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 03:37:27 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 0.465 0.248 0.488- 6 1.64 5 1.64 2 0.530 0.483 0.371- 6 1.64 8 1.65 3 0.321 0.365 0.686- 5 1.64 7 1.65 4 0.270 0.620 0.600- 18 0.96 7 1.66 5 0.329 0.240 0.579- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.587 0.341 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.253 0.510 0.723- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.548 0.646 0.366- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.335 0.113 0.656- 5 1.49 10 0.211 0.244 0.488- 5 1.49 11 0.651 0.267 0.319- 6 1.48 12 0.684 0.370 0.539- 6 1.49 13 0.107 0.492 0.741- 7 1.48 14 0.322 0.558 0.846- 7 1.49 15 0.416 0.705 0.328- 8 1.49 16 0.652 0.684 0.266- 8 1.49 17 0.588 0.701 0.500- 8 1.50 18 0.341 0.685 0.603- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.464857730 0.248244070 0.487715270 0.529585590 0.482973240 0.371437400 0.320956410 0.364518450 0.686080280 0.269576840 0.620336080 0.600363010 0.328694420 0.239959800 0.579490170 0.587029590 0.341163420 0.430218890 0.253483470 0.509917380 0.723309020 0.547659460 0.646417990 0.365627280 0.334783510 0.112600340 0.656051590 0.211022730 0.243622660 0.487996510 0.651380980 0.266515340 0.319443070 0.684167820 0.370480970 0.539295990 0.107267010 0.492079670 0.741242950 0.322486080 0.557677590 0.846450340 0.416098480 0.705292130 0.327895270 0.652404930 0.684119680 0.266306710 0.587721370 0.701315470 0.499549780 0.340909670 0.685283660 0.602584610 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) 0.46485773 0.24824407 0.48771527 0.52958559 0.48297324 0.37143740 0.32095641 0.36451845 0.68608028 0.26957684 0.62033608 0.60036301 0.32869442 0.23995980 0.57949017 0.58702959 0.34116342 0.43021889 0.25348347 0.50991738 0.72330902 0.54765946 0.64641799 0.36562728 0.33478351 0.11260034 0.65605159 0.21102273 0.24362266 0.48799651 0.65138098 0.26651534 0.31944307 0.68416782 0.37048097 0.53929599 0.10726701 0.49207967 0.74124295 0.32248608 0.55767759 0.84645034 0.41609848 0.70529213 0.32789527 0.65240493 0.68411968 0.26630671 0.58772137 0.70131547 0.49954978 0.34090967 0.68528366 0.60258461 position of ions in cartesian coordinates (Angst): 4.64857730 2.48244070 4.87715270 5.29585590 4.82973240 3.71437400 3.20956410 3.64518450 6.86080280 2.69576840 6.20336080 6.00363010 3.28694420 2.39959800 5.79490170 5.87029590 3.41163420 4.30218890 2.53483470 5.09917380 7.23309020 5.47659460 6.46417990 3.65627280 3.34783510 1.12600340 6.56051590 2.11022730 2.43622660 4.87996510 6.51380980 2.66515340 3.19443070 6.84167820 3.70480970 5.39295990 1.07267010 4.92079670 7.41242950 3.22486080 5.57677590 8.46450340 4.16098480 7.05292130 3.27895270 6.52404930 6.84119680 2.66306710 5.87721370 7.01315470 4.99549780 3.40909670 6.85283660 6.02584610 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4071 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3639214E+03 (-0.1432942E+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 = 867.31745095 -Hartree energ DENC = -2661.86383179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84196719 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00362434 eigenvalues EBANDS = -274.10264243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.92138625 eV energy without entropy = 363.91776191 energy(sigma->0) = 363.92017813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3612025E+03 (-0.3481912E+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 = 867.31745095 -Hartree energ DENC = -2661.86383179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84196719 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00950313 eigenvalues EBANDS = -635.31099717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.71891031 eV energy without entropy = 2.70940717 energy(sigma->0) = 