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 06:31:44 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 0.474 0.229 0.496- 5 1.64 6 1.65 2 0.597 0.461 0.424- 6 1.64 8 1.64 3 0.309 0.349 0.677- 7 1.65 5 1.65 4 0.352 0.549 0.503- 7 1.65 8 1.65 5 0.334 0.217 0.581- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.301 0.452- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.291 0.511 0.651- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.496 0.591 0.434- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.344 0.099 0.670- 5 1.48 10 0.222 0.205 0.484- 5 1.49 11 0.660 0.234 0.327- 6 1.49 12 0.715 0.288 0.563- 6 1.49 13 0.148 0.550 0.649- 7 1.49 14 0.367 0.580 0.759- 7 1.49 15 0.343 0.918 0.502- 18 0.75 16 0.469 0.637 0.296- 8 1.48 17 0.559 0.693 0.522- 8 1.49 18 0.314 0.862 0.542- 15 0.75 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) 0.474088430 0.228852480 0.496034500 0.597301990 0.461424470 0.423915570 0.308521680 0.348813380 0.676742710 0.351627370 0.549014670 0.502564450 0.334190040 0.216750770 0.581131020 0.615660830 0.300648060 0.452341610 0.291115850 0.510669610 0.650996110 0.496148640 0.590549860 0.434187790 0.343736350 0.098541930 0.670269050 0.221737740 0.205196630 0.483854980 0.660326540 0.233934290 0.326913130 0.715093830 0.288239860 0.562743240 0.147845990 0.550242150 0.649376220 0.367473690 0.579884180 0.758566780 0.342666840 0.918149840 0.502126460 0.469423010 0.636614180 0.295654830 0.558885730 0.693429010 0.521645410 0.314241370 0.861562460 0.541993910 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) 0.47408843 0.22885248 0.49603450 0.59730199 0.46142447 0.42391557 0.30852168 0.34881338 0.67674271 0.35162737 0.54901467 0.50256445 0.33419004 0.21675077 0.58113102 0.61566083 0.30064806 0.45234161 0.29111585 0.51066961 0.65099611 0.49614864 0.59054986 0.43418779 0.34373635 0.09854193 0.67026905 0.22173774 0.20519663 0.48385498 0.66032654 0.23393429 0.32691313 0.71509383 0.28823986 0.56274324 0.14784599 0.55024215 0.64937622 0.36747369 0.57988418 0.75856678 0.34266684 0.91814984 0.50212646 0.46942301 0.63661418 0.29565483 0.55888573 0.69342901 0.52164541 0.31424137 0.86156246 0.54199391 position of ions in cartesian coordinates (Angst): 4.74088430 2.28852480 4.96034500 5.97301990 4.61424470 4.23915570 3.08521680 3.48813380 6.76742710 3.51627370 5.49014670 5.02564450 3.34190040 2.16750770 5.81131020 6.15660830 3.00648060 4.52341610 2.91115850 5.10669610 6.50996110 4.96148640 5.90549860 4.34187790 3.43736350 0.98541930 6.70269050 2.21737740 2.05196630 4.83854980 6.60326540 2.33934290 3.26913130 7.15093830 2.88239860 5.62743240 1.47845990 5.50242150 6.49376220 3.67473690 5.79884180 7.58566780 3.42666840 9.18149840 5.02126460 4.69423010 6.36614180 2.95654830 5.58885730 6.93429010 5.21645410 3.14241370 8.61562460 5.41993910 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4062 (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) : 0.3709201E+03 (-0.1432130E+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 = 1095.50140376 -Hartree energ DENC = -2887.44758188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13027298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00151675 eigenvalues EBANDS = -269.98726149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.92013462 eV energy without entropy = 370.92165136 energy(sigma->0) = 370.92064020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3672779E+03 (-0.3552287E+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 = 1095.50140376 -Hartree energ DENC = -2887.44758188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13027298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01196716 eigenvalues EBANDS = -637.27866767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.64221233 eV energy without entropy = 3.63024518 energy(sigma->0) = 3.63822328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1002403E+03 (-0.9994352E+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 = 1095.50140376 -Hartree energ DENC = -2887.44758188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13027298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01514069 eigenvalues EBANDS = -737.52212152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.59806798 