 0.658- 5 1.49 10 0.213 0.239 0.480- 5 1.49 11 0.655 0.271 0.318- 6 1.48 12 0.683 0.354 0.548- 6 1.49 13 0.122 0.514 0.723- 7 1.49 14 0.335 0.558 0.838- 7 1.49 15 0.398 0.702 0.362- 8 1.49 16 0.620 0.687 0.269- 8 1.50 17 0.594 0.696 0.511- 8 1.50 18 0.302 0.710 0.590- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467267220 0.235166980 0.483791020 0.526194930 0.479322290 0.386715370 0.325847530 0.366696510 0.673695950 0.318044340 0.614916410 0.586513930 0.329629840 0.236597740 0.573411750 0.587960520 0.335374260 0.434122000 0.270789670 0.516271660 0.711108150 0.533345750 0.644145340 0.384049870 0.328818220 0.114058050 0.657984580 0.213238580 0.238952220 0.480368640 0.655005010 0.270935330 0.318397500 0.682592100 0.354254250 0.547681680 0.122208910 0.514076590 0.722637040 0.335447450 0.558033100 0.838261960 0.398219030 0.701691440 0.362019120 0.619886260 0.686615570 0.269120690 0.593591100 0.695662580 0.511434950 0.301999660 0.709747630 0.589743800 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) 0.46726722 0.23516698 0.48379102 0.52619493 0.47932229 0.38671537 0.32584753 0.36669651 0.67369595 0.31804434 0.61491641 0.58651393 0.32962984 0.23659774 0.57341175 0.58796052 0.33537426 0.43412200 0.27078967 0.51627166 0.71110815 0.53334575 0.64414534 0.38404987 0.32881822 0.11405805 0.65798458 0.21323858 0.23895222 0.48036864 0.65500501 0.27093533 0.31839750 0.68259210 0.35425425 0.54768168 0.12220891 0.51407659 0.72263704 0.33544745 0.55803310 0.83826196 0.39821903 0.70169144 0.36201912 0.61988626 0.68661557 0.26912069 0.59359110 0.69566258 0.51143495 0.30199966 0.70974763 0.58974380 position of ions in cartesian coordinates (Angst): 4.67267220 2.35166980 4.83791020 5.26194930 4.79322290 3.86715370 3.25847530 3.66696510 6.73695950 3.18044340 6.14916410 5.86513930 3.29629840 2.36597740 5.73411750 5.87960520 3.35374260 4.34122000 2.70789670 5.16271660 7.11108150 5.33345750 6.44145340 3.84049870 3.28818220 1.14058050 6.57984580 2.13238580 2.38952220 4.80368640 6.55005010 2.70935330 3.18397500 6.82592100 3.54254250 5.47681680 1.22208910 5.14076590 7.22637040 3.35447450 5.58033100 8.38261960 3.98219030 7.01691440 3.62019120 6.19886260 6.86615570 2.69120690 5.93591100 6.95662580 5.11434950 3.01999660 7.09747630 5.89743800 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1336 Maximum index for augmentation-charges 4067 (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) : 0.3671781E+03 (-0.1432098E+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 = 968.67553650 -Hartree energ DENC = -2762.46814365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98181184 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00558929 eigenvalues EBANDS = -271.73030618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.17812722 eV energy without entropy = 367.18371651 energy(sigma->0) = 367.17999031 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3639346E+03 (-0.3506354E+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 = 968.67553650 -Hartree energ DENC = -2762.46814365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98181184 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145006 eigenvalues EBANDS = -635.67191434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24355840 eV energy without entropy = 3.24210834 energy(sigma->0) = 3.24307504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9881443E+02 (-0.9849612E+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 = 968.67553650 -Hartree energ DENC = -2762.46814365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98181184 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02355232 eigenvalues EBANDS = -734.50845002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57087502 eV energy without entropy = -95.59442734 energy(sigma->0) = -95.57872579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4575057E+01 (-0.4565458E+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 = 968.67553650 -Hartree energ DENC = -2762.46814365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98181184 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03051273 eigenvalues EBANDS = -739.09046790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14593248 eV energy without entropy = -100.17644521 energy(sigma->0) = -100.15610339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8926245E-01 (-0.8922596E-01) number of electron 49.9999850 magnetization augmentation part 