2.71574260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9828834E+02 (-0.9795437E+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 = 867.31745095 -Hartree energ DENC = -2661.86383179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84196719 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02078545 eigenvalues EBANDS = -733.61061970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56942991 eV energy without entropy = -95.59021535 energy(sigma->0) = -95.57635839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4639537E+01 (-0.4628069E+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 = 867.31745095 -Hartree energ DENC = -2661.86383179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84196719 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02662782 eigenvalues EBANDS = -738.25599906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20896689 eV energy without entropy = -100.23559471 energy(sigma->0) = -100.21784283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.9093421E-01 (-0.9090245E-01) number of electron 50.0000128 magnetization augmentation part 2.6719025 magnetization Broyden mixing: rms(total) = 0.22200E+01 rms(broyden)= 0.22190E+01 rms(prec ) = 0.27311E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2661.86383179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84196719 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02619835 eigenvalues EBANDS = -738.34650380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29990111 eV energy without entropy = -100.32609946 energy(sigma->0) = -100.30863389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8625189E+01 (-0.3097788E+01) number of electron 50.0000107 magnetization augmentation part 2.1087866 magnetization Broyden mixing: rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01 rms(prec ) = 0.13030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 1.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2764.86216398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60811700 PAW double counting = 3101.58229388 -3039.99543343 entropy T*S EENTRO = 0.02251511 eigenvalues EBANDS = -631.98264294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67471221 eV energy without entropy = -91.69722732 energy(sigma->0) = -91.68221724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8136908E+00 (-0.1840808E+00) number of electron 50.0000105 magnetization augmentation part 2.0209702 magnetization Broyden mixing: rms(total) = 0.48418E+00 rms(broyden)= 0.48411E+00 rms(prec ) = 0.59071E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2588 1.1444 1.3731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2791.01262086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69598601 PAW double counting = 4724.60651710 -4663.12830854 entropy T*S EENTRO = 0.02092772 eigenvalues EBANDS = -606.99612502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86102145 eV energy without entropy = -90.88194917 energy(sigma->0) = -90.86799735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3810525E+00 (-0.5580573E-01) number of electron 50.0000106 magnetization augmentation part 2.0449035 magnetization Broyden mixing: rms(total) = 0.16907E+00 rms(broyden)= 0.16905E+00 rms(prec ) = 0.23026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.2027 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2805.81487163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92310457 PAW double counting = 5430.54836671 -5369.07013693 entropy T*S EENTRO = 0.01998646 eigenvalues EBANDS = -593.03902027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47996895 eV energy without entropy = -90.49995541 energy(sigma->0) = -90.48663110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8697681E-01 (-0.1372309E-01) number of electron 50.0000106 magnetization augmentation part 2.0480922 magnetization Broyden mixing: rms(total) = 