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 03:51:27 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 0.464 0.247 0.486- 6 1.64 5 1.65 2 0.535 0.496 0.412- 6 1.63 8 1.65 3 0.303 0.354 0.677- 5 1.63 7 1.64 4 0.301 0.592 0.571- 18 0.96 7 1.64 5 0.325 0.231 0.573- 10 1.49 9 1.49 3 1.63 1 1.65 6 0.589 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.258 0.509 0.707- 14 1.48 13 1.49 3 1.64 4 1.64 8 0.554 0.660 0.399- 16 1.50 17 1.51 15 1.52 2 1.65 9 0.337 0.105 0.652- 5 1.49 10 0.216 0.220 0.473- 5 1.49 11 0.648 0.290 0.319- 6 1.48 12 0.692 0.346 0.551- 6 1.49 13 0.112 0.520 0.733- 7 1.49 14 0.343 0.554 0.820- 7 1.48 15 0.423 0.734 0.416- 8 1.52 16 0.607 0.691 0.262- 8 1.50 17 0.649 0.711 0.505- 8 1.51 18 0.254 0.666 0.532- 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) 0.464320190 0.247314470 0.486435790 0.535451960 0.496330280 0.412232280 0.302539050 0.354339310 0.677395860 0.301147770 0.591714850 0.571341870 0.325277220 0.230773520 0.572947030 0.588914940 0.345292980 0.443065060 0.258313700 0.509163910 0.706811210 0.554353030 0.660027520 0.399224280 0.337220450 0.105161950 0.652097800 0.215864000 0.219980440 0.472932170 0.647951960 0.289702140 0.319126040 0.691757710 0.345835090 0.550679330 0.111584060 0.520267960 0.732741680 0.342752020 0.554171430 0.819699280 0.423066840 0.733977780 0.415827500 0.606670780 0.691340750 0.261795660 0.648836620 0.711423620 0.504810420 0.254063740 0.665699850 0.531894790 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) 0.46432019 0.24731447 0.48643579 0.53545196 0.49633028 0.41223228 0.30253905 0.35433931 0.67739586 0.30114777 0.59171485 0.57134187 0.32527722 0.23077352 0.57294703 0.58891494 0.34529298 0.44306506 0.25831370 0.50916391 0.70681121 0.55435303 0.66002752 0.39922428 0.33722045 0.10516195 0.65209780 0.21586400 0.21998044 0.47293217 0.64795196 0.28970214 0.31912604 0.69175771 0.34583509 0.55067933 0.11158406 0.52026796 0.73274168 0.34275202 0.55417143 0.81969928 0.42306684 0.73397778 0.41582750 0.60667078 0.69134075 0.26179566 0.64883662 0.71142362 0.50481042 0.25406374 0.66569985 0.53189479 position of ions in cartesian coordinates (Angst): 4.64320190 2.47314470 4.86435790 5.35451960 4.96330280 4.12232280 3.02539050 3.54339310 6.77395860 3.01147770 5.91714850 5.71341870 3.25277220 2.30773520 5.72947030 5.88914940 3.45292980 4.43065060 2.58313700 5.09163910 7.06811210 5.54353030 6.60027520 3.99224280 3.37220450 1.05161950 6.52097800 2.15864000 2.19980440 4.72932170 6.47951960 2.89702140 3.19126040 6.91757710 3.45835090 5.50679330 1.11584060 5.20267960 7.32741680 3.42752020 5.54171430 8.19699280 4.23066840 7.33977780 4.15827500 6.06670780 6.91340750 2.61795660 6.48836620 7.11423620 5.04810420 2.54063740 6.65699850 5.31894790 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4064 (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 : 640 total energy-change (2. order) : 0.3640072E+03 (-0.1435482E+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 = 967.88190776 -Hartree energ DENC = -2761.21816266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95883775 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00373365 eigenvalues EBANDS = -275.33648459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.00718260 eV energy without entropy = 364.01091625 energy(sigma->0) = 364.00842715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3630734E+03 (-0.3502247E+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 = 967.88190776 -Hartree energ DENC = -2761.21816266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95883775 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00848129 eigenvalues EBANDS = -638.42206288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.93381926 eV energy without entropy = 