2.6741894 magnetization Broyden mixing: rms(total) = 0.22210E+01 rms(broyden)= 0.22198E+01 rms(prec ) = 0.27319E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2762.46814365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.98181184 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02999867 eigenvalues EBANDS = -739.17921628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23519493 eV energy without entropy = -100.26519359 energy(sigma->0) = -100.24519448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8587872E+01 (-0.3068479E+01) number of electron 49.9999878 magnetization augmentation part 2.1151097 magnetization Broyden mixing: rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01 rms(prec ) = 0.12985E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1751 1.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2865.59629499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68136651 PAW double counting = 3102.28655849 -3040.70118621 entropy T*S EENTRO = 0.02636550 eigenvalues EBANDS = -632.65482004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64732305 eV energy without entropy = -91.67368855 energy(sigma->0) = -91.65611155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8418474E+00 (-0.1828466E+00) number of electron 49.9999881 magnetization augmentation part 2.0273126 magnetization Broyden mixing: rms(total) = 0.48208E+00 rms(broyden)= 0.48201E+00 rms(prec ) = 0.59177E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2687 1.1418 1.3957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2892.61823272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79270699 PAW double counting = 4723.24351692 -4661.77858038 entropy T*S EENTRO = 0.02598535 eigenvalues EBANDS = -606.78155950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80547565 eV energy without entropy = -90.83146100 energy(sigma->0) = -90.81413743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4022213E+00 (-0.5626088E-01) number of electron 49.9999879 magnetization augmentation part 2.0499600 magnetization Broyden mixing: rms(total) = 0.16607E+00 rms(broyden)= 0.16606E+00 rms(prec ) = 0.23202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.1904 1.1024 1.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2908.12350388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.04036665 PAW double counting = 5437.41735905 -5375.95748667 entropy T*S EENTRO = 0.02561334 eigenvalues EBANDS = -592.11629050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40325431 eV energy without entropy = -90.42886766 energy(sigma->0) = -90.41179210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.9555350E-01 (-0.1358811E-01) number of electron 49.9999879 magnetization augmentation part 2.0538292 magnetization Broyden mixing: rms(total) = 0.44262E-01 rms(broyden)= 0.44237E-01 rms(prec ) = 0.91900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4583 2.3251 1.1362 1.1362 1.2359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2924.30692327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05545190 PAW double counting = 5734.83130214 -5673.42487702 entropy T*S EENTRO = 0.02468949 eigenvalues EBANDS = -576.79803175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30770081 eV energy without entropy = -90.33239030 energy(sigma->0) = -90.31593064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8071054E-02 (-0.4336984E-02) number of electron 49.9999880 magnetization augmentation part 2.0440268 magnetization Broyden mixing: rms(total) = 0.33167E-01 rms(broyden)= 0.33151E-01 rms(prec ) = 0.61224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4835 2.1448 2.1448 0.8973 1.1152 1.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2932.27578394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38719643 PAW double counting = 5765.23563330 -5703.84303469 entropy T*S EENTRO = 0.02461971 eigenvalues EBANDS = -569.13894827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29962976 eV energy without entropy = -90.32424947 energy(sigma->0) = -90.30783633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3307220E-02 (-0.6912190E-03) number of electron 49.9999880 magnetization augmentation part 2.0469665 magnetization Broyden mixing: rms(total) = 0.11378E-01 rms(broyden)= 0.11372E-01 rms(prec ) = 0.35094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 2.6670 2.2966 0.9878 0.9878 1.1181 1.