0.43074E-01 rms(broyden)= 0.43050E-01 rms(prec ) = 0.85757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 2.3814 1.1063 1.1063 1.5080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2821.94030520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96351469 PAW double counting = 5741.33150766 -5679.91055618 entropy T*S EENTRO = 0.01953006 eigenvalues EBANDS = -577.80928532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39299214 eV energy without entropy = -90.41252220 energy(sigma->0) = -90.39950216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5732166E-02 (-0.4905764E-02) number of electron 50.0000105 magnetization augmentation part 2.0369797 magnetization Broyden mixing: rms(total) = 0.32750E-01 rms(broyden)= 0.32736E-01 rms(prec ) = 0.54866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 2.2683 2.2683 0.9141 1.1184 1.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2830.83005282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33824265 PAW double counting = 5778.14540475 -5716.73913975 entropy T*S EENTRO = 0.01906767 eigenvalues EBANDS = -569.27338463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38725997 eV energy without entropy = -90.40632764 energy(sigma->0) = -90.39361586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3500867E-02 (-0.7397040E-03) number of electron 50.0000105 magnetization augmentation part 2.0394588 magnetization Broyden mixing: rms(total) = 0.13843E-01 rms(broyden)= 0.13842E-01 rms(prec ) = 0.32686E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 2.6775 1.9219 1.0437 1.1664 1.2353 1.2353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2831.59294148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27730578 PAW double counting = 5724.64741612 -5663.20759188 entropy T*S EENTRO = 0.01906947 eigenvalues EBANDS = -568.48662100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39076084 eV energy without entropy = -90.40983031 energy(sigma->0) = -90.39711733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3278874E-02 (-0.7474264E-03) number of electron 50.0000105 magnetization augmentation part 2.0438804 magnetization Broyden mixing: rms(total) = 0.13472E-01 rms(broyden)= 0.13461E-01 rms(prec ) = 0.23917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 2.6288 2.6288 0.9606 1.1360 1.1360 1.0725 1.0725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2834.05088276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35006391 PAW double counting = 5723.71806860 -5662.26484357 entropy T*S EENTRO = 0.01891140 eigenvalues EBANDS = -566.11795944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39403971 eV energy without entropy = -90.41295111 energy(sigma->0) = -90.40034351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 925 total energy-change (2. order) :-0.2571126E-02 (-0.1802117E-03) number of electron 50.0000105 magnetization augmentation part 2.0424896 magnetization Broyden mixing: rms(total) = 0.82892E-02 rms(broyden)= 0.82877E-02 rms(prec ) = 0.15429E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6429 3.2937 2.5607 2.0483 0.9267 1.0869 1.0869 1.0699 1.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2834.93128367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33578369 PAW double counting = 5703.92383807 -5642.46791478 entropy T*S EENTRO = 0.01883473 eigenvalues EBANDS = -565.22847103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39661084 eV energy without entropy = -90.41544557 energy(sigma->0) = -90.40288908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3101573E-02 (-0.1395165E-03) number of electron 50.0000105 magnetization augmentation part 2.0410000 magnetization Broyden mixing: rms(total) = 0.64872E-02 rms(broyden)= 0.64842E-02 rms(prec ) = 0.99288E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7012 4.3210 2.4199 2.4199 1.1377 1.1377 