0.92533797 energy(sigma->0) = 0.93099216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9676478E+02 (-0.9644386E+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 = 967.88190776 -Hartree energ DENC = -2761.21816266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95883775 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02373861 eigenvalues EBANDS = -735.20209633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.83095688 eV energy without entropy = -95.85469549 energy(sigma->0) = -95.83886975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4318202E+01 (-0.4308384E+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 = 967.88190776 -Hartree energ DENC = -2761.21816266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95883775 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03275271 eigenvalues EBANDS = -739.52931239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14915883 eV energy without entropy = -100.18191154 energy(sigma->0) = -100.16007640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8166395E-01 (-0.8163270E-01) number of electron 49.9999968 magnetization augmentation part 2.6869398 magnetization Broyden mixing: rms(total) = 0.22305E+01 rms(broyden)= 0.22294E+01 rms(prec ) = 0.27434E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2761.21816266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95883775 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03213425 eigenvalues EBANDS = -739.61035787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23082278 eV energy without entropy = -100.26295703 energy(sigma->0) = -100.24153419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8679350E+01 (-0.3083714E+01) number of electron 49.9999973 magnetization augmentation part 2.1254200 magnetization Broyden mixing: rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01 rms(prec ) = 0.13014E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1725 1.1725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2865.33411600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68024540 PAW double counting = 3111.77918678 -3050.21285445 entropy T*S EENTRO = 0.02825092 eigenvalues EBANDS = -632.00924482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55147323 eV energy without entropy = -91.57972415 energy(sigma->0) = -91.56089020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8498667E+00 (-0.1791983E+00) number of electron 49.9999973 magnetization augmentation part 2.0381851 magnetization Broyden mixing: rms(total) = 0.48221E+00 rms(broyden)= 0.48214E+00 rms(prec ) = 0.59157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 1.1334 1.4043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2892.57285581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78889686 PAW double counting = 4739.96183382 -4678.52091476 entropy T*S EENTRO = 0.02661966 eigenvalues EBANDS = -605.90224528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70160656 eV energy without entropy = -90.72822622 energy(sigma->0) = -90.71047978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4013683E+00 (-0.5457494E-01) number of electron 49.9999972 magnetization augmentation part 2.0593707 magnetization Broyden mixing: rms(total) = 0.16547E+00 rms(broyden)= 0.16545E+00 rms(prec ) = 0.23153E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 2.1820 1.1041 1.1041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2908.60243844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05321207 PAW double counting = 5468.27837120 -5406.84763169 entropy T*S EENTRO = 0.02745125 eigenvalues EBANDS = -590.72626159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30023824 eV energy without entropy = -90.32768950 energy(sigma->0) = -90.30938866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9709828E-01 (-0.1353627E-01) number of electron 49.9999972 magnetization augmentation part 2.0628737 magnetization Broyden mixing: rms(total) = 0.43438E-01 rms(broyden)= 0.43417E-01 rms(prec ) = 0.91772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 2.3628 1.1121 1.1121 1.3662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2925.09207967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06735499 PAW double counting = 5764.41166441 -5703.03426691 entropy T*S EENTRO = 0.02690612 eigenvalues EBANDS = -575.09977786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20313997 eV energy without entropy = -90.23004609 energy(sigma->0) = -90.21210867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8991094E-02 (-0.4398890E-02) number of electron 49.9999972 magnetization augmentation part 2.0524163 magnetization Broyden mixing: rms(total) = 0.32930E-01 rms(broyden)= 0.32916E-01 rms(prec ) = 0.59968E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 2.2559 2.2559 0.9030 1.1183 1.1183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2933.78572194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42377160 PAW double counting = 5799.61224028 -5738.24743655 entropy T*S EENTRO = 0.02716920 eigenvalues EBANDS = -566.74123042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19414887 eV energy without entropy = -90.22131807 energy(sigma->0) = -90.20320527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3956688E-02 (-0.6445729E-03) number of electron 49.9999972 magnetization augmentation part 2.0554100 magnetization Broyden mixing: rms(total) = 0.11844E-01 rms(broyden)= 0.11840E-01 rms(prec ) = 0.33799E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 2.4731 2.4731 1.1749 1.1749 0.9248 0.9824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2935.79549515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39824300 PAW double counting = 5742.87580102 -5681.47450546 entropy T*S EENTRO = 0.02672174 eigenvalues EBANDS = -564.74592966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19810556 eV energy without entropy = -90.22482730 energy(sigma->0) = -90.20701281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3481429E-02 (-0.5638909E-03) number of electron 49.9999972 magnetization augmentation part 2.0586671 magnetization Broyden mixing: rms(total) = 0.14840E-01 rms(broyden)= 0.14835E-01 rms(prec ) = 0.26210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 2.7675 2.5362 1.1208 1.1208 0.9212 0.9962 0.9962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2938.29227876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45259421 PAW double counting = 5732.88766692 -5671.47084633 entropy T*S EENTRO = 0.02685032 eigenvalues EBANDS = -562.32263230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20158699 eV energy without entropy = -90.22843731 energy(sigma->0) = -90.21053710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.2730258E-02 (-0.2624017E-03) number of electron 49.9999972 magnetization augmentation part 2.0550626 magnetization Broyden mixing: rms(total) = 0.70961E-02 rms(broyden)= 0.70890E-02 rms(prec ) = 0.15724E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6437 3.5229 2.3074 2.3074 1.0997 1.0997 0.9412 0.9354 0.9354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2939.87225723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49167512 PAW double counting = 5735.42249934 -5674.00830114 entropy T*S EENTRO = 0.02705518 eigenvalues EBANDS = -560.78204748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20431725 eV energy without entropy = -90.23137243 energy(sigma->0) = -90.21333564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4116639E-02 (-0.1263633E-03) number of electron 49.9999972 magnetization augmentation part 