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2934.48989830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38051585 PAW double counting = 5719.31294787 -5657.88692104 entropy T*S EENTRO = 0.02552161 eigenvalues EBANDS = -566.95579067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30293698 eV energy without entropy = -90.32845859 energy(sigma->0) = -90.31144418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2315082E-02 (-0.3967749E-03) number of electron 49.9999880 magnetization augmentation part 2.0478184 magnetization Broyden mixing: rms(total) = 0.11373E-01 rms(broyden)= 0.11371E-01 rms(prec ) = 0.23992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6025 2.9327 2.6861 1.2223 1.2223 0.9679 1.0932 1.0932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2937.60484520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47012982 PAW double counting = 5716.71997061 -5655.28351220 entropy T*S EENTRO = 0.02535101 eigenvalues EBANDS = -563.94303380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30525206 eV energy without entropy = -90.33060307 energy(sigma->0) = -90.31370240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.5026021E-02 (-0.2571412E-03) number of electron 49.9999880 magnetization augmentation part 2.0472361 magnetization Broyden mixing: rms(total) = 0.86955E-02 rms(broyden)= 0.86909E-02 rms(prec ) = 0.14563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6718 3.6558 2.5545 2.1175 0.8982 1.0728 1.0728 1.0014 1.0014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2939.39627867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47496540 PAW double counting = 5699.96869780 -5638.52399800 entropy T*S EENTRO = 0.02481188 eigenvalues EBANDS = -562.16916418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31027808 eV energy without entropy = -90.33508996 energy(sigma->0) = -90.31854871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2724881E-02 (-0.6721630E-04) number of electron 49.9999880 magnetization augmentation part 2.0464889 magnetization Broyden mixing: rms(total) = 0.55908E-02 rms(broyden)= 0.55900E-02 rms(prec ) = 0.91450E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7625 4.5553 2.5900 2.3207 1.1880 1.1880 0.9249 1.0349 1.0305 1.0305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.34762435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50323864 PAW double counting = 5710.63338040 -5649.18920518 entropy T*S EENTRO = 0.02496581 eigenvalues EBANDS = -561.24844597 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31300296 eV energy without entropy = -90.33796877 energy(sigma->0) = -90.32132490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2769042E-02 (-0.9750212E-04) number of electron 49.9999880 magnetization augmentation part 2.0466384 magnetization Broyden mixing: rms(total) = 0.35744E-02 rms(broyden)= 0.35693E-02 rms(prec ) = 0.56801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8071 5.3732 2.5940 2.3168 1.3929 0.9597 1.0068 1.1690 1.1690 1.0450 1.0450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.68974248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50263845 PAW double counting = 5707.69731824 -5646.25340998 entropy T*S EENTRO = 0.02517847 eigenvalues EBANDS = -560.90844241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31577201 eV energy without entropy = -90.34095048 energy(sigma->0) = -90.32416483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1269677E-02 (-0.1682254E-04) number of electron 49.9999880 magnetization augmentation part 2.0469327 magnetization Broyden mixing: rms(total) = 0.15503E-02 rms(broyden)= 0.15499E-02 rms(prec ) = 0.28860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9256 6.0568 3.1802 2.5350 1.9403 1.0455 1.0455 1.1766 1.1766 0.9245 1.0501 1.0501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.65082812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49476494 PAW double counting = 5708.35548856 -5646.91104128 entropy T*S EENTRO = 0.02511319 eigenvalues EBANDS = -560.94122667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31704168 eV energy without entropy = -90.34215488 energy(sigma->0) = -90.32541275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9526727E-03 (-0.1492353E-04) number of electron 49.9999880 magnetization augmentation part 2.0469097 magnetization Broyden mixing: rms(total) = 0.94518E-03 rms(broyden)= 0.94408E-03 rms(prec ) = 0.14648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8864 6.3724 