1.0571 0.8917 0.9629 0.9629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.44623964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37577670 PAW double counting = 5715.32802503 -5653.87303836 entropy T*S EENTRO = 0.01871106 eigenvalues EBANDS = -563.75554936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39971241 eV energy without entropy = -90.41842348 energy(sigma->0) = -90.40594943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2033008E-02 (-0.3845640E-04) number of electron 50.0000105 magnetization augmentation part 2.0399475 magnetization Broyden mixing: rms(total) = 0.50283E-02 rms(broyden)= 0.50271E-02 rms(prec ) = 0.72934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7683 5.0986 2.6762 2.3540 1.0558 1.0558 1.4118 1.0656 1.0656 0.9500 0.9500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.98982697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39068380 PAW double counting = 5719.96136317 -5658.50902011 entropy T*S EENTRO = 0.01867911 eigenvalues EBANDS = -563.22622656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40174542 eV energy without entropy = -90.42042453 energy(sigma->0) = -90.40797179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1471274E-02 (-0.8936078E-04) number of electron 50.0000105 magnetization augmentation part 2.0421176 magnetization Broyden mixing: rms(total) = 0.36308E-02 rms(broyden)= 0.36257E-02 rms(prec ) = 0.50669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8562 5.8974 2.8670 2.6393 1.7767 1.0167 1.0167 1.1349 1.1349 1.1127 0.9437 0.8786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.88312142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37308837 PAW double counting = 5713.18053270 -5651.72310879 entropy T*S EENTRO = 0.01870466 eigenvalues EBANDS = -563.32191437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40321669 eV energy without entropy = -90.42192135 energy(sigma->0) = -90.40945158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8122049E-03 (-0.1562357E-04) number of electron 50.0000105 magnetization augmentation part 2.0419711 magnetization Broyden mixing: rms(total) = 0.24402E-02 rms(broyden)= 0.24399E-02 rms(prec ) = 0.30706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8548 6.3605 3.0169 2.4276 2.1758 1.0255 1.0255 1.1438 1.1438 1.0459 0.9169 0.9876 0.9876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.96874224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37409567 PAW double counting = 5715.77124753 -5654.31478747 entropy T*S EENTRO = 0.01870106 eigenvalues EBANDS = -563.23714560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40402890 eV energy without entropy = -90.42272996 energy(sigma->0) = -90.41026259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2600843E-03 (-0.7024994E-05) number of electron 50.0000105 magnetization augmentation part 2.0418138 magnetization Broyden mixing: rms(total) = 0.10738E-02 rms(broyden)= 0.10730E-02 rms(prec ) = 0.14487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9334 6.8796 3.3851 2.4184 2.4184 1.6515 1.0452 1.0452 1.1938 1.1938 1.0579 1.0579 0.8941 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.91251768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37034323 PAW double counting = 5715.82136620 -5654.36443319 entropy T*S EENTRO = 0.01868309 eigenvalues EBANDS = -563.29033279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40428898 eV energy without entropy = -90.42297207 energy(sigma->0) = -90.41051668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1817490E-03 (-0.4659870E-05) number of electron 50.0000105 magnetization augmentation part 2.0413047 magnetization Broyden mixing: rms(total) = 0.68660E-03 rms(broyden)= 0.68556E-03 rms(prec ) = 0.89306E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9333 7.3018 4.0121 2.6385 2.2344 1.5912 1.0435 1.0435 1.1682 