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 2024.09.29 23:25:01 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 0.468 0.240 0.472- 5 1.64 6 1.64 2 0.552 0.475 0.368- 6 1.64 8 1.64 3 0.333 0.380 0.659- 5 1.64 7 1.65 4 0.269 0.644 0.619- 18 0.98 7 1.65 5 0.328 0.249 0.559- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.265 0.515 0.722- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.319 0.125 0.642- 5 1.49 10 0.213 0.260 0.465- 5 1.49 11 0.671 0.257 0.325- 6 1.48 12 0.683 0.356 0.551- 6 1.49 13 0.120 0.491 0.746- 7 1.49 14 0.341 0.545 0.847- 7 1.49 15 0.387 0.670 0.346- 8 1.49 16 0.619 0.703 0.274- 8 1.49 17 0.566 0.691 0.510- 8 1.50 18 0.348 0.702 0.620- 4 0.98 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) 0.467859210 0.240408670 0.472454100 0.551614250 0.475125960 0.368097680 0.332736260 0.379759680 0.658534230 0.269033230 0.643606630 0.619285390 0.328431560 0.248790580 0.559134100 0.598446660 0.331271980 0.430756600 0.264624540 0.515351560 0.722353980 0.529815430 0.637945510 0.374387720 0.319402650 0.125474020 0.641981730 0.213091340 0.260142590 0.465346090 0.671098500 0.256886840 0.324827200 0.682592760 0.356058790 0.551454740 0.120010840 0.490524350 0.746015000 0.340990530 0.545421480 0.846747970 0.387384550 0.670003030 0.345552750 0.618792910 0.702741480 0.274039320 0.566169090 0.690833520 0.510165610 0.347991840 0.702171280 0.619923780 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) 0.46785921 0.24040867 0.47245410 0.55161425 0.47512596 0.36809768 0.33273626 0.37975968 0.65853423 0.26903323 0.64360663 0.61928539 0.32843156 0.24879058 0.55913410 0.59844666 0.33127198 0.43075660 0.26462454 0.51535156 0.72235398 0.52981543 0.63794551 0.37438772 0.31940265 0.12547402 0.64198173 0.21309134 0.26014259 0.46534609 0.67109850 0.25688684 0.32482720 0.68259276 0.35605879 0.55145474 0.12001084 0.49052435 0.74601500 0.34099053 0.54542148 0.84674797 0.38738455 0.67000303 0.34555275 0.61879291 0.70274148 0.27403932 0.56616909 0.69083352 0.51016561 0.34799184 0.70217128 0.61992378 position of ions in cartesian coordinates (Angst): 4.67859210 2.40408670 4.72454100 5.51614250 4.75125960 3.68097680 3.32736260 3.79759680 6.58534230 2.69033230 6.43606630 6.19285390 3.28431560 2.48790580 5.59134100 5.98446660 3.31271980 4.30756600 2.64624540 5.15351560 7.22353980 5.29815430 6.37945510 3.74387720 3.19402650 1.25474020 6.41981730 2.13091340 2.60142590 4.65346090 6.71098500 2.56886840 3.24827200 6.82592760 3.56058790 5.51454740 1.20010840 4.90524350 7.46015000 3.40990530 5.45421480 8.46747970 3.87384550 6.70003030 3.45552750 6.18792910 7.02741480 2.74039320 5.66169090 6.90833520 5.10165610 3.47991840 7.02171280 6.19923780 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1344 Maximum index for augmentation-charges 4066 (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 : 624 total energy-change (2. order) : 0.3663938E+03 (-0.1429505E+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 = 875.86415106 -Hartree energ DENC = -2670.88556229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85659186 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00581395 eigenvalues EBANDS = -271.16042269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.39376198 eV energy without entropy = 366.39957593 energy(sigma->0) = 366.39569996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3629758E+03 (-0.3495342E+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 = 875.86415106 -Hartree energ DENC = -2670.88556229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85659186 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00226450 eigenvalues EBANDS = -634.14430067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41796245 eV energy without entropy = 3.41569795 energy(sigma->0) = 3.41720761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9916807E+02 (-0.9882741E+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 = 875.86415106 -Hartree energ DENC = -2670.88556229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85659186 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02034653 eigenvalues EBANDS = -733.33045432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.75010917 eV energy without entropy = -95.77045570 energy(sigma->0) = -95.75689135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4419500E+01 (-0.4410299E+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 = 875.86415106 -Hartree energ DENC = -2670.88556229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85659186 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02621668 eigenvalues EBANDS = -737.75582421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16960891 eV energy without entropy = -100.19582559 energy(sigma->0) = -100.17834781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8785970E-01 (-0.8780762E-01) number of electron 50.0000125 magnetization augmentation part 2.6684256 magnetization Broyden mixing: rms(total) = 0.22200E+01 rms(broyden)= 0.22190E+01 rms(prec ) = 0.27296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2670.88556229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85659186 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02578910 eigenvalues