3.1310 2.4380 2.1502 1.0364 1.0364 1.1517 1.1517 1.2285 0.9989 0.9989 0.9430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.69761695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49174828 PAW double counting = 5709.06243895 -5647.61832953 entropy T*S EENTRO = 0.02513004 eigenvalues EBANDS = -560.89205285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31799436 eV energy without entropy = -90.34312440 energy(sigma->0) = -90.32637104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2516699E-03 (-0.1893611E-05) number of electron 49.9999880 magnetization augmentation part 2.0468288 magnetization Broyden mixing: rms(total) = 0.43827E-03 rms(broyden)= 0.43810E-03 rms(prec ) = 0.77673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9968 7.2072 3.7762 2.4654 2.4654 1.5237 1.0469 1.0469 1.1719 1.1719 1.2122 0.9520 0.9590 0.9590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.67920004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49057426 PAW double counting = 5708.70318451 -5647.25914063 entropy T*S EENTRO = 0.02511046 eigenvalues EBANDS = -560.90946229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31824603 eV energy without entropy = -90.34335649 energy(sigma->0) = -90.32661618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 479 total energy-change (2. order) :-0.1557728E-03 (-0.2002996E-05) number of electron 49.9999880 magnetization augmentation part 2.0468216 magnetization Broyden mixing: rms(total) = 0.44639E-03 rms(broyden)= 0.44615E-03 rms(prec ) = 0.62557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9074 7.2164 3.8442 2.4681 2.3746 1.0288 1.0288 1.3504 1.1809 1.1809 1.1689 0.9360 0.9360 0.9945 0.9945 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.66505586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48978494 PAW double counting = 5708.66022260 -5647.21604692 entropy T*S EENTRO = 0.02511324 eigenvalues EBANDS = -560.92310749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31840180 eV energy without entropy = -90.34351504 energy(sigma->0) = -90.32677288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2176819E-04 (-0.2663283E-06) number of electron 49.9999880 magnetization augmentation part 2.0468204 magnetization Broyden mixing: rms(total) = 0.26260E-03 rms(broyden)= 0.26254E-03 rms(prec ) = 0.39755E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0320 7.7079 4.4805 2.6155 2.6155 2.0721 1.0562 1.0562 1.2757 1.2757 1.1791 1.1791 1.0631 0.9975 0.9975 0.9089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.67018959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49028556 PAW double counting = 5708.79230310 -5647.34818250 entropy T*S EENTRO = 0.02512527 eigenvalues EBANDS = -560.91845311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31842357 eV energy without entropy = -90.34354883 energy(sigma->0) = -90.32679866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.5616898E-04 (-0.1027946E-05) number of electron 49.9999880 magnetization augmentation part 2.0468401 magnetization Broyden mixing: rms(total) = 0.28937E-03 rms(broyden)= 0.28915E-03 rms(prec ) = 0.37557E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9692 7.7766 4.5480 2.7976 2.3926 2.0695 1.4911 1.1629 1.1629 1.0317 0.9363 0.9843 0.9843 1.0383 1.0383 1.0463 1.0463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.66367297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49030540 PAW double counting = 5708.69798763 -5647.25386558 entropy T*S EENTRO = 0.02512535 eigenvalues EBANDS = -560.92504726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31847974 eV energy without entropy = -90.34360508 energy(sigma->0) = -90.32685485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.4545944E-05 (-0.1674185E-06) number of electron 49.9999880 magnetization augmentation part 2.0468401 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 968.67553650 -Hartree energ DENC = -2940.66512933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49039051 PAW double counting = 5708.70564525 -5647.26151745 entropy T*S EENTRO = 0.02511830 eigenvalues EBANDS = -560.92367926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31848428 eV energy without entropy = -90.34360259 energy(sigma->0) = -90.32685705 -------------------------------------------------------------------------------------------------------- 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 -79.6493 2 -79.5451 3 -79.7104 