2.0548179 magnetization Broyden mixing: rms(total) = 0.60794E-02 rms(broyden)= 0.60783E-02 rms(prec ) = 0.97613E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7168 4.5116 2.4840 2.3661 1.1745 1.1745 1.0322 0.9082 0.9000 0.9000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.29836302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51531516 PAW double counting = 5738.76559278 -5677.34578057 entropy T*S EENTRO = 0.02698341 eigenvalues EBANDS = -559.38924059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20843389 eV energy without entropy = -90.23541730 energy(sigma->0) = -90.21742836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2233272E-02 (-0.2714747E-04) number of electron 49.9999972 magnetization augmentation part 2.0550481 magnetization Broyden mixing: rms(total) = 0.33007E-02 rms(broyden)= 0.33002E-02 rms(prec ) = 0.57114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8093 5.4634 2.5906 2.3817 1.5946 0.9816 0.9816 1.1134 1.1134 0.9365 0.9365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.56533689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51040510 PAW double counting = 5734.71726032 -5673.29886695 entropy T*S EENTRO = 0.02700360 eigenvalues EBANDS = -559.11819130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21066716 eV energy without entropy = -90.23767076 energy(sigma->0) = -90.21966836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.1909193E-02 (-0.4629443E-04) number of electron 49.9999972 magnetization augmentation part 2.0558734 magnetization Broyden mixing: rms(total) = 0.28581E-02 rms(broyden)= 0.28551E-02 rms(prec ) = 0.41742E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8105 5.8928 2.8269 2.2701 1.7769 1.0069 1.0069 1.1634 1.1634 0.9475 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.58292351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49969527 PAW double counting = 5732.50669576 -5671.08791082 entropy T*S EENTRO = 0.02693915 eigenvalues EBANDS = -559.09213115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21257635 eV energy without entropy = -90.23951550 energy(sigma->0) = -90.22155607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.7419888E-03 (-0.1162446E-04) number of electron 49.9999972 magnetization augmentation part 2.0561676 magnetization Broyden mixing: rms(total) = 0.17130E-02 rms(broyden)= 0.17122E-02 rms(prec ) = 0.25003E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8261 6.3710 3.0132 2.2531 2.2531 1.0297 1.0297 1.1788 1.1788 0.8785 0.8785 0.9987 0.8497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.51626456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49391456 PAW double counting = 5733.12260637 -5671.70286289 entropy T*S EENTRO = 0.02693191 eigenvalues EBANDS = -559.15470269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21331834 eV energy without entropy = -90.24025026 energy(sigma->0) = -90.22229565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3519269E-03 (-0.4979093E-05) number of electron 49.9999972 magnetization augmentation part 2.0560444 magnetization Broyden mixing: rms(total) = 0.11357E-02 rms(broyden)= 0.11352E-02 rms(prec ) = 0.16084E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8828 6.8043 3.5792 2.4487 2.2921 1.5329 1.1044 1.1044 0.9330 0.9330 0.9232 0.9232 0.9492 0.9492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.54131925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49421717 PAW double counting = 5734.56044611 -5673.14112419 entropy T*S EENTRO = 0.02695976 eigenvalues EBANDS = -559.12990882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21367027 eV energy without entropy = -90.24063003 energy(sigma->0) = -90.22265685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.2224642E-03 (-0.2781977E-05) number