EBANDS = -737.84325632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25746861 eV energy without entropy = -100.28325770 energy(sigma->0) = -100.26606497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8586998E+01 (-0.3111828E+01) number of electron 50.0000107 magnetization augmentation part 2.1047724 magnetization Broyden mixing: rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01 rms(prec ) = 0.12998E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2773.67039521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60124874 PAW double counting = 3104.42324639 -3042.83226171 entropy T*S EENTRO = 0.01811629 eigenvalues EBANDS = -631.70972693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67047018 eV energy without entropy = -91.68858647 energy(sigma->0) = -91.67650895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8120586E+00 (-0.1812014E+00) number of electron 50.0000105 magnetization augmentation part 2.0195922 magnetization Broyden mixing: rms(total) = 0.48392E+00 rms(broyden)= 0.48385E+00 rms(prec ) = 0.59016E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2639 1.1348 1.3930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2799.59620893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67091838 PAW double counting = 4722.65689441 -4661.17261792 entropy T*S EENTRO = 0.01712811 eigenvalues EBANDS = -606.93382789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85841159 eV energy without entropy = -90.87553970 energy(sigma->0) = -90.86412096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3812670E+00 (-0.5608793E-01) number of electron 50.0000106 magnetization augmentation part 2.0423596 magnetization Broyden mixing: rms(total) = 0.16734E+00 rms(broyden)= 0.16732E+00 rms(prec ) = 0.22773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.2073 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2814.68500271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91587869 PAW double counting = 5442.54534351 -5381.06328145 entropy T*S EENTRO = 0.01673807 eigenvalues EBANDS = -592.70612293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47714457 eV energy without entropy = -90.49388265 energy(sigma->0) = -90.48272393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8452387E-01 (-0.1368440E-01) number of electron 50.0000106 magnetization augmentation part 2.0457573 magnetization Broyden mixing: rms(total) = 0.43051E-01 rms(broyden)= 0.43027E-01 rms(prec ) = 0.85293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5098 2.3612 1.1097 1.1097 1.4584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2830.67963958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94325526 PAW double counting = 5751.19904629 -5689.77162116 entropy T*S EENTRO = 0.01656736 eigenvalues EBANDS = -577.59953113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39262070 eV energy without entropy = -90.40918806 energy(sigma->0) = -90.39814316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5659155E-02 (-0.4483735E-02) number of electron 50.0000105 magnetization augmentation part 2.0348499 magnetization Broyden mixing: rms(total) = 0.31466E-01 rms(broyden)= 0.31453E-01 rms(prec ) = 0.53973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.2706 2.2706 0.8971 1.1097 1.1097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2839.24008912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30159658 PAW double counting = 5785.46582516 -5724.05236310 entropy T*S EENTRO = 0.01633324 eigenvalues EBANDS = -569.37756656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38696155 eV energy without entropy = -90.40329479 energy(sigma->0) = -90.39240596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3705786E-02 (-0.6587903E-03) number of electron 50.0000105 magnetization augmentation part 2.0365311 magnetization Broyden mixing: rms(total) = 0.15304E-01 rms(broyden)= 0.15302E-01 rms(prec ) = 0.33598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5392 2.6762 1.9722 1.0774 1.0774 1.2161 1.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2840.50852609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26926135 PAW double counting = 5736.90744168 -5675.46355721 entropy T*S EENTRO = 0.01619882 eigenvalues EBANDS = -568.11078814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39066734 eV energy without entropy = -90.40686615 energy(sigma->0) = -90.39606694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3439651E-02 (-0.6899649E-03) number of electron 50.0000105 magnetization augmentation part 2.0410773 magnetization Broyden mixing: rms(total) = 0.12322E-01 rms(broyden)= 0.12311E-01 rms(prec ) = 0.22827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 2.6600 2.5932 0.9537 1.1312 1.1312 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2842.81967854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33317905 PAW double counting = 5731.91451037 -5670.45645460 entropy T*S EENTRO = 0.01610337 eigenvalues EBANDS = -565.88106888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39410699 eV energy without entropy = -90.41021035 energy(sigma->0) = -90.39947478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.2919852E-02 (-0.1152847E-03) number of electron 50.0000105 magnetization augmentation part 2.0406730 magnetization Broyden mixing: rms(total) = 0.79228E-02 rms(broyden)= 0.79222E-02 rms(prec ) = 0.14835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6671 3.4728 2.5036 2.0467 0.9247 1.0858 1.0858 1.1088 1.