4 -79.6749 5 -93.1498 6 -93.0375 7 -93.0174 8 -92.5678 9 -39.7143 10 -39.6803 11 -39.6084 12 -39.5919 13 -39.5289 14 -39.5392 15 -39.5209 16 -39.3547 17 -39.5013 18 -44.1664 E-fermi : -5.7004 XC(G=0): -2.6384 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2902 2.00000 2 -23.9854 2.00000 3 -23.6256 2.00000 4 -23.3030 2.00000 5 -14.0575 2.00000 6 -13.3844 2.00000 7 -12.5262 2.00000 8 -11.4854 2.00000 9 -10.4308 2.00000 10 -9.9872 2.00000 11 -9.4164 2.00000 12 -9.3068 2.00000 13 -8.8734 2.00000 14 -8.6974 2.00000 15 -8.3775 2.00000 16 -8.1612 2.00000 17 -7.8261 2.00000 18 -7.3041 2.00000 19 -7.2202 2.00000 20 -7.0546 2.00000 21 -6.7974 2.00000 22 -6.2713 2.00041 23 -6.2321 2.00111 24 -5.9904 2.05962 25 -5.8436 1.93076 26 -0.0095 0.00000 27 0.2097 0.00000 28 0.4323 0.00000 29 0.6371 0.00000 30 0.8870 0.00000 31 1.2497 0.00000 32 1.3752 0.00000 33 1.4713 0.00000 34 1.5980 0.00000 35 1.7233 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2907 2.00000 2 -23.9859 2.00000 3 -23.6260 2.00000 4 -23.3036 2.00000 5 -14.0578 2.00000 6 -13.3847 2.00000 7 -12.5266 2.00000 8 -11.4860 2.00000 9 -10.4296 2.00000 10 -9.9882 2.00000 11 -9.4184 2.00000 12 -9.3071 2.00000 13 -8.8728 2.00000 14 -8.6974 2.00000 15 -8.3779 2.00000 16 -8.1618 2.00000 17 -7.8268 2.00000 18 -7.3049 2.00000 19 -7.2215 2.00000 20 -7.0569 2.00000 21 -6.7985 2.00000 22 -6.2711 2.00041 23 -6.2326 2.00109 24 -5.9869 2.06107 25 -5.8497 1.95006 26 0.1258 0.00000 27 0.2518 0.00000 28 0.4375 0.00000 29 0.6407 0.00000 30 0.7862 0.00000 31 0.9878 0.00000 32 1.3533 0.00000 33 1.4060 0.00000 34 1.6398 0.00000 35 1.8157 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-1220.16922 91.69872 135.49792 1115.51812 n-local 16.39510 15.99194 16.07098 -0.35738 -0.25787 0.30982 augment 8.15716 5.53274 8.19524 0.29111 0.10254 0.51852 Kinetic 763.81720 705.91499 766.41088 4.61643 2.05463 12.69396 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7981270 -2.8909569 -2.8868057 0.0164397 -0.0116278 -0.4886057 in kB -4.4830956 -4.6318257 -4.6251746 0.0263394 -0.0186298 -0.7828329 external PRESSURE = -4.5800320 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.452E+02 0.193E+03 0.605E+02 0.487E+02 -.212E+03 -.684E+02 -.356E+01 0.194E+02 0.789E+01 0.424E-03 -.187E-03 -.102E-03 -.381E+02 -.394E+02 0.135E+03 0.243E+02 0.357E+02 -.144E+03 0.138E+02 0.360E+01 0.897E+01 0.366E-03 -.289E-04 -.627E-04 0.373E+02 0.670E+02 -.159E+03 -.269E+02 -.715E+02 0.171E+03 -.105E+02 0.432E+01 -.126E+02 -.304E-04 -.282E-03 -.214E-03 0.492E+02 -.132E+03 0.285E+02 -.337E+02 0.110E+03 -.539E+02 -.155E+02 0.210E+02 0.254E+02 0.464E-03 0.325E-03 -.315E-03 0.112E+03 0.141E+03 -.891E+01 -.115E+03 -.143E+03 0.841E+01 0.253E+01 0.232E+01 0.541E+00 -.613E-03 -.517E-03 0.120E-03 -.168E+03 0.606E+02 0.362E+02 0.171E+03 -.611E+02 -.362E+02 -.376E+01 0.519E+00 -.919E-01 0.645E-03 0.834E-03 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2.36598 5.73412 0.001331 0.033997 0.037051 5.87961 3.35374 4.34122 -0.020172 0.047911 -0.018174 2.70790 5.16272 7.11108 -0.001511 0.062139 -0.006481 5.33346 6.44145 3.84050 0.150446 0.086472 -0.023885 3.28818 1.14058 6.57985 0.012694 0.012453 -0.021934 2.13239 2.38952 4.80369 -0.024575 0.022868 0.026860 6.55005 2.70935 3.18398 -0.014763 -0.044743 -0.025385 6.82592 3.54254 5.47682 0.028727 0.064074 0.011010 1.22209 5.14077 7.22637 -0.005601 -0.003388 0.019628 3.35447 5.58033 8.38262 -0.024169 -0.014286 0.056132 3.98219 7.01691 3.62019 0.014074 0.019319 -0.081876 6.19886 6.86616 2.69121 0.014546 -0.059671 0.076051 5.93591 6.95663 5.11435 -0.051105 -0.008312 -0.120254 3.02000 7.09748 5.89744 -0.111316 0.331119 0.067733 ----------------------------------------------------------------------------------- total drift: 0.019804 -0.023356 0.018800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3184842810 eV energy without entropy= -90.3436025854 energy(sigma->0) = -90.32685705 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.213 2 1.232 2.977 0.005 4.214 3 1.233 2.980 0.005 4.218 4 1.243 2.958 0.010 4.211 5 0.671 0.955 0.306 1.932 6 0.671 0.959 0.309 1.938 7 0.673 0.961 0.301 1.936 8 0.686 0.970 0.203 1.858 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.842 User time (sec): 158.978 System time (sec): 0.864 Elapsed time (sec): 159.988 Maximum memory used (kb): 887264. Average memory used (kb): N/A Minor page faults: 174599 Major page faults: 0 Voluntary context switches: 2367