of electron 49.9999972 magnetization augmentation part 2.0558033 magnetization Broyden mixing: rms(total) = 0.36487E-03 rms(broyden)= 0.36425E-03 rms(prec ) = 0.60180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9397 7.3692 4.0598 2.6100 2.3270 1.6877 1.1643 1.1643 1.1040 0.9326 0.9326 0.9879 0.9879 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.57784066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49625821 PAW double counting = 5736.28471987 -5674.86588127 entropy T*S EENTRO = 0.02696513 eigenvalues EBANDS = -559.09517295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21389273 eV energy without entropy = -90.24085786 energy(sigma->0) = -90.22288111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.1141558E-03 (-0.1426392E-05) number of electron 49.9999972 magnetization augmentation part 2.0556527 magnetization Broyden mixing: rms(total) = 0.35673E-03 rms(broyden)= 0.35647E-03 rms(prec ) = 0.48033E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9940 7.5459 4.5971 2.6725 2.5648 1.9601 1.6096 0.9947 0.9947 1.1081 1.1081 0.9792 0.9792 0.9216 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.58350993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49695531 PAW double counting = 5736.38860856 -5674.97005036 entropy T*S EENTRO = 0.02696573 eigenvalues EBANDS = -559.09003516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21400689 eV energy without entropy = -90.24097262 energy(sigma->0) = -90.22299546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4530252E-04 (-0.6945419E-06) number of electron 49.9999972 magnetization augmentation part 2.0556495 magnetization Broyden mixing: rms(total) = 0.20232E-03 rms(broyden)= 0.20227E-03 rms(prec ) = 0.26231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9750 7.7275 4.8019 2.7374 2.6263 2.1641 1.6017 1.0139 1.0139 1.1063 1.1063 0.9329 0.9329 1.0143 1.0143 0.9031 0.9031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.57059065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49636145 PAW double counting = 5735.72793336 -5674.30919062 entropy T*S EENTRO = 0.02696473 eigenvalues EBANDS = -559.10258942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21405219 eV energy without entropy = -90.24101692 energy(sigma->0) = -90.22304043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.7536977E-05 (-0.2149413E-06) number of electron 49.9999972 magnetization augmentation part 2.0556495 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 967.88190776 -Hartree energ DENC = -2941.56573158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49616106 PAW double counting = 5735.53222255 -5674.11339935 entropy T*S EENTRO = 0.02696563 eigenvalues EBANDS = -559.10733699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21405973 eV energy without entropy = -90.24102536 energy(sigma->0) = -90.22304827 -------------------------------------------------------------------------------------------------------- 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 -79.6271 2 -79.6199 3 -79.5985 4 -79.4830 5 -93.0592 6 -93.0620 7 -92.8857 8 -92.7291 9 -39.5923 10 -39.6193 11 -39.6070 12 -39.6778 13 -39.5326 14 -39.3891 15 -39.4970 16 -39.5256 17 -39.5799 18 -44.0063 E-fermi : -5.7023 XC(G=0): -2.6492 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1865 2.00000 2 -23.8942 2.00000 3 -23.5943 2.00000 4 -23.2623 2.00000 5 -14.0842 2.00000 6 -13.4239 2.00000 7 -12.5936 2.00000 8 -11.4989 2.00000 9 -10.4377 2.00000 10 -9.8348 2.00000 11 -9.3542 2.00000 12 -9.2596 2.00000 13 -8.8260 2.00000 14 -8.7585 2.00000 15 -8.3503 2.00000 16 -8.0583 2.00000 17 -7.8020 2.00000 18 -7.2349 2.00000 19 -7.1559 2.00000 20 -6.9368 2.00000 21 -6.7032 2.00000 22 -6.3586 2.00004 23 -6.1666 2.00495 24 -5.9197 2.06391 25 -5.8454 1.93006 