1.1682 1.1073 1.1073 0.9530 0.8640 0.8330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.95135026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37308523 PAW double counting = 5718.09063399 -5656.63447593 entropy T*S EENTRO = 0.01866486 eigenvalues EBANDS = -563.25363078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40447073 eV energy without entropy = -90.42313560 energy(sigma->0) = -90.41069235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2169683E-04 (-0.4622951E-06) number of electron 50.0000105 magnetization augmentation part 2.0413441 magnetization Broyden mixing: rms(total) = 0.57114E-03 rms(broyden)= 0.57104E-03 rms(prec ) = 0.71616E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9222 7.5138 4.0112 2.5974 1.9774 1.9774 1.3178 1.3178 1.0649 1.0649 1.1674 1.1674 0.9997 0.8989 0.8785 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.93991727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37236735 PAW double counting = 5717.71377769 -5656.25751233 entropy T*S EENTRO = 0.01867599 eigenvalues EBANDS = -563.26448601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40449243 eV energy without entropy = -90.42316842 energy(sigma->0) = -90.41071776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.4134353E-04 (-0.7596161E-06) number of electron 50.0000105 magnetization augmentation part 2.0414002 magnetization Broyden mixing: rms(total) = 0.47294E-03 rms(broyden)= 0.47280E-03 rms(prec ) = 0.60800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9567 7.7031 4.4084 2.6898 2.6898 2.1940 1.5516 1.0483 1.0483 1.0820 1.0820 1.0976 1.0976 0.9355 0.9355 0.8943 0.8496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.93415632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37243958 PAW double counting = 5716.89273010 -5655.43656226 entropy T*S EENTRO = 0.01868815 eigenvalues EBANDS = -563.27027517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40453377 eV energy without entropy = -90.42322192 energy(sigma->0) = -90.41076316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1603024E-04 (-0.3598702E-06) number of electron 50.0000105 magnetization augmentation part 2.0414375 magnetization Broyden mixing: rms(total) = 0.22989E-03 rms(broyden)= 0.22980E-03 rms(prec ) = 0.28882E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9330 7.7687 4.6794 2.7826 2.6892 2.1171 1.7007 1.1157 1.1157 1.0507 1.0507 1.1200 1.1200 0.9854 0.9854 0.8951 0.8951 0.7903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.92307685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37189762 PAW double counting = 5716.44609477 -5654.98980128 entropy T*S EENTRO = 0.01868274 eigenvalues EBANDS = -563.28094895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40454980 eV energy without entropy = -90.42323254 energy(sigma->0) = -90.41077738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2072299E-05 (-0.3468396E-06) number of electron 50.0000105 magnetization augmentation part 2.0414375 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 867.31745095 -Hartree energ DENC = -2836.91927593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37164019 PAW double counting = 5716.49737099 -5655.04096914 entropy T*S EENTRO = 0.01867642 eigenvalues EBANDS = -563.28459656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40455188 eV energy without entropy = -90.42322829 energy(sigma->0) = -90.41077735 -------------------------------------------------------------------------------------------------------- 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 -79.6895 2 -79.6959 3 -79.6696 4 -79.6284 5 -93.1206 6 -93.0896 7 -93.0029 8 -92.8105 9 -39.6801 10 -39.6183 11 -39.6300 12 -39.6272 13 -39.6027 14 -39.6454 15 -39.7195 16 -39.7642 17 -39.7978 18 -44.0330 E-fermi : -5.7893 XC(G=0): -2.6632 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2102 