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 08:30:00 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 0.471 0.261 0.490- 6 1.63 5 1.64 2 0.589 0.503 0.520- 6 1.65 8 1.65 3 0.258 0.365 0.622- 5 1.63 7 1.65 4 0.170 0.602 0.527- 18 0.97 7 1.65 5 0.325 0.231 0.558- 10 1.49 9 1.50 3 1.63 1 1.64 6 0.609 0.346 0.472- 12 1.48 11 1.49 1 1.63 2 1.65 7 0.236 0.525 0.657- 13 1.48 14 1.50 3 1.65 4 1.65 8 0.577 0.655 0.457- 17 1.49 16 1.50 15 1.50 2 1.65 9 0.340 0.131 0.669- 5 1.50 10 0.238 0.181 0.448- 5 1.49 11 0.648 0.342 0.329- 6 1.49 12 0.715 0.287 0.558- 6 1.48 13 0.136 0.535 0.766- 7 1.48 14 0.365 0.588 0.699- 7 1.50 15 0.523 0.750 0.559- 8 1.50 16 0.480 0.651 0.343- 8 1.50 17 0.709 0.707 0.413- 8 1.49 18 0.222 0.611 0.445- 4 0.97 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) 0.470803130 0.261461860 0.489855560 0.589350060 0.502823380 0.519544160 0.258146100 0.365473090 0.622427640 0.170307600 0.602105110 0.526939940 0.324592680 0.230849790 0.558231120 0.609257250 0.346241200 0.472384350 0.235597730 0.524932450 0.657267030 0.577180780 0.654647400 0.456757040 0.340104200 0.131040720 0.668925780 0.237839340 0.181135740 0.447611430 0.647504740 0.341961490 0.328745030 0.715093970 0.286893370 0.557558750 0.135699600 0.535457390 0.766374550 0.365051940 0.587836200 0.698875420 0.522634120 0.750253110 0.558583960 0.479852720 0.651130170 0.343155040 0.709248710 0.707325970 0.412690360 0.221821400 0.610949670 0.445131050 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) 0.47080313 0.26146186 0.48985556 0.58935006 0.50282338 0.51954416 0.25814610 0.36547309 0.62242764 0.17030760 0.60210511 0.52693994 0.32459268 0.23084979 0.55823112 0.60925725 0.34624120 0.47238435 0.23559773 0.52493245 0.65726703 0.57718078 0.65464740 0.45675704 0.34010420 0.13104072 0.66892578 0.23783934 0.18113574 0.44761143 0.64750474 0.34196149 0.32874503 0.71509397 0.28689337 0.55755875 0.13569960 0.53545739 0.76637455 0.36505194 0.58783620 0.69887542 0.52263412 0.75025311 0.55858396 0.47985272 0.65113017 0.34315504 0.70924871 0.70732597 0.41269036 0.22182140 0.61094967 0.44513105 position of ions in cartesian coordinates (Angst): 4.70803130 2.61461860 4.89855560 5.89350060 5.02823380 5.19544160 2.58146100 3.65473090 6.22427640 1.70307600 6.02105110 5.26939940 3.24592680 2.30849790 5.58231120 6.09257250 3.46241200 4.72384350 2.35597730 5.24932450 6.57267030 5.77180780 6.54647400 4.56757040 3.40104200 1.31040720 6.68925780 2.37839340 1.81135740 4.47611430 6.47504740 3.41961490 3.28745030 7.15093970 2.86893370 5.57558750 1.35699600 5.35457390 7.66374550 3.65051940 5.87836200 6.98875420 5.22634120 7.50253110 5.58583960 4.79852720 6.51130170 3.43155040 7.09248710 7.07325970 4.12690360 2.21821400 6.10949670 4.45131050 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4061 (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) : 0.3678754E+03 (-0.1430604E+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 = 902.18373845 -Hartree energ DENC = -2696.62087089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87834133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00411799 eigenvalues EBANDS = -270.29477097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.87537391 eV energy without entropy = 367.87125592 energy(sigma->0) = 367.87400125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3640882E+03 (-0.3501650E+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 = 902.18373845 -Hartree energ DENC = -2696.62087089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87834133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147437 eigenvalues EBANDS = -634.38027880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.78722246 eV energy without entropy = 3.78574809 energy(sigma->0) = 