26 -0.0442 0.00000 27 0.1999 0.00000 28 0.5142 0.00000 29 0.6411 0.00000 30 0.9710 0.00000 31 1.1500 0.00000 32 1.4175 0.00000 33 1.5156 0.00000 34 1.5837 0.00000 35 1.7729 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1871 2.00000 2 -23.8946 2.00000 3 -23.5948 2.00000 4 -23.2627 2.00000 5 -14.0844 2.00000 6 -13.4242 2.00000 7 -12.5941 2.00000 8 -11.4997 2.00000 9 -10.4365 2.00000 10 -9.8356 2.00000 11 -9.3574 2.00000 12 -9.2595 2.00000 13 -8.8254 2.00000 14 -8.7579 2.00000 15 -8.3507 2.00000 16 -8.0594 2.00000 17 -7.8028 2.00000 18 -7.2354 2.00000 19 -7.1566 2.00000 20 -6.9390 2.00000 21 -6.7036 2.00000 22 -6.3607 2.00003 23 -6.1673 2.00488 24 -5.9172 2.06246 25 -5.8497 1.94406 26 0.1469 0.00000 27 0.2740 0.00000 28 0.5001 0.00000 29 0.5678 0.00000 30 0.8514 0.00000 31 1.0165 0.00000 32 1.2663 0.00000 33 1.4398 0.00000 34 1.5960 0.00000 35 1.7214 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1869 2.00000 2 -23.8945 2.00000 3 -23.5947 2.00000 4 -23.2629 2.00000 5 -14.0839 2.00000 6 -13.4242 2.00000 7 -12.5957 2.00000 8 -11.4996 2.00000 9 -10.4328 2.00000 10 -9.8376 2.00000 11 -9.3574 2.00000 12 -9.2633 2.00000 13 -8.8259 2.00000 14 -8.7535 2.00000 15 -8.3520 2.00000 16 -8.0607 2.00000 17 -7.8055 2.00000 18 -7.2330 2.00000 19 -7.1571 2.00000 20 -6.9376 2.00000 21 -6.7033 2.00000 22 -6.3545 2.00004 23 -6.1713 2.00450 24 -5.9215 2.06487 25 -5.8420 1.91870 26 0.0165 0.00000 27 0.2592 0.00000 28 0.4659 0.00000 29 0.6980 0.00000 30 0.9342 0.00000 31 1.0540 0.00000 32 1.1438 0.00000 33 1.5662 0.00000 34 1.6737 0.00000 35 1.7505 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1870 2.00000 2 -23.8946 2.00000 3 -23.5947 2.00000 4 -23.2629 2.00000 5 -14.0844 2.00000 6 -13.4242 2.00000 7 -12.5941 2.00000 8 -11.4996 2.00000 9 -10.4377 2.00000 10 -9.8353 2.00000 11 -9.3546 2.00000 12 -9.2604 2.00000 13 -8.8261 2.00000 14 -8.7589 2.00000 15 -8.3501 2.00000 16 -8.0602 2.00000 17 -7.8023 2.00000 18 -7.2356 2.00000 19 -7.1566 2.00000 20 -6.9378 2.00000 21 -6.7038 2.00000 22 -6.3587 2.00004 23 -6.1674 2.00487 24 -5.9205 2.06435 25 -5.8466 1.93411 26 0.0204 0.00000 27 0.2199 0.00000 28 0.5449 0.00000 29 0.6960 0.00000 30 0.7492 0.00000 31 1.2800 0.00000 32 1.3448 0.00000 33 1.4108 0.00000 34 1.5628 0.00000 35 1.6836 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1868 2.00000 2 -23.8946 2.00000 3 -23.5947 2.00000 4 -23.2629 2.00000 5 -14.0838 2.00000 6 -13.4242 2.00000 7 -12.5956 2.00000 8 -11.4997 2.00000 9 -10.4313 2.00000 10 -9.8380 2.00000 11 -9.3600 2.00000 12 -9.2626 2.00000 13 -8.8250 2.00000 14 -8.7523 2.00000 15 -8.3518 2.00000 16 -8.0610 2.00000 17 -7.8057 2.00000 18 -7.2327 2.00000 19 -7.1571 2.00000 20 -6.9389 2.00000 21 -6.7029 2.00000 22 -6.3560 2.00004 23 -6.1713 2.00451 24 -5.9184 2.06316 25 -5.8453 1.93000 26 0.2108 0.00000 27 0.3051 0.00000 28 0.5266 0.00000 29 0.5862 0.00000 30 0.7996 0.00000 31 1.0513 0.00000 32 1.1887 0.00000 33 1.3574 0.00000 34 1.4623 0.00000 35 1.7059 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1869 2.00000 2 -23.8945 2.00000 3 -23.5947 2.00000 4 -23.2629 2.00000 5 -14.0839 2.00000 6 -13.4241 2.00000 7 -12.5957 2.00000 8 -11.4995 2.00000 9 -10.4324 2.00000 10 -9.8377 2.00000 11 -9.3573 2.00000 12 -9.2636 2.00000 13 -8.8256 2.00000 14 -8.7533 2.00000 15 -8.3512 2.00000 16 -8.0619 2.00000 17 -7.8054 2.00000 18 -7.2329 2.00000 19 -7.1567 2.00000 20 -6.9376 2.00000 21 -6.7030 2.00000 22 -6.3540 2.00004 23 -6.1717 2.00447 24 -5.9216 2.06490 25 -5.8426 1.92073 26 0.0428 0.00000 27 0.2775 0.00000 28 0.5414 0.00000 29 0.7033 0.00000 30 0.8910 0.00000 31 0.9997 0.00000 32 1.3121 0.00000 33 1.4453 0.00000 34 1.5245 0.00000 35 1.5979 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1870 2.00000 2 -23.8946 2.00000 3 -23.5946 2.00000 4 -23.2628 