eV energy without entropy = -96.61320867 energy(sigma->0) = -96.60311488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4486935E+01 (-0.4474984E+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 = 1095.50140376 -Hartree energ DENC = -2887.44758188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13027298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01861977 eigenvalues EBANDS = -742.01253605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.08500344 eV energy without entropy = -101.10362320 energy(sigma->0) = -101.09121002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8996279E-01 (-0.8990760E-01) number of electron 50.0000031 magnetization augmentation part 2.6913356 magnetization Broyden mixing: rms(total) = 0.22608E+01 rms(broyden)= 0.22599E+01 rms(prec ) = 0.27631E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -2887.44758188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13027298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830119 eigenvalues EBANDS = -742.10218027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.17496623 eV energy without entropy = -101.19326742 energy(sigma->0) = -101.18106662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8599975E+01 (-0.3073012E+01) number of electron 50.0000027 magnetization augmentation part 2.1224110 magnetization Broyden mixing: rms(total) = 0.11838E+01 rms(broyden)= 0.11835E+01 rms(prec ) = 0.13157E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1889 1.1889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -2988.77325532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93441885 PAW double counting = 3145.63711449 -3084.01083264 entropy T*S EENTRO = 0.01904817 eigenvalues EBANDS = -637.51803963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57499112 eV energy without entropy = -92.59403929 energy(sigma->0) = -92.58134051 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8458481E+00 (-0.1742210E+00) number of electron 50.0000027 magnetization augmentation part 2.0367835 magnetization Broyden mixing: rms(total) = 0.47924E+00 rms(broyden)= 0.47917E+00 rms(prec ) = 0.58285E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.1158 1.4395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3014.95388354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08726859 PAW double counting = 4842.08268888 -4780.57341870 entropy T*S EENTRO = 0.01732752 eigenvalues EBANDS = -612.52568071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72914302 eV energy without entropy = -91.74647054 energy(sigma->0) = -91.73491886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3721833E+00 (-0.5402352E-01) number of electron 50.0000027 magnetization augmentation part 2.0571452 magnetization Broyden mixing: rms(total) = 0.16181E+00 rms(broyden)= 0.16180E+00 rms(prec ) = 0.22086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1961 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3030.44975034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37507306 PAW double counting = 5604.79823992 -5543.29721369 entropy T*S EENTRO = 0.01543996 eigenvalues EBANDS = -597.93530360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35695974 eV energy without entropy = -91.37239970 energy(sigma->0) = -91.36210640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8123799E-01 (-0.1297483E-01) number of electron 50.0000026 magnetization augmentation part 2.0581042 magnetization Broyden mixing: rms(total) = 0.41975E-01 rms(broyden)= 0.41955E-01 rms(prec ) = 0.84588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5777 2.4420 1.0922 1.0922 1.6842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3046.22777032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37711371 PAW double counting = 5903.32762820 -5841.88201097 entropy T*S EENTRO = 0.01499408 eigenvalues EBANDS = -583.02223141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27572176 eV energy without entropy = -91.29071583 energy(sigma->0) = -91.28071978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8655561E-02 (-0.4022772E-02) number of electron 50.0000026 magnetization augmentation part 2.0485274 magnetization Broyden mixing: rms(total) = 0.28611E-01 rms(broyden)= 0.28601E-01 rms(prec ) = 