3.78673100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9931852E+02 (-0.9897719E+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 = 902.18373845 -Hartree energ DENC = -2696.62087089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87834133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01960390 eigenvalues EBANDS = -733.71692987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.53129908 eV energy without entropy = -95.55090298 energy(sigma->0) = -95.53783371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4637317E+01 (-0.4627261E+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 = 902.18373845 -Hartree energ DENC = -2696.62087089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87834133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02447965 eigenvalues EBANDS = -738.35912242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16861588 eV energy without entropy = -100.19309553 energy(sigma->0) = -100.17677577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9035562E-01 (-0.9031342E-01) number of electron 50.0000215 magnetization augmentation part 2.6760667 magnetization Broyden mixing: rms(total) = 0.22228E+01 rms(broyden)= 0.22217E+01 rms(prec ) = 0.27330E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2696.62087089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87834133 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02419779 eigenvalues EBANDS = -738.44919618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25897150 eV energy without entropy = -100.28316929 energy(sigma->0) = -100.26703743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8639780E+01 (-0.3103732E+01) number of electron 50.0000183 magnetization augmentation part 2.1120188 magnetization Broyden mixing: rms(total) = 0.11700E+01 rms(broyden)= 0.11697E+01 rms(prec ) = 0.13036E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2799.37422850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63977991 PAW double counting = 3106.26462807 -3044.68153363 entropy T*S EENTRO = 0.02706262 eigenvalues EBANDS = -632.31378933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.61919121 eV energy without entropy = -91.64625383 energy(sigma->0) = -91.62821208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8232355E+00 (-0.1772740E+00) number of electron 50.0000178 magnetization augmentation part 2.0268352 magnetization Broyden mixing: rms(total) = 0.48199E+00 rms(broyden)= 0.48193E+00 rms(prec ) = 0.58782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 1.1348 1.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2825.34763802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72294265 PAW double counting = 4727.37199188 -4665.89589529 entropy T*S EENTRO = 0.02680473 eigenvalues EBANDS = -607.49305131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79595572 eV energy without entropy = -90.82276045 energy(sigma->0) = -90.80489063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3762548E+00 (-0.5370040E-01) number of electron 50.0000179 magnetization augmentation part 2.0479563 magnetization Broyden mixing: rms(total) = 0.16792E+00 rms(broyden)= 0.16790E+00 rms(prec ) = 0.22964E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.1993 1.1026 1.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2840.45146623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96242462 PAW double counting = 5446.30981598 -5384.84214629 entropy T*S EENTRO = 0.02671954 eigenvalues EBANDS = -593.24393816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41970088 eV energy without entropy = -90.44642043 energy(sigma->0) = -90.42860740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8758310E-01 (-0.1310405E-01) number of electron 50.0000179 magnetization augmentation part 2.0517548 magnetization Broyden mixing: rms(total) = 0.44353E-01 rms(broyden)= 0.44323E-01 rms(prec ) = 0.87608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4914 2.3516 1.1168 1.1168 1.