2.00000 5 -14.0844 2.00000 6 -13.4242 2.00000 7 -12.5941 2.00000 8 -11.4998 2.00000 9 -10.4361 2.00000 10 -9.8357 2.00000 11 -9.3572 2.00000 12 -9.2598 2.00000 13 -8.8251 2.00000 14 -8.7578 2.00000 15 -8.3501 2.00000 16 -8.0605 2.00000 17 -7.8026 2.00000 18 -7.2350 2.00000 19 -7.1565 2.00000 20 -6.9393 2.00000 21 -6.7034 2.00000 22 -6.3601 2.00003 23 -6.1672 2.00489 24 -5.9175 2.06261 25 -5.8501 1.94525 26 0.1403 0.00000 27 0.3186 0.00000 28 0.5531 0.00000 29 0.6847 0.00000 30 0.8440 0.00000 31 1.0008 0.00000 32 1.2422 0.00000 33 1.3762 0.00000 34 1.4746 0.00000 35 1.6462 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1865 2.00000 2 -23.8941 2.00000 3 -23.5943 2.00000 4 -23.2625 2.00000 5 -14.0837 2.00000 6 -13.4239 2.00000 7 -12.5954 2.00000 8 -11.4993 2.00000 9 -10.4308 2.00000 10 -9.8379 2.00000 11 -9.3597 2.00000 12 -9.2626 2.00000 13 -8.8243 2.00000 14 -8.7520 2.00000 15 -8.3508 2.00000 16 -8.0618 2.00000 17 -7.8051 2.00000 18 -7.2318 2.00000 19 -7.1561 2.00000 20 -6.9385 2.00000 21 -6.7021 2.00000 22 -6.3551 2.00004 23 -6.1711 2.00452 24 -5.9180 2.06293 25 -5.8453 1.93002 26 0.1996 0.00000 27 0.3312 0.00000 28 0.5684 0.00000 29 0.6199 0.00000 30 0.8690 0.00000 31 1.0993 0.00000 32 1.2152 0.00000 33 1.3454 0.00000 34 1.4587 0.00000 35 1.6345 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 13.670 -16.749 -0.039 -0.021 0.006 0.049 0.026 -0.007 -16.749 20.552 0.050 0.026 -0.007 -0.063 -0.033 0.009 -0.039 0.050 -10.244 0.018 -0.049 12.653 -0.025 0.065 -0.021 0.026 0.018 -10.239 0.059 -0.025 12.647 -0.079 0.006 -0.007 -0.049 0.059 -10.325 0.065 -0.079 12.762 0.049 -0.063 12.653 -0.025 0.065 -15.547 0.033 -0.088 0.026 -0.033 -0.025 12.647 -0.079 0.033 -15.539 0.106 -0.007 0.009 0.065 -0.079 12.762 -0.088 0.106 -15.693 total augmentation occupancy for first ion, spin component: 1 3.008 0.571 0.136 0.070 -0.022 0.055 0.028 -0.009 0.571 0.139 0.128 0.067 -0.019 0.025 0.013 -0.004 0.136 0.128 2.281 -0.039 0.097 0.289 -0.026 0.067 0.070 0.067 -0.039 2.277 -0.119 -0.025 0.283 -0.082 -0.022 -0.019 0.097 -0.119 2.448 0.067 -0.082 0.402 0.055 0.025 0.289 -0.025 0.067 0.041 -0.008 0.019 0.028 0.013 -0.026 0.283 -0.082 -0.008 0.041 -0.023 -0.009 -0.004 0.067 -0.082 0.402 0.019 -0.023 0.074 ------------------------ 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 97.84375 1096.96020 -226.92416 -32.44823 -143.80892 -641.06186 Hartree 854.58762 1497.18907 589.78853 -16.08245 -82.01839 -469.74337 E(xc) -204.34036 -203.44465 -204.48437 -0.07740 -0.24780 -0.36747 Local -1540.48029 -3139.55950 -954.17139 40.36470 214.57788 1101.59490 n-local 15.28768 15.56692 16.54623 -0.61312 0.16177 0.74467 augment 7.95185 6.30212 7.90911 0.62597 0.59833 0.17457 Kinetic 758.39610 716.50329 761.29858 8.34310 10.41525 8.17978 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2205810 -2.9495000 -2.5044268 0.1125623 -0.3218829 -0.4787770 in kB -5.1599419 -4.7256221 -4.0125359 0.1803448 -0.5157135 -0.7670857 external PRESSURE = -4.6326999 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 ----------------------------------------------------------------------------------------------- -.476E+02 0.178E+03 0.675E+02 0.500E+02 -.194E+03 -.760E+02 -.228E+01 0.162E+02 0.858E+01 0.336E-03 -.103E-02 -.181E-03 -.516E+02 -.525E+02 0.104E+03 0.368E+02 0.509E+02 -.108E+03 0.149E+02 0.192E+01 0.380E+01 0.212E-03 0.282E-03 -.174E-03 0.629E+02 0.814E+02 -.166E+03 -.580E+02 -.871E+02 0.181E+03 -.501E+01 0.538E+01 -.150E+02 -.143E-03 -.179E-03 0.298E-03 0.509E+02 -.133E+03 0.321E+02 -.215E+02 0.118E+03 -.425E+02 -.293E+02 0.155E+02 0.104E+02 0.350E-03 0.209E-03 0.102E-03 0.983E+02 0.150E+03 -.109E+01 -.101E+03 -.153E+03 0.517E+00 0.239E+01 0.266E+01 0.490E+00 -.258E-03 -.928E-04 0.341E-03 -.163E+03 0.641E+02 0.379E+02 