0.51964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 2.4925 2.4925 0.9596 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3055.81914568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74971191 PAW double counting = 5915.87697689 -5854.44277224 entropy T*S EENTRO = 0.01540753 eigenvalues EBANDS = -573.78379957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26706620 eV energy without entropy = -91.28247373 energy(sigma->0) = -91.27220204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4431495E-02 (-0.1145057E-02) number of electron 50.0000026 magnetization augmentation part 2.0551472 magnetization Broyden mixing: rms(total) = 0.14370E-01 rms(broyden)= 0.14362E-01 rms(prec ) = 0.29669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6230 2.7395 2.0333 1.6799 0.9649 1.1603 1.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3057.39812587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67048415 PAW double counting = 5835.69814827 -5774.21963587 entropy T*S EENTRO = 0.01565925 eigenvalues EBANDS = -572.17458256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27149769 eV energy without entropy = -91.28715694 energy(sigma->0) = -91.27671744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2859821E-02 (-0.2340429E-03) number of electron 50.0000026 magnetization augmentation part 2.0546218 magnetization Broyden mixing: rms(total) = 0.92504E-02 rms(broyden)= 0.92498E-02 rms(prec ) = 0.18634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8091 3.7304 2.5607 2.0763 1.1507 1.1507 0.9644 1.0307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3060.17491933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76905310 PAW double counting = 5857.78228213 -5796.30355713 entropy T*S EENTRO = 0.01552128 eigenvalues EBANDS = -569.49929251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27435751 eV energy without entropy = -91.28987879 energy(sigma->0) = -91.27953127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3921150E-02 (-0.1703839E-03) number of electron 50.0000026 magnetization augmentation part 2.0532472 magnetization Broyden mixing: rms(total) = 0.52100E-02 rms(broyden)= 0.52074E-02 rms(prec ) = 0.94862E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7368 3.7751 2.4176 2.1956 0.9386 1.1295 1.1295 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.02355557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78491160 PAW double counting = 5854.01153421 -5792.52924083 entropy T*S EENTRO = 0.01549910 eigenvalues EBANDS = -567.67398213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27827866 eV energy without entropy = -91.29377776 energy(sigma->0) = -91.28344503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 789 total energy-change (2. order) :-0.2701410E-02 (-0.6475735E-04) number of electron 50.0000026 magnetization augmentation part 2.0540929 magnetization Broyden mixing: rms(total) = 0.37992E-02 rms(broyden)= 0.37974E-02 rms(prec ) = 0.65893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8645 5.1439 2.4645 2.4645 1.1347 1.1347 0.9167 1.2262 1.2262 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.31016608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78158599 PAW double counting = 5855.47983180 -5793.99775683 entropy T*S EENTRO = 0.01576496 eigenvalues EBANDS = -567.38679487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28098007 eV energy without entropy = -91.29674503 energy(sigma->0) = -91.28623506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1981488E-02 (-0.3972098E-04) number of electron 50.0000026 magnetization augmentation part 2.0530207 magnetization Broyden mixing: rms(total) = 0.33412E-02 rms(broyden)= 0.33396E-02 rms(prec ) = 0.49062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8811 5.8464 2.7404 2.1523 2.0100 1.1270 1.1270 0.9435 0.9435 0.9606 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.74224450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79125538 PAW double counting = 5861.46196347 -5799.98383027 entropy T*S EENTRO = 0.01576985 eigenvalues EBANDS = -566.96243044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28296156 eV energy without entropy = -91.29873141 energy(sigma->0) = -91.28821818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.9002698E-03 (-0.1523535E-04) number of electron 50.0000026 magnetization augmentation part 2.0529945 magnetization Broyden mixing: rms(total) = 0.14026E-02 rms(broyden)= 0.14014E-02 rms(prec ) = 0.24470E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9790 6.7506 3.0584 2.5008 1.9076 1.1720 1.1720 0.9442 1.1440 1.0789 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.70333735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78379213 PAW double counting = 5858.79847699 -5797.31928116 entropy T*S EENTRO = 0.01567696 eigenvalues EBANDS = -566.99574435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28386183 eV energy without entropy = -91.29953879 energy(sigma->0) = -91.28908748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.8060051E-03 (-0.1250189E-04) number of electron 50.0000026 magnetization augmentation part 2.0533053 magnetization Broyden mixing: rms(total) = 0.15214E-02 rms(broyden)= 0.15207E-02 rms(prec ) = 0.20056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9696 7.0276 3.3600 2.4955 2.1674 1.4966 0.9736 0.9736 1.1489 1.1489 0.9682 0.9682 0.9064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.64908941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78069844 PAW double counting = 5858.39956617 -5796.91911629 entropy T*S EENTRO = 0.01563601 eigenvalues EBANDS = -567.04891771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28466783 eV energy without entropy = -91.30030385 energy(sigma->0) = -91.28987984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2073675E-03 (-0.1537693E-05) number of electron 50.0000026 magnetization augmentation part 2.0533527 magnetization Broyden mixing: rms(total) = 0.10023E-02 rms(broyden)= 0.10022E-02 rms(prec ) = 0.12960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9976 7.2437 3.6147 2.4837 2.4837 1.5332 1.0941 1.0941 1.1629 1.1629 1.1276 1.1276 0.9201 0.9201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.62742882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77861540 PAW double counting = 5856.73477605 -5795.25402917 entropy T*S EENTRO = 0.01567053 eigenvalues EBANDS = -567.06903414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28487520 eV energy without entropy = -91.30054573 energy(sigma->0) = -91.29009871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1442054E-03 (-0.5054563E-05) number of electron 50.0000026 magnetization augmentation part 2.0532369 magnetization Broyden mixing: rms(total) = 0.81011E-03 rms(broyden)= 0.80904E-03 rms(prec ) = 0.10446E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0026 7.4169 4.2297 2.4976 2.4976 1.9542 1.1170 1.1170 1.1418 1.1418 1.0768 1.0768 0.9446 0.9124 0.9124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.62020192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77836517 PAW double counting = 5856.79682738 -5795.31620206 entropy T*S EENTRO = 0.01571256 eigenvalues EBANDS = -567.07607550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28501941 eV energy without entropy = -91.30073197 energy(sigma->0) = -91.29025693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2977667E-04 (-0.6197641E-06) number of electron 50.0000026 magnetization augmentation part 2.0532324 magnetization Broyden mixing: rms(total) = 0.35144E-03 rms(broyden)= 0.35133E-03 rms(prec ) = 0.45904E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9845 7.7240 4.4776 2.7729 2.3681 1.9650 1.0860 1.0860 1.1593 1.1593 1.0400 1.0400 0.9368 0.9368 1.0077 1.0077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.62154058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77896383 PAW double counting = 5857.15359521 -5795.67292686 entropy T*S EENTRO = 0.01568027 eigenvalues EBANDS = -567.07537601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28504918 eV energy without entropy = -91.30072946 energy(sigma->0) = -91.29027594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1611625E-04 (-0.4406088E-06) number of electron 50.0000026 magnetization augmentation part 2.0531789 magnetization Broyden mixing: rms(total) = 0.13622E-03 rms(broyden)= 0.13590E-03 rms(prec ) = 0.20404E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9952 7.8197 4.7204 2.6957 2.5938 1.8483 1.8483 1.1195 1.1195 1.1264 1.1264 1.0556 1.0556 