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2856.23840030 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97360206 PAW double counting = 5751.26963235 -5689.85926671 entropy T*S EENTRO = 0.02497231 eigenvalues EBANDS = -578.32154715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33211779 eV energy without entropy = -90.35709010 energy(sigma->0) = -90.34044189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7092558E-02 (-0.3571050E-02) number of electron 50.0000178 magnetization augmentation part 2.0425562 magnetization Broyden mixing: rms(total) = 0.30828E-01 rms(broyden)= 0.30809E-01 rms(prec ) = 0.57912E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4569 2.1342 2.1342 1.0854 1.0854 0.8452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2863.72985126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28945508 PAW double counting = 5783.90144261 -5722.50495444 entropy T*S EENTRO = 0.02620415 eigenvalues EBANDS = -571.12621102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32502523 eV energy without entropy = -90.35122938 energy(sigma->0) = -90.33375995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1934613E-02 (-0.5167239E-03) number of electron 50.0000178 magnetization augmentation part 2.0421860 magnetization Broyden mixing: rms(total) = 0.18133E-01 rms(broyden)= 0.18129E-01 rms(prec ) = 0.39787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 2.3063 2.3063 1.1675 1.1675 0.9015 0.9015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2865.80215634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31273604 PAW double counting = 5753.49781743 -5692.08183119 entropy T*S EENTRO = 0.02528405 eigenvalues EBANDS = -569.09769948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32695984 eV energy without entropy = -90.35224389 energy(sigma->0) = -90.33538786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3447510E-02 (-0.8298207E-03) number of electron 50.0000179 magnetization augmentation part 2.0487994 magnetization Broyden mixing: rms(total) = 0.14053E-01 rms(broyden)= 0.14038E-01 rms(prec ) = 0.27795E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4584 2.6428 2.5060 0.9195 1.0643 1.0643 1.0059 1.0059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2867.62548287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32775262 PAW double counting = 5728.36757081 -5666.92843022 entropy T*S EENTRO = 0.02484146 eigenvalues EBANDS = -567.31554879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33040735 eV energy without entropy = -90.35524882 energy(sigma->0) = -90.33868784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2045837E-02 (-0.1934476E-03) number of electron 50.0000179 magnetization augmentation part 2.0466032 magnetization Broyden mixing: rms(total) = 0.83917E-02 rms(broyden)= 0.83878E-02 rms(prec ) = 0.17881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 3.0799 2.4821 1.6968 0.9510 1.0143 1.0143 1.0047 1.0047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2869.55755000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37790546 PAW double counting = 5726.58388338 -5665.14663910 entropy T*S EENTRO = 0.02523831 eigenvalues EBANDS = -565.43418088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33245319 eV energy without entropy = -90.35769150 energy(sigma->0) = -90.34086596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.4270799E-02 (-0.1836800E-03) number of electron 50.0000179 magnetization augmentation part 2.0447634 magnetization Broyden mixing: rms(total) = 0.52089E-02 