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2843.73352884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31764433 PAW double counting = 5711.26472651 -5649.80272016 entropy T*S EENTRO = 0.01609349 eigenvalues EBANDS = -564.95854442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39702684 eV energy without entropy = -90.41312033 energy(sigma->0) = -90.40239134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2877843E-02 (-0.1673495E-03) number of electron 50.0000105 magnetization augmentation part 2.0388051 magnetization Broyden mixing: rms(total) = 0.59818E-02 rms(broyden)= 0.59777E-02 rms(prec ) = 0.94763E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7282 4.4002 2.5931 2.2593 1.1444 1.1444 1.0811 0.9129 1.0094 1.0094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.19433067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35468514 PAW double counting = 5723.90503178 -5662.44468357 entropy T*S EENTRO = 0.01605240 eigenvalues EBANDS = -563.53596201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39990468 eV energy without entropy = -90.41595708 energy(sigma->0) = -90.40525548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2273303E-02 (-0.4851650E-04) number of electron 50.0000105 magnetization augmentation part 2.0379126 magnetization Broyden mixing: rms(total) = 0.40768E-02 rms(broyden)= 0.40752E-02 rms(prec ) = 0.60593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7454 5.0812 2.6585 2.3233 1.0576 1.0576 1.3304 1.0835 1.0835 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.65769845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36410148 PAW double counting = 5727.06877882 -5665.61098827 entropy T*S EENTRO = 0.01600965 eigenvalues EBANDS = -563.08168348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40217798 eV energy without entropy = -90.41818764 energy(sigma->0) = -90.40751453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1069228E-02 (-0.4941544E-04) number of electron 50.0000105 magnetization augmentation part 2.0392768 magnetization Broyden mixing: rms(total) = 0.33685E-02 rms(broyden)= 0.33657E-02 rms(prec ) = 0.47639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8182 5.6905 2.9187 2.5959 1.6679 1.1155 1.1155 1.0416 1.0416 0.8812 0.9657 0.9657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.66884177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35667648 PAW double counting = 5723.97523373 -5662.51425752 entropy T*S EENTRO = 0.01599595 eigenvalues EBANDS = -563.06735634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40324721 eV energy without entropy = -90.41924316 energy(sigma->0) = -90.40857920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 729 total energy-change (2. order) :-0.9306578E-03 (-0.1718348E-04) number of electron 50.0000105 magnetization augmentation part 2.0395983 magnetization Broyden mixing: rms(total) = 0.20222E-02 rms(broyden)= 0.20215E-02 rms(prec ) = 0.26649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8173 6.3245 2.9920 2.4940 2.0006 0.9753 0.9753 1.1147 1.1147 0.9972 0.9972 0.9698 0.8522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.72942391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35463859 PAW double counting = 5724.69963602 -5663.23830613 entropy T*S EENTRO = 0.01600268 eigenvalues EBANDS = -563.00602739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40417787 eV energy without entropy = -90.42018055 energy(sigma->0) = -90.40951210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2103787E-03 (-0.5533261E-05) number of electron 50.0000105 magnetization augmentation part 2.0395878 magnetization Broyden mixing: rms(total) = 0.13388E-02 rms(broyden)= 0.13382E-02 rms(prec ) = 0.17909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8918 6.6961 3.4932 2.4970 2.2837 1.5016 1.1190 1.1190 1.0736 1.0736 0.9110 0.9110 0.9576 0.9576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.67216380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35081549 PAW double counting = 5724.02528272 -5662.56335969 entropy T*S EENTRO = 0.01600187 eigenvalues EBANDS = -563.06026710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40438825 eV energy without entropy = -90.42039012 energy(sigma->0) = -90.40972221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.2397227E-03 (-0.4435632E-05) number of electron 50.0000105 magnetization augmentation part 2.0391890 magnetization Broyden mixing: rms(total) = 0.45956E-03 rms(broyden)= 0.45864E-03 rms(prec ) = 0.67053E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9283 7.3539 3.9615 2.6473 2.3287 1.6501 0.9647 0.9647 1.1104 1.1104 1.0551 1.0551 1.0079 0.8932 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.69391115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35220146 PAW double counting = 5725.61094535 -5664.14958128 entropy T*S EENTRO = 0.01599770 eigenvalues EBANDS = -563.03958230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40462797 