0.9238 0.9238 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.62849825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77949379 PAW double counting = 5857.26823570 -5795.78774457 entropy T*S EENTRO = 0.01568191 eigenvalues EBANDS = -567.06878883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28506530 eV energy without entropy = -91.30074721 energy(sigma->0) = -91.29029260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1716264E-04 (-0.2302286E-06) number of electron 50.0000026 magnetization augmentation part 2.0531952 magnetization Broyden mixing: rms(total) = 0.71741E-04 rms(broyden)= 0.71589E-04 rms(prec ) = 0.99063E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0120 7.9946 4.9943 3.0055 2.6772 2.3622 1.9470 1.0906 1.0906 1.1486 1.1486 1.0151 1.0151 1.0245 1.0245 0.9343 0.9343 0.7975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.62324798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77922845 PAW double counting = 5857.19763197 -5795.71721462 entropy T*S EENTRO = 0.01567564 eigenvalues EBANDS = -567.07371087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28508246 eV energy without entropy = -91.30075810 energy(sigma->0) = -91.29030768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2287421E-05 (-0.8321479E-07) number of electron 50.0000026 magnetization augmentation part 2.0531952 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.50140376 -Hartree energ DENC = -3062.62328215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77924459 PAW double counting = 5857.21312652 -5795.73271470 entropy T*S EENTRO = 0.01567297 eigenvalues EBANDS = -567.07368693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28508475 eV energy without entropy = -91.30075772 energy(sigma->0) = -91.29030907 -------------------------------------------------------------------------------------------------------- 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 -79.7268 2 -79.7227 3 -79.6824 4 -79.7522 5 -93.1231 6 -93.1776 7 -93.1666 8 -93.1719 9 -39.6589 10 -39.6242 11 -39.6744 12 -39.6462 13 -39.7515 14 -39.7362 15 -40.5805 16 -39.7434 17 -39.7059 18 -40.5693 E-fermi : -5.7156 XC(G=0): -2.5798 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3382 2.00000 2 -23.8099 2.00000 3 -23.7797 2.00000 4 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0.565E+00 0.992E+01 0.681E+01 0.339E-04 0.816E-03 -.127E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74088 2.28852 4.96035 0.124354 0.098712 -0.008576 5.97302 4.61424 4.23916 -0.126494 -0.030691 0.031711 3.08522 3.48813 6.76743 -0.006044 0.038540 -0.053999 3.51627 5.49015 5.02564 0.108323 0.076286 -0.065096 3.34190 2.16751 5.81131 -0.036913 -0.006067 0.037364 6.15661 3.00648 4.52342 -0.068799 -0.107849 0.031871 2.91116 5.10670 6.50996 -0.014714 -0.008035 0.045006 4.96149 5.90550 4.34188 -0.032117 -0.040737 0.013953 3.43736 0.98542 6.70269 -0.011030 0.061886 0.039181 2.21738 2.05197 4.83855 0.052669 -0.047572 -0.004355 6.60327 2.33934 3.26913 0.022097 0.053620 0.058411 7.15094 2.88240 5.62743 -0.025413 -0.088492 -0.032200 1.47846 5.50242 6.49376 -0.008827 -0.078674 0.050641 3.67474 5.79884 7.58567 -0.016984 0.039968 -0.018944 3.42667 9.18150 5.02126 0.030952 0.003173 -0.073404 4.69423 6.36614 2.95655 -0.029798 0.093897 0.031241 5.58886 6.93429 5.21645 0.082078 0.020345 -0.091822 3.14241 8.61562 5.41994 -0.043341 -0.078310 0.009017 ----------------------------------------------------------------------------------- total drift: -0.012184 0.013282 0.012369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2850847505 eV energy without entropy= -91.3007577221 energy(sigma->0) = -91.29030907 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.978 0.004 4.215 2 1.236 2.974 0.005 4.215 3 1.240 2.963 0.006 4.209 4 1.239 2.964 0.005 4.209 5 0.673 0.954 0.304 1.932 6 0.671 0.950 0.305 1.926 7 0.675 0.959 0.301 1.936 8 0.674 0.955 0.303 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.71 1.23 26.11 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): 161.716 User time (sec): 160.864 System time (sec): 0.852 Elapsed time (sec): 161.896 Maximum memory used (kb): 887596. Average memory used (kb): N/A Minor page faults: 140581 Major page faults: 0 Voluntary context switches: 2922