rms(broyden)= 0.52026E-02 rms(prec ) = 0.10147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6613 4.3034 2.6376 2.1033 1.0832 1.0832 0.9903 0.9609 0.8949 0.8949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.15822342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40473092 PAW double counting = 5733.58533842 -5672.14556042 entropy T*S EENTRO = 0.02496283 eigenvalues EBANDS = -563.86686196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33672399 eV energy without entropy = -90.36168682 energy(sigma->0) = -90.34504493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.2450716E-02 (-0.3105824E-04) number of electron 50.0000179 magnetization augmentation part 2.0447859 magnetization Broyden mixing: rms(total) = 0.45861E-02 rms(broyden)= 0.45840E-02 rms(prec ) = 0.72013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6802 4.7462 2.4792 2.4792 1.1734 1.1734 1.0229 1.0229 0.9808 0.8618 0.8618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.59083582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39929792 PAW double counting = 5730.07794915 -5668.63740206 entropy T*S EENTRO = 0.02517200 eigenvalues EBANDS = -563.43224553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33917471 eV energy without entropy = -90.36434670 energy(sigma->0) = -90.34756537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1939585E-02 (-0.4275845E-04) number of electron 50.0000179 magnetization augmentation part 2.0452702 magnetization Broyden mixing: rms(total) = 0.22258E-02 rms(broyden)= 0.22225E-02 rms(prec ) = 0.39658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7524 5.7569 2.7605 2.2550 1.6677 1.0157 1.0157 1.0898 1.0898 0.9400 0.8428 0.8428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.82593133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40120724 PAW double counting = 5730.67521404 -5669.23474969 entropy T*S EENTRO = 0.02500412 eigenvalues EBANDS = -563.20074831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34111429 eV energy without entropy = -90.36611841 energy(sigma->0) = -90.34944900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1020006E-02 (-0.1576872E-04) number of electron 50.0000179 magnetization augmentation part 2.0457467 magnetization Broyden mixing: rms(total) = 0.22756E-02 rms(broyden)= 0.22750E-02 rms(prec ) = 0.32566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7676 6.3241 2.8943 2.4214 1.8410 0.9889 0.9889 1.0825 1.0825 0.9445 0.9445 0.8491 0.8491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.72237133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38923233 PAW double counting = 5727.24535286 -5665.80358778 entropy T*S EENTRO = 0.02505814 eigenvalues EBANDS = -563.29470817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34213430 eV energy without entropy = -90.36719244 energy(sigma->0) = -90.35048701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4678604E-03 (-0.4144034E-05) number of electron 50.0000179 magnetization augmentation part 2.0457309 magnetization Broyden mixing: rms(total) = 0.13769E-02 rms(broyden)= 0.13767E-02 rms(prec ) = 0.19529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8366 6.8500 3.2632 2.5002 2.1570 1.0787 1.0787 1.2210 1.0559 1.0559 0.9328 0.9328 0.8747 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.78245902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39042678 PAW double counting = 5729.03210825 -5667.59053354 entropy T*S EENTRO = 0.02508345 eigenvalues EBANDS = -563.23611774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34260216 eV energy without entropy = -90.36768561 energy(sigma->0) = -90.35096331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3474418E-03 (-0.6619297E-05) number of electron 50.0000179 magnetization augmentation