eV energy without entropy = -90.42062567 energy(sigma->0) = -90.40996054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6056222E-04 (-0.4920789E-06) number of electron 50.0000105 magnetization augmentation part 2.0391477 magnetization Broyden mixing: rms(total) = 0.38768E-03 rms(broyden)= 0.38761E-03 rms(prec ) = 0.51523E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9577 7.5421 4.2897 2.6529 2.3978 2.0193 0.9715 0.9715 1.1401 1.1401 1.1912 1.1912 1.0219 1.0219 0.9071 0.9071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.68033605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35181117 PAW double counting = 5725.76836917 -5664.30706108 entropy T*S EENTRO = 0.01599580 eigenvalues EBANDS = -563.05276979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40468853 eV energy without entropy = -90.42068433 energy(sigma->0) = -90.41002047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.4240717E-04 (-0.6757408E-06) number of electron 50.0000105 magnetization augmentation part 2.0391681 magnetization Broyden mixing: rms(total) = 0.15868E-03 rms(broyden)= 0.15852E-03 rms(prec ) = 0.20426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0031 7.7546 4.7198 2.7397 2.7397 2.1124 1.8212 0.9720 0.9720 1.1310 1.1310 1.1055 1.1055 0.9672 0.9672 0.9056 0.9056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.66985484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35152598 PAW double counting = 5725.35941677 -5663.89814595 entropy T*S EENTRO = 0.01599403 eigenvalues EBANDS = -563.06296919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40473094 eV energy without entropy = -90.42072497 energy(sigma->0) = -90.41006228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1347901E-04 (-0.2636232E-06) number of electron 50.0000105 magnetization augmentation part 2.0392158 magnetization Broyden mixing: rms(total) = 0.13799E-03 rms(broyden)= 0.13789E-03 rms(prec ) = 0.17847E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9720 7.8358 4.8970 2.7912 2.7912 1.9923 1.9923 0.9744 0.9744 1.1516 1.1516 1.1566 1.1566 0.9905 0.9905 0.9185 0.9185 0.8402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.66414682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35117093 PAW double counting = 5724.91036683 -5663.44907337 entropy T*S EENTRO = 0.01599346 eigenvalues EBANDS = -563.06835770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40474442 eV energy without entropy = -90.42073788 energy(sigma->0) = -90.41007557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1576664E-05 (-0.4586983E-07) number of electron 50.0000105 magnetization augmentation part 2.0392158 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.86415106 -Hartree energ DENC = -2845.66612427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35125673 PAW double counting = 5724.93526763 -5663.47399719 entropy T*S EENTRO = 0.01599332 eigenvalues EBANDS = -563.06644447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40474600 eV energy without entropy = -90.42073931 energy(sigma->0) = -90.41007710 -------------------------------------------------------------------------------------------------------- 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 -79.6578 2 -79.6964 3 -79.6596 4 -79.6638 5 -93.1286 6 -93.0936 7 -92.9773 8 -92.8096 9 -39.6691 10 -39.6468 11 -39.6393 12 -39.6205 13 -39.5977 14 -39.6198 15 -39.7224 16 -39.7195 17 -39.8343 18 -43.8342 E-fermi : -5.7794 XC(G=0): -2.6525 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2008 2.00000 2 -24.0049 2.00000 3 -23.6567 2.00000 4 -23.3270 2.00000 5 -14.0584 2.00000 6 -13.4359 2.00000 7 -12.5868 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0.170E+02 0.154E+02 0.304E+02 0.572E-04 0.484E-03 0.191E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67859 2.40409 4.72454 -0.007869 0.025834 0.014320 5.51614 4.75126 3.68098 -0.014300 0.027647 -0.014703 3.32736 3.79760 6.58534 -0.002579 -0.058980 -0.038550 2.69033 6.43607 6.19285 0.477306 0.528482 -0.090190 3.28432 2.48791 5.59134 -0.012621 0.070740 0.051404 5.98447 3.31272 4.30757 0.000312 0.011194 -0.004868 2.64625 5.15352 7.22354 -0.055257 -0.169879 0.152622 5.29815 6.37946 3.74388 0.062576 0.009426 -0.014842 3.19403 1.25474 6.41982 0.001925 0.014537 -0.010259 2.13091 2.60143 4.65346 0.024643 -0.008230 0.004945 6.71098 2.56887 3.24827 0.014814 -0.022093 0.023603 6.82593 3.56059 5.51455 -0.003349 -0.019584 -0.020263 1.20011 4.90524 7.46015 0.012817 -0.017033 0.021478 3.40991 5.45421 8.46748 -0.026696 -0.001423 0.001100 3.87385 6.70003 3.45553 0.009597 0.012935 -0.023710 6.18793 7.02741 2.74039 0.007674 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1.246 2.941 0.010 4.197 5 0.671 0.955 0.305 1.930 6 0.671 0.957 0.308 1.936 7 0.674 0.964 0.303 1.941 8 0.686 0.978 0.206 1.870 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 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.150 0.005 0.000 0.156 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 162.761 User time (sec): 161.549 System time (sec): 1.212 Elapsed time (sec): 163.036 Maximum memory used (kb): 892648. Average memory used (kb): N/A Minor page faults: 131093 Major page faults: 0 Voluntary context switches: 5529