2.00000 2 -24.0090 2.00000 3 -23.6856 2.00000 4 -23.3584 2.00000 5 -14.0771 2.00000 6 -13.3891 2.00000 7 -12.6212 2.00000 8 -11.6003 2.00000 9 -10.5545 2.00000 10 -9.7676 2.00000 11 -9.4534 2.00000 12 -9.3163 2.00000 13 -8.9981 2.00000 14 -8.6126 2.00000 15 -8.4828 2.00000 16 -8.1869 2.00000 17 -7.9030 2.00000 18 -7.6495 2.00000 19 -7.1183 2.00000 20 -6.8461 2.00000 21 -6.6982 2.00000 22 -6.5337 2.00000 23 -6.4545 2.00003 24 -6.1571 2.02598 25 -5.9461 1.97145 26 -0.0367 0.00000 27 0.0866 0.00000 28 0.5424 0.00000 29 0.6055 0.00000 30 0.7059 0.00000 31 1.1235 0.00000 32 1.4060 0.00000 33 1.5250 0.00000 34 1.5606 0.00000 35 1.7199 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2108 2.00000 2 -24.0095 2.00000 3 -23.6860 2.00000 4 -23.3590 2.00000 5 -14.0773 2.00000 6 -13.3895 2.00000 7 -12.6217 2.00000 8 -11.6006 2.00000 9 -10.5540 2.00000 10 -9.7676 2.00000 11 -9.4560 2.00000 12 -9.3166 2.00000 13 -8.9979 2.00000 14 -8.6131 2.00000 15 -8.4828 2.00000 16 -8.1865 2.00000 17 -7.9039 2.00000 18 -7.6500 2.00000 19 -7.1212 2.00000 20 -6.8473 2.00000 21 -6.6992 2.00000 22 -6.5340 2.00000 23 -6.4572 2.00002 24 -6.1511 2.02817 25 -5.9519 1.98660 26 0.0451 0.00000 27 0.1244 0.00000 28 0.5341 0.00000 29 0.6502 0.00000 30 0.7530 0.00000 31 0.8917 0.00000 32 1.2715 0.00000 33 1.4456 0.00000 34 1.6676 0.00000 35 1.7289 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2107 2.00000 2 -24.0094 2.00000 3 -23.6861 2.00000 4 -23.3590 2.00000 5 -14.0769 2.00000 6 -13.3892 2.00000 7 -12.6232 2.00000 8 -11.6009 2.00000 9 -10.5516 2.00000 10 -9.7679 2.00000 11 -9.4542 2.00000 12 -9.3193 2.00000 13 -8.9981 2.00000 14 -8.6122 2.00000 15 -8.4850 2.00000 16 -8.1889 2.00000 17 -7.9055 2.00000 18 -7.6485 2.00000 19 -7.1182 2.00000 20 -6.8465 2.00000 21 -6.6982 2.00000 22 -6.5389 2.00000 23 -6.4528 2.00003 24 -6.1575 2.02581 25 -5.9419 1.95971 26 -0.0152 0.00000 27 0.1127 0.00000 28 0.5122 0.00000 29 0.6198 0.00000 30 0.9018 0.00000 31 1.0024 0.00000 32 1.0728 0.00000 33 1.4899 0.00000 34 1.6065 0.00000 35 1.6619 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2106 2.00000 2 -24.0096 2.00000 3 -23.6860 2.00000 4 -23.3589 2.00000 5 -14.0774 2.00000 6 -13.3892 2.00000 7 -12.6218 2.00000 8 -11.6009 2.00000 9 -10.5543 2.00000 10 -9.7683 2.00000 11 -9.4543 2.00000 12 -9.3172 2.00000 13 -8.9979 2.00000 14 -8.6125 2.00000 15 -8.4832 2.00000 16 -8.1877 2.00000 17 -7.9040 2.00000 18 -7.6503 2.00000 19 -7.1204 2.00000 20 -6.8443 2.00000 21 -6.6988 2.00000 22 -6.5342 2.00000 23 -6.4569 2.00002 24 -6.1579 2.02569 25 -5.9471 1.97413 26 0.0346 0.00000 27 0.1312 0.00000 28 0.5086 0.00000 29 0.6234 0.00000 30 0.7337 0.00000 31 1.0223 0.00000 32 1.1995 0.00000 33 1.4655 0.00000 34 1.6049 0.00000 35 1.6568 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2107 2.00000 2 -24.0095 2.00000 3 -23.6861 2.00000 4 -23.3589 2.00000 5 -14.0769 2.00000 6 -13.3892 2.00000 7 -12.6233 2.00000 8 -11.6006 2.00000 9 -10.5510 2.00000 10 -9.7675 2.00000 11 -9.4562 2.00000 12 -9.3189 2.00000 13 -8.9973 2.00000 14 -8.6122 2.00000 15 -8.4846 2.00000 16 -8.1882 2.00000 17 -7.9058 2.00000 18 -7.6481 2.00000 19 -7.1203 2.00000 20 -6.8470 2.00000 21 -6.6980 2.00000 22 -6.5385 2.00000 23 -6.4546 2.00003 24 -6.1508 2.02830 25 -5.9468 1.97358 26 0.0498 0.00000 27 0.1340 0.00000 28 0.5613 0.00000 29 0.6832 0.00000 30 0.8111 0.00000 31 0.9947 0.00000 32 1.1676 0.00000 33 1.3044 0.00000 34 1.4979 0.00000 35 1.6434 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2107 2.00000 2 -24.0094 2.00000 3 -23.6860 2.00000 4 -23.3590 2.00000 5 -14.0770 2.00000 6 -13.3890 2.00000 7 -12.6233 2.00000 8 -11.6010 2.00000 9 -10.5512 2.00000 10 -9.7682 2.00000 11 -9.4545 2.00000 12 -9.3197 2.00000 13 -8.9971 2.00000 14 -8.6116 2.00000 15 -8.4850 2.00000 16 -8.1893 2.00000 17 -7.9060 2.00000 18 -7.6482 2.00000 19 -7.1195 2.00000 20 -6.8440 2.00000 