part 2.0454669 magnetization Broyden mixing: rms(total) = 0.63436E-03 rms(broyden)= 0.63333E-03 rms(prec ) = 0.91798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8842 7.4543 3.7847 2.5314 2.3568 1.4355 1.0647 1.0647 0.9885 0.9885 1.0726 1.0726 0.8921 0.8359 0.8359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.77959010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38979520 PAW double counting = 5730.05345174 -5668.61194059 entropy T*S EENTRO = 0.02509602 eigenvalues EBANDS = -563.23865151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34294960 eV energy without entropy = -90.36804561 energy(sigma->0) = -90.35131494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9165690E-04 (-0.6832109E-06) number of electron 50.0000179 magnetization augmentation part 2.0454746 magnetization Broyden mixing: rms(total) = 0.42390E-03 rms(broyden)= 0.42384E-03 rms(prec ) = 0.59671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9087 7.5767 4.1712 2.6983 2.3746 1.8685 1.1318 1.1318 1.0319 1.0319 1.0684 1.0684 0.8531 0.8531 0.9283 0.8430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.75758663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38871987 PAW double counting = 5729.82324974 -5668.38155084 entropy T*S EENTRO = 0.02509445 eigenvalues EBANDS = -563.25985749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34304125 eV energy without entropy = -90.36813570 energy(sigma->0) = -90.35140607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.5232342E-04 (-0.1614822E-05) number of electron 50.0000179 magnetization augmentation part 2.0454153 magnetization Broyden mixing: rms(total) = 0.46561E-03 rms(broyden)= 0.46515E-03 rms(prec ) = 0.59958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8811 7.6408 4.3926 2.7052 2.4641 1.9926 1.0623 1.0623 0.9912 0.9912 1.1261 1.1261 1.0734 0.8519 0.8519 0.8829 0.8829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.76021722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38948934 PAW double counting = 5729.88588080 -5668.44438893 entropy T*S EENTRO = 0.02510129 eigenvalues EBANDS = -563.25784850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34309358 eV energy without entropy = -90.36819487 energy(sigma->0) = -90.35146067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6477013E-05 (-0.2335758E-06) number of electron 50.0000179 magnetization augmentation part 2.0454153 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.18373845 -Hartree energ DENC = -2871.76568653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38982642 PAW double counting = 5729.91077896 -5668.46943627 entropy T*S EENTRO = 0.02510537 eigenvalues EBANDS = -563.25257766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34310006 eV energy without entropy = -90.36820543 energy(sigma->0) = -90.35146851 -------------------------------------------------------------------------------------------------------- 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 -79.8325 2 -79.7907 3 -79.5906 4 -79.4667 5 -93.1769 6 -93.2090 7 -92.8381 8 -92.8477 9 -39.6992 10 -39.6854 11 -39.7758 12 -39.7542 13 -39.4372 14 -39.2982 15 -39.6857 16 -39.8463 17 -39.8187 18 -43.8428 E-fermi : -5.8008 XC(G=0): -2.6415 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2284 2.00000 2 -23.9818 2.00000 3 -23.6877 2.00000 4 -23.3354 2.00000 5 -14.1558 2.00000 6 -13.4310 2.00000 7 -12.5810 2.00000 8 -11.6504 2.00000 9 -10.5865 2.00000 10 -9.6815 2.00000 11 -9.5760 2.00000 12 -9.2787 2.00000 13 -8.9036 2.00000 14 -8.7552 2.00000 15 -8.4681 2.00000 16 -8.0579 2.00000 17 -7.8052 2.00000 18 -7.7716 2.00000 19 -7.2332 2.00000 20 -6.8895 2.00000 21 -6.7539 2.00000 22 -6.5464 2.00000 23 -6.3055 2.00209 24 -5.9999 2.04924 25 -5.9503 1.95066 26 -0.0576 