0.167E+03 -.650E+02 -.387E+02 -.407E+01 0.822E+00 0.703E+00 0.364E-03 0.134E-03 -.223E-03 0.957E+02 -.696E+02 -.155E+03 -.964E+02 0.719E+02 0.157E+03 0.696E+00 -.210E+01 -.187E+01 0.859E-04 -.177E-03 -.352E-04 -.549E+02 -.145E+03 0.493E+02 0.559E+02 0.149E+03 -.500E+02 -.122E+01 -.381E+01 0.771E+00 -.339E-04 0.284E-04 -.191E-05 0.500E+01 0.443E+02 -.252E+02 -.475E+01 -.469E+02 0.269E+02 -.267E+00 0.267E+01 -.168E+01 -.161E-04 -.936E-04 0.191E-05 0.421E+02 0.193E+02 0.297E+02 -.445E+02 -.195E+02 -.318E+02 0.230E+01 0.246E+00 0.216E+01 -.481E-04 -.577E-04 -.203E-04 -.303E+02 0.221E+02 0.405E+02 0.316E+02 -.234E+02 -.433E+02 -.128E+01 0.120E+01 0.268E+01 0.543E-04 -.943E-04 -.272E-05 -.447E+02 0.733E+01 -.270E+02 0.469E+02 -.726E+01 0.294E+02 -.219E+01 0.146E-01 -.226E+01 0.795E-04 -.507E-04 -.198E-04 0.471E+02 -.907E+01 -.207E+02 -.501E+02 0.926E+01 0.213E+02 0.307E+01 -.229E+00 -.536E+00 -.586E-04 -.114E-04 0.245E-04 -.145E+02 -.201E+02 -.469E+02 0.163E+02 0.211E+02 0.495E+02 -.188E+01 -.977E+00 -.243E+01 0.169E-04 0.329E-04 0.252E-04 0.176E+02 -.365E+02 0.131E+02 -.197E+02 0.378E+02 -.130E+02 0.252E+01 -.144E+01 -.357E+00 0.399E-04 0.937E-04 0.171E-04 -.181E+02 -.198E+02 0.383E+02 0.191E+02 0.204E+02 -.409E+02 -.103E+01 -.642E+00 0.278E+01 -.683E-05 0.760E-04 0.186E-04 -.315E+02 -.261E+02 -.201E+02 0.333E+02 0.270E+02 0.221E+02 -.186E+01 -.105E+01 -.212E+01 -.581E-04 0.638E-04 -.337E-04 0.573E+02 -.842E+02 0.401E+02 -.616E+02 0.909E+02 -.438E+02 0.400E+01 -.660E+01 0.370E+01 0.423E-04 0.491E-04 0.345E-04 ----------------------------------------------------------------------------------------------- 0.206E+02 -.297E+02 -.979E+01 -.497E-13 -.284E-13 0.000E+00 -.205E+02 0.297E+02 0.978E+01 0.957E-03 -.816E-03 0.172E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64320 2.47314 4.86436 0.136002 0.167636 0.067425 5.35452 4.96330 4.12232 0.102296 0.289644 -0.025817 3.02539 3.54339 6.77396 -0.102063 -0.358105 0.063587 3.01148 5.91715 5.71342 0.079685 -0.051311 -0.000634 3.25277 2.30774 5.72947 0.178461 -0.140647 -0.085916 5.88915 3.45293 4.43065 -0.107078 -0.120579 -0.068170 2.58314 5.09164 7.06811 0.013029 0.133791 -0.098673 5.54353 6.60028 3.99224 -0.243015 0.254507 0.029986 3.37220 1.05162 6.52098 -0.019068 0.046852 0.021065 2.15864 2.19980 4.72932 -0.144576 0.072442 0.032546 6.47952 2.89702 3.19126 0.008332 -0.085723 -0.129638 6.91758 3.45835 5.50679 -0.023105 0.080738 0.124088 1.11584 5.20268 7.32742 0.070261 -0.039346 0.047873 3.42752 5.54171 8.19699 -0.083114 0.034558 0.179242 4.23067 7.33978 4.15827 0.450311 -0.236206 -0.201883 6.06671 6.91341 2.61796 0.031432 -0.063158 0.182416 6.48837 7.11424 5.04810 -0.092643 -0.136750 -0.183924 2.54064 6.65700 5.31895 -0.255147 0.151655 0.046428 ----------------------------------------------------------------------------------- total drift: 0.017426 0.002314 -0.004018 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2140597271 eV energy without entropy= -90.2410253583 energy(sigma->0) = -90.22304827 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.972 0.005 4.213 2 1.232 2.977 0.005 4.214 3 1.234 2.985 0.005 4.223 4 1.240 2.970 0.010 4.220 5 0.670 0.957 0.310 1.937 6 0.669 0.961 0.313 1.943 7 0.674 0.966 0.308 1.948 8 0.682 0.958 0.198 1.837 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.154 0.001 0.000 0.155 15 0.149 0.001 0.000 0.150 16 0.149 0.001 0.000 0.150 17 0.149 0.001 0.000 0.149 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.16 15.76 1.15 26.06 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.090 User time (sec): 158.895 System time (sec): 1.196 Elapsed time (sec): 160.280 Maximum memory used (kb): 890420. Average memory used (kb): N/A Minor page faults: 128532 Major page faults: 0 Voluntary context switches: 4213