21 -6.6976 2.00000 22 -6.5388 2.00000 23 -6.4547 2.00003 24 -6.1578 2.02572 25 -5.9419 1.95975 26 0.0249 0.00000 27 0.1555 0.00000 28 0.5318 0.00000 29 0.6554 0.00000 30 0.8170 0.00000 31 1.0295 0.00000 32 1.1485 0.00000 33 1.3067 0.00000 34 1.5245 0.00000 35 1.6619 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2106 2.00000 2 -24.0094 2.00000 3 -23.6860 2.00000 4 -23.3591 2.00000 5 -14.0774 2.00000 6 -13.3893 2.00000 7 -12.6219 2.00000 8 -11.6007 2.00000 9 -10.5536 2.00000 10 -9.7679 2.00000 11 -9.4562 2.00000 12 -9.3169 2.00000 13 -8.9971 2.00000 14 -8.6122 2.00000 15 -8.4827 2.00000 16 -8.1870 2.00000 17 -7.9042 2.00000 18 -7.6503 2.00000 19 -7.1225 2.00000 20 -6.8449 2.00000 21 -6.6988 2.00000 22 -6.5342 2.00000 23 -6.4586 2.00002 24 -6.1512 2.02817 25 -5.9518 1.98614 26 0.0681 0.00000 27 0.1838 0.00000 28 0.5766 0.00000 29 0.6492 0.00000 30 0.7896 0.00000 31 0.9719 0.00000 32 1.2263 0.00000 33 1.3181 0.00000 34 1.4460 0.00000 35 1.6643 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2102 2.00000 2 -24.0091 2.00000 3 -23.6856 2.00000 4 -23.3586 2.00000 5 -14.0768 2.00000 6 -13.3889 2.00000 7 -12.6231 2.00000 8 -11.6004 2.00000 9 -10.5502 2.00000 10 -9.7675 2.00000 11 -9.4562 2.00000 12 -9.3191 2.00000 13 -8.9961 2.00000 14 -8.6111 2.00000 15 -8.4841 2.00000 16 -8.1881 2.00000 17 -7.9058 2.00000 18 -7.6475 2.00000 19 -7.1210 2.00000 20 -6.8441 2.00000 21 -6.6969 2.00000 22 -6.5384 2.00000 23 -6.4558 2.00003 24 -6.1502 2.02852 25 -5.9463 1.97206 26 0.0884 0.00000 27 0.1721 0.00000 28 0.5448 0.00000 29 0.6552 0.00000 30 0.9100 0.00000 31 1.0958 0.00000 32 1.1513 0.00000 33 1.2984 0.00000 34 1.4098 0.00000 35 1.5900 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 13.680 -16.762 -0.041 -0.016 0.006 0.052 0.020 -0.007 -16.762 20.568 0.052 0.021 -0.007 -0.066 -0.026 0.009 -0.041 0.052 -10.252 0.021 -0.043 12.664 -0.028 0.057 -0.016 0.021 0.021 -10.259 0.067 -0.028 12.674 -0.089 0.006 -0.007 -0.043 0.067 -10.334 0.057 -0.089 12.774 0.052 -0.066 12.664 -0.028 0.057 -15.563 0.037 -0.077 0.020 -0.026 -0.028 12.674 -0.089 0.037 -15.576 0.120 -0.007 0.009 0.057 -0.089 12.774 -0.077 0.120 -15.711 total augmentation occupancy for first ion, spin component: 1 3.014 0.575 0.143 0.055 -0.020 0.057 0.022 -0.008 0.575 0.139 0.133 0.053 -0.019 0.026 0.010 -0.004 0.143 0.133 2.278 -0.042 0.085 0.285 -0.028 0.058 0.055 0.053 -0.042 2.302 -0.133 -0.028 0.297 -0.091 -0.020 -0.019 0.085 -0.133 2.443 0.058 -0.092 0.398 0.057 0.026 0.285 -0.028 0.058 0.040 -0.008 0.017 0.022 0.010 -0.028 0.297 -0.092 -0.008 0.044 -0.026 -0.008 -0.004 0.058 -0.091 0.398 0.017 -0.026 0.073 ------------------------ 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 -31.54108 960.66433 -61.80790 -16.63239 -125.67174 -594.47127 Hartree 722.58418 1378.80710 735.54452 -44.56096 -75.59088 -430.54810 E(xc) -204.22681 -203.44692 -204.38308 0.16845 -0.11463 -0.28034 Local -1272.18023 -2889.70959 -1268.09140 73.43028 196.46815 1013.78650 n-local 16.93198 16.79514 15.72886 0.37179 -0.29320 -0.37717 augment 7.30011 6.26463 8.17104 -0.79313 0.24481 0.39143 Kinetic 750.58289 720.17291 764.14864 -12.07042 5.09660 11.47050 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0158964 -2.9193375 -3.1562536 -0.0863917 0.1391215 -0.0284619 in kB -4.8320008 -4.6772963 -5.0568779 -0.1384148 0.2228973 -0.0456010 external PRESSURE = -4.8553917 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 ----------------------------------------------------------------------------------------------- -.422E+02 0.174E+03 0.522E+02 0.446E+02 -.191E+03 -.588E+02 -.239E+01 0.168E+02 0.672E+01 -.835E-04 -.567E-04 0.466E-03 -.198E+02 -.402E+02 0.129E+03 0.471E+01 0.356E+02 -.140E+03 0.151E+02 0.457E+01 0.107E+02 0.638E-03 0.269E-03 0.308E-03 0.168E+02 0.617E+02 -.155E+03 -.531E+01 -.653E+02 0.169E+03 -.115E+02 0.364E+01 -.140E+02 -.564E-04 -.392E-03 0.174E-03 0.105E+03 -.141E+03 0.500E+02 -.133E+03 0.135E+03 -.745E+02 0.277E+02 0.547E+01 0.247E+02 -.376E-03 0.508E-03 0.156E-03 0.102E+03 0.140E+03 -.487E+01 -.105E+03 -.143E+03 0.445E+01 0.283E+01 0.233E+01 0.308E+00 -.378E-03 -.127E-03 0.516E-03 -.159E+03 0.603E+02 0.305E+02 0.163E+03 -.609E+02 -.305E+02 -.395E+01 0.526E+00 0.367E-01 0.812E-03 -.103E-02 0.486E-03 0.865E+02 -.462E+02 -.141E+03 -.882E+02 0.479E+02 0.143E+03 0.175E+01 -.151E+01 -.281E+01 -.628E-04 0.184E-03 -.129E-03 -.445E+02 -.143E+03 0.474E+02 0.445E+02 0.146E+03 -.477E+02 -.146E+00 -.321E+01 0.282E+00 0.122E-03 0.153E-02 0.253E-04 0.664E+01 0.441E+02 -.242E+02 -.651E+01 -.468E+02 0.258E+02 -.131E+00 0.272E+01 -.164E+01 -.495E-04 -.470E-04 0.406E-04 0.442E+02 0.157E+02 0.270E+02 -.467E+02 -.156E+02 -.289E+02 0.247E+01 -.754E-01 0.195E+01 -.222E-04 -.361E-04 0.937E-04 -.313E+02 0.269E+02 0.354E+02 0.327E+02 -.285E+02 -.379E+02 -.140E+01 0.161E+01 0.241E+01 0.551E-04 -.919E-04 -.708E-05 -.442E+02 -.213E+00 -.277E+02 0.462E+02 0.811E+00 0.301E+02 -.206E+01 -.608E+00 -.230E+01 0.565E-04 -.380E-04 0.592E-04 0.487E+02 -.495E-01 -.187E+02 -.519E+02 -.342E+00 0.191E+02 0.316E+01 0.363E+00 -.385E+00 -.969E-05 0.438E-05 0.198E-04 -.101E+02 -.183E+02 -.455E+02 0.116E+02 0.193E+02 0.481E+02 -.145E+01 -.989E+00 -.261E+01 -.175E-04 0.358E-04 0.129E-04 0.252E+02 -.284E+02 0.224E+02 -.280E+02 0.297E+02 -.233E+02 0.279E+01 -.121E+01 0.792E+00 0.425E-04 0.955E-04 0.290E-04 -.294E+02 -.208E+02 0.287E+02 0.315E+02 0.216E+02 -.308E+02 -.218E+01 -.795E+00 0.207E+01 -.197E-04 0.893E-04 -.207E-05 -.220E+02 -.286E+02 -.244E+02 0.228E+02 0.297E+02 0.271E+02 -.845E+00 -.112E+01 -.266E+01 -.354E-04 0.843E-04 0.483E-05 -.562E+02 -.794E+02 -.496E+01 0.625E+02 0.853E+02 0.500E+01 -.615E+01 -.582E+01 0.146E-01 -.237E-03 -.123E-03 0.287E-04 ----------------------------------------------------------------------------------------------- -.236E+02 -.227E+02 -.235E+02 0.107E-12 -.114E-12 -.124E-13 0.236E+02 0.227E+02 0.236E+02 0.379E-03 0.865E-03 0.228E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64858 2.48244 4.87715 -0.016975 0.044458 0.048120 5.29586 4.82973 3.71437 0.027897 0.008829 -0.020541 3.20956 3.64518 6.86080 0.034244 -0.017723 -0.022587 2.69577 6.20336 6.00363 -0.238659 -0.252772 0.117020 3.28694 2.39960 5.79490 0.015758 -0.009003 -0.113552 5.87030 3.41163 4.30219 0.056398 -0.041630 0.007696 2.53483 5.09917 7.23309 0.048687 0.187282 -0.086815 5.47659 6.46418 3.65627 -0.093535 0.104011 0.028613 3.34784 1.12600 6.56052 0.001901 0.025488 0.014068 2.11023 2.43623 4.87997 -0.004361 -0.005556 0.029961 6.51381 2.66515 3.19443 -0.006659 -0.056362 -0.037585 6.84168 3.70481 5.39296 -0.000796 -0.011351 0.060551 1.07267 4.92080 7.41243 -0.020550 -0.029188 0.008355 3.22486 5.57678 8.46450 -0.027847 0.008685 -0.012513 4.16098 7.05292 3.27895 0.035610 0.026490 -0.040638 6.52405 6.84120 2.66307 -0.011918 -0.013131 -0.007355 5.87721 7.01315 4.99550 -0.017975 -0.071998 -0.022162 3.40910 6.85284 6.02585 0.218781 0.103470 0.049364 ----------------------------------------------------------------------------------- total drift: 0.015227 0.012885 0.025240 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4045518755 eV energy without entropy= -90.4232282938 energy(sigma->0) = -90.41077735 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.976 0.005 4.216 2 1.234 2.975 0.005 4.215 3 1.236 2.974 0.005 4.215 4 1.244 2.948 0.010 4.202 5 0.671 0.956 0.306 1.933 6 0.671 0.961 0.311 1.943 7 0.674 0.958 0.297 1.929 8 0.686 0.979 0.204 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 161.572 User time (sec): 160.672 System time (sec): 0.900 Elapsed time (sec): 161.763 Maximum memory used (kb): 887256. Average memory used (kb): N/A Minor page faults: 135240 Major page faults: 0 Voluntary context switches: 3721