0.00000 27 0.0735 0.00000 28 0.3553 0.00000 29 0.6025 0.00000 30 0.6810 0.00000 31 1.3742 0.00000 32 1.4033 0.00000 33 1.5377 0.00000 34 1.7008 0.00000 35 1.7294 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2289 2.00000 2 -23.9824 2.00000 3 -23.6881 2.00000 4 -23.3360 2.00000 5 -14.1559 2.00000 6 -13.4315 2.00000 7 -12.5814 2.00000 8 -11.6504 2.00000 9 -10.5872 2.00000 10 -9.6803 2.00000 11 -9.5756 2.00000 12 -9.2782 2.00000 13 -8.9087 2.00000 14 -8.7563 2.00000 15 -8.4668 2.00000 16 -8.0636 2.00000 17 -7.8025 2.00000 18 -7.7679 2.00000 19 -7.2352 2.00000 20 -6.8927 2.00000 21 -6.7538 2.00000 22 -6.5489 2.00000 23 -6.3063 2.00205 24 -5.9997 2.04908 25 -5.9520 1.95578 26 0.0211 0.00000 27 0.2140 0.00000 28 0.3485 0.00000 29 0.5679 0.00000 30 0.8381 0.00000 31 0.9476 0.00000 32 1.2860 0.00000 33 1.5363 0.00000 34 1.6363 0.00000 35 1.7152 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2288 2.00000 2 -23.9823 2.00000 3 -23.6883 2.00000 4 -23.3359 2.00000 5 -14.1557 2.00000 6 -13.4314 2.00000 7 -12.5822 2.00000 8 -11.6504 2.00000 9 -10.5832 2.00000 10 -9.6890 2.00000 11 -9.5738 2.00000 12 -9.2782 2.00000 13 -8.9018 2.00000 14 -8.7564 2.00000 15 -8.4720 2.00000 16 -8.0633 2.00000 17 -7.8064 2.00000 18 -7.7681 2.00000 19 -7.2336 2.00000 20 -6.8858 2.00000 21 -6.7572 2.00000 22 -6.5456 2.00000 23 -6.3091 2.00192 24 -5.9991 2.04841 25 -5.9481 1.94384 26 -0.0419 0.00000 27 0.1625 0.00000 28 0.5321 0.00000 29 0.5449 0.00000 30 0.6592 0.00000 31 1.0272 0.00000 32 1.3745 0.00000 33 1.5031 0.00000 34 1.6120 0.00000 35 1.6990 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2289 2.00000 2 -23.9824 2.00000 3 -23.6882 2.00000 4 -23.3360 2.00000 5 -14.1560 2.00000 6 -13.4312 2.00000 7 -12.5814 2.00000 8 -11.6509 2.00000 9 -10.5867 2.00000 10 -9.6817 2.00000 11 -9.5764 2.00000 12 -9.2791 2.00000 13 -8.9041 2.00000 14 -8.7558 2.00000 15 -8.4687 2.00000 16 -8.0584 2.00000 17 -7.8057 2.00000 18 -7.7724 2.00000 19 -7.2338 2.00000 20 -6.8905 2.00000 21 -6.7545 2.00000 22 -6.5472 2.00000 23 -6.3062 2.00205 24 -6.0005 2.04989 25 -5.9511 1.95316 26 -0.0552 0.00000 27 0.0789 0.00000 28 0.4794 0.00000 29 0.6681 0.00000 30 0.7361 0.00000 31 0.9544 0.00000 32 1.4122 0.00000 33 1.5008 0.00000 34 1.6262 0.00000 35 1.6914 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2287 2.00000 2 -23.9824 2.00000 3 -23.6882 2.00000 4 -23.3359 2.00000 5 -14.1556 2.00000 6 -13.4316 2.00000 7 -12.5822 2.00000 8 -11.6501 2.00000 9 -10.5836 2.00000 10 -9.6873 2.00000 11 -9.5730 2.00000 12 -9.2772 2.00000 13 -8.9062 2.00000 14 -8.7571 2.00000 15 -8.4700 2.00000 16 -8.0685 2.00000 17 -7.8031 2.00000 18 -7.7637 2.00000 19 -7.2350 2.00000 20 -6.8880 2.00000 21 -6.7565 2.00000 22 -6.5472 2.00000 23 -6.3091 2.00192 24 -5.9980 2.04721 25 -5.9493 1.94759 26 0.0417 0.00000 27 0.2548 0.00000 28 0.5116 0.00000 29 0.6367 0.00000 30 0.7153 0.00000 31 1.0663 0.00000 32 1.2447 0.00000 33 1.2840 0.00000 34 1.4141 0.00000 35 1.5506 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2287 2.00000 2 -23.9823 2.00000 3 -23.6881 2.00000 4 -23.3360 2.00000 5 -14.1557 2.00000 6 -13.4315 2.00000 7 -12.5822 2.00000 8 -11.6505 2.00000 9 -10.5831 2.00000 10 -9.6889 2.00000 11 -9.5738 2.00000 12 -9.2780 2.00000 13 -8.9017 2.00000 14 -8.7564 2.00000 15 -8.4721 2.00000 16 -8.0631 2.00000 17 -7.8063 2.00000 18 -7.7679 2.00000 19 -7.2336 2.00000 20 -6.8858 2.00000 21 -6.7571 2.00000 22 -6.5458 2.00000 23 -6.3092 2.00192 24 -5.9990 2.04825 25 -5.9481 1.94382 26 -0.0398 0.00000 27 0.1411 0.00000 28 0.5552 0.00000 29 0.7146 0.00000 30 0.8187 0.00000 31 0.9969 0.00000 32 1.1027 0.00000 33 1.3943 0.00000 34 1.4391 0.00000 35 1.6155 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2287 2.00000 2 -23.9825 2.00000 3 -23.6880 2.00000 4 -23.3359 2.00000 5 -14.1560 2.00000 6 -13.4314 2.00000 7 -12.5813 2.00000 8 -11.6504 2.00000 9 -10.5872 2.00000 10 -9.6802 2.00000 11 -9.5756 2.00000 12 -9.2781 2.00000 13 -8.9086 2.00000 14 -8.7565 2.00000 15 -8.4669 2.00000 16 -8.0637 2.00000 17 -7.8025 2.00000 18 -7.7677 2.00000 19 -7.2351 2.00000 20 -6.8928 2.00000 21 -6.7538 2.00000 22 -6.5488 2.00000 23 -6.3063 2.00205 24 -5.9995 2.04888 25 -5.9521 1.95591 26 0.0203 0.00000 27 0.1828 0.00000 28 0.4829 0.00000 29 0.5973 0.00000 30 0.9397 0.00000 31 1.0158 0.00000 32 1.1113 0.00000 33 1.3059 0.00000 34 1.5686 0.00000 35 1.6204 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2283 2.00000 2 -23.9820 2.00000 3 -23.6878 2.00000 4 -23.3356 2.00000 5 -14.1555 2.00000 6 -13.4314 2.00000 7 -12.5820 2.00000 8 -11.6497 2.00000 9 -10.5833 2.00000 10 -9.6870 2.00000 11 -9.5728 2.00000 12 -9.2768 2.00000 13 -8.9060 2.00000 14 -8.7567 2.00000 15 -8.4699 2.00000 16 -8.0680 2.00000 17 -7.8024 2.00000 18 -7.7632 2.00000 19 -7.2344 2.00000 20 -6.8877 2.00000 21 -6.7556 2.00000 22 -6.5468 2.00000 23 -6.3086 2.00195 24 -5.9975 2.04658 25 -5.9487 1.94575 26 0.0524 0.00000 27 0.2001 0.00000 28 0.5587 0.00000 29 0.7349 0.00000 30 0.9131 0.00000 31 1.0817 0.00000 32 1.1787 0.00000 33 1.2295 0.00000 34 1.2933 0.00000 35 1.4778 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.704 -16.793 -0.027 -0.025 0.001 0.034 0.031 -0.002 -16.793 20.608 0.034 0.032 -0.002 -0.043 -0.040 0.002 -0.027 0.034 -10.280 0.011 -0.055 12.703 -0.015 0.074 -0.025 0.032 0.011 -10.264 0.043 -0.015 12.682 -0.057 0.001 -0.002 -0.055 0.043 -10.386 0.074 -0.057 12.845 0.034 -0.043 12.703 -0.015 0.074 -15.617 0.020 -0.099 0.031 -0.040 -0.015 12.682 -0.057 0.020 -15.590 0.077 -0.002 0.002 0.074 -0.057 12.845 -0.099 0.077 -15.808 total augmentation occupancy for first ion, spin component: 1 3.023 0.580 0.096 0.084 -0.006 0.038 0.034 -0.003 0.580 0.141 0.087 0.080 -0.005 0.017 0.015 -0.001 0.096 0.087 2.275 -0.025 0.114 0.284 -0.016 0.076 0.084 0.080 -0.025 2.255 -0.084 -0.016 0.265 -0.059 -0.006 -0.005 0.114 -0.084 2.504 0.076 -0.059 0.432 0.038 0.017 0.284 -0.016 0.076 0.040 -0.005 0.022 0.034 0.015 -0.016 0.265 -0.059 -0.005 0.036 -0.016 -0.003 -0.001 0.076 -0.059 0.432 0.022 -0.016 0.083 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 695.47901 927.06083 -720.35804 -62.46097 -44.09400 -346.28398 Hartree 1368.75676 1379.08137 123.90314 -40.27931 -25.82429 -231.15441 E(xc) -204.16811 -203.58339 -204.30174 -0.06247 -0.03333 -0.35189 Local -2647.59315 -2867.38467 15.42986 100.29256 66.75617 560.72224 n-local 16.10561 15.89197 17.11273 0.41118 -0.35435 0.15705 augment 7.63256 7.08557 7.14095 0.03535 0.17592 0.86658 Kinetic 753.62460 730.93694 750.25872 1.79354 2.77380 15.87355 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6296628 -3.3783328 -3.2813353 -0.2701168 -0.6000746 -0.1708572 in kB -4.2131861 -5.4126882 -5.2572811 -0.4327750 -0.9614259 -0.2737435 external PRESSURE = -4.9610518 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 ----------------------------------------------------------------------------------------------- -.428E+02 0.156E+03 0.796E+02 0.434E+02 -.167E+03 -.897E+02 -.590E+00 0.110E+02 0.102E+02 -.660E-04 -.960E-03 -.705E-03 -.989E+02 -.687E+02 -.623E+02 0.978E+02 0.689E+02 0.839E+02 0.124E+01 -.367E+00 -.216E+02 0.343E-03 -.411E-03 0.143E-02 0.109E+03 0.702E+02 -.101E+03 -.118E+03 -.738E+02 0.107E+03 0.966E+01 0.363E+01 -.606E+01 0.498E-03 -.109E-02 0.102E-03 0.147E+03 -.135E+03 0.641E+02 -.182E+03 0.146E+03 -.557E+02 0.349E+02 -.112E+02 -.840E+01 -.110E-02 0.112E-03 -.193E-03 0.714E+02 0.162E+03 -.834E+01 -.733E+02 -.165E+03 0.836E+01 0.176E+01 0.261E+01 0.544E-01 0.181E-02 -.659E-03 -.697E-03 -.146E+03 0.709E+02 0.581E+02 0.150E+03 -.721E+02 -.595E+02 -.333E+01 0.132E+01 0.145E+01 -.127E-02 -.130E-04 0.388E-03 0.227E+02 -.753E+02 -.144E+03 -.222E+02 0.782E+02 0.146E+03 -.369E+00 -.282E+01 -.229E+01 -.505E-03 0.563E-03 -.522E-03 -.324E+02 -.143E+03 0.583E+02 0.318E+02 0.146E+03 -.597E+02 0.299E+00 -.296E+01 0.153E+01 0.339E-04 -.996E-03 0.240E-03 0.199E+01 0.393E+02 -.344E+02 -.166E+01 -.413E+02 0.366E+02 -.307E+00 0.206E+01 -.232E+01 0.125E-03 -.110E-03 0.115E-03 0.314E+02 0.286E+02 0.329E+02 -.332E+02 -.297E+02 -.352E+02 0.183E+01 0.104E+01 0.236E+01 0.208E-03 -.262E-04 -.726E-04 -.233E+02 0.996E+01 0.486E+02 0.241E+02 -.101E+02 -.517E+02 -.825E+00 0.114E+00 0.306E+01 -.733E-04 -.495E-04 -.583E-04 -.401E+02 0.242E+02 -.204E+02 0.425E+02 -.256E+02 0.223E+02 -.231E+01 0.128E+01 -.184E+01 -.915E-04 0.693E-04 0.610E-04 0.299E+02 -.954E+01 -.440E+02 -.321E+02 0.976E+01 0.463E+02 0.216E+01 -.235E+00 -.238E+01 -.210E-03 0.201E-04 0.218E-03 -.222E+02 -.276E+02 -.347E+02 0.248E+02 0.287E+02 0.355E+02 -.267E+01 -.133E+01 -.886E+00 0.263E-03 0.130E-03 0.119E-03 0.181E+01 -.360E+02 -.200E+02 -.286E+01 0.378E+02 0.221E+02 0.112E+01 -.199E+01 -.208E+01 -.698E-04 0.992E-04 0.633E-04 0.142E+02 -.169E+02 0.404E+02 -.161E+02 0.169E+02 -.428E+02 0.196E+01 0.480E-01 0.231E+01 -.310E-05 -.157E-04 -.816E-04 -.324E+02 -.246E+02 0.168E+02 0.352E+02 0.257E+02 -.178E+02 -.278E+01 -.114E+01 0.900E+00 -.299E-04 -.738E-04 -.880E-04 -.286E+02 -.248E+02 0.891E+02 0.327E+02 0.257E+02 -.960E+02 -.417E+01 -.876E+00 0.709E+01 -.351E-03 -.783E-04 0.517E-03 ----------------------------------------------------------------------------------------------- -.376E+02 -.141E+00 0.189E+02 0.213E-13 0.462E-13 -.142E-13 0.376E+02 0.158E+00 -.189E+02 -.483E-03 -.349E-02 0.837E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70803 2.61462 4.89856 -0.031266 -0.041123 0.065609 5.89350 5.02823 5.19544 0.073102 -0.135824 0.032760 2.58146 3.65473 6.22428 0.093503 -0.047411 0.093071 1.70308 6.02105 5.26940 -0.129092 0.106397 -0.081970 3.24593 2.30850 5.58231 -0.092851 0.081765 0.075265 6.09257 3.46241 4.72384 0.138852 0.103991 0.034612 2.35598 5.24932 6.57267 0.120823 0.001048 0.059826 5.77181 6.54647 4.56757 -0.221972 0.413432 0.103713 3.40104 1.31041 6.68926 0.026448 0.067264 -0.172415 2.37839 1.81136 4.47611 -0.009190 -0.032355 0.094068 6.47505 3.41961 3.28745 -0.019512 0.001097 -0.073945 7.15094 2.86893 5.57559 0.020058 -0.050142 0.076737 1.35700 5.35457 7.66375 -0.070941 -0.014282 -0.082545 3.65052 5.87836 6.98875 -0.097021 -0.180627 -0.098887 5.22634 7.50253 5.58584 0.070471 -0.215437 -0.013350 4.79853 6.51130 3.43155 0.049713 0.017443 -0.102191 7.09249 7.07326 4.12690 0.050461 -0.102242 -0.105084 2.21821 6.10950 4.45131 0.028416 0.027007 0.094727 ----------------------------------------------------------------------------------- total drift: -0.002412 0.013177 0.011909 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3431000552 eV energy without entropy= -90.3682054301 energy(sigma->0) = -90.35146851 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.981 0.004 4.220 2 1.236 2.968 0.005 4.209 3 1.232 2.983 0.004 4.219 4 1.243 2.950 0.010 4.203 5 0.669 0.951 0.311 1.931 6 0.672 0.961 0.310 1.943 7 0.673 0.959 0.300 1.931 8 0.687 0.980 0.203 1.870 9 0.150 0.001 0.000 0.151 10 0.151 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 0.154 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.150 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.74 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): 157.523 User time (sec): 156.731 System time (sec): 0.792 Elapsed time (sec): 157.722 Maximum memory used (kb): 888280. Average memory used (kb): N/A Minor page faults: 141529 Major page faults: 0 Voluntary context switches: 2794