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 09:14:42 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.250 0.489- 6 1.63 5 1.65 2 0.585 0.490 0.528- 6 1.65 8 1.66 3 0.257 0.354 0.632- 7 1.65 5 1.65 4 0.327 0.575 0.509- 7 1.67 8 1.77 5 0.325 0.222 0.560- 10 1.48 9 1.49 1 1.65 3 1.65 6 0.608 0.336 0.472- 12 1.49 11 1.50 1 1.63 2 1.65 7 0.275 0.516 0.656- 14 1.49 13 1.50 3 1.65 4 1.67 8 0.494 0.611 0.460- 16 1.47 17 1.53 2 1.66 4 1.77 9 0.341 0.120 0.667- 5 1.49 10 0.237 0.176 0.450- 5 1.48 11 0.640 0.345 0.325- 6 1.50 12 0.719 0.275 0.551- 6 1.49 13 0.145 0.565 0.714- 7 1.50 14 0.382 0.560 0.751- 7 1.49 15 0.400 0.791 0.501- 16 0.473 0.613 0.315- 8 1.47 17 0.595 0.725 0.475- 8 1.53 18 0.336 0.749 0.475- 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) 0.470695790 0.250380750 0.488583450 0.584739440 0.489870950 0.527845620 0.257200070 0.353966910 0.631886070 0.327299510 0.574508460 0.509276820 0.324804600 0.221643420 0.559690290 0.608272040 0.336264770 0.471848840 0.275263250 0.515930640 0.656439210 0.493808760 0.611337520 0.460257840 0.341101810 0.120245600 0.667285730 0.237103870 0.176166660 0.449622620 0.640026770 0.345213680 0.325351290 0.718742000 0.275049000 0.551372210 0.145083000 0.564579300 0.713582750 0.381696330 0.559847750 0.751484200 0.400406810 0.791022190 0.501352170 0.472849340 0.612928260 0.314774750 0.594721800 0.724704040 0.475293810 0.336270880 0.748858240 0.475110660 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) 0.47069579 0.25038075 0.48858345 0.58473944 0.48987095 0.52784562 0.25720007 0.35396691 0.63188607 0.32729951 0.57450846 0.50927682 0.32480460 0.22164342 0.55969029 0.60827204 0.33626477 0.47184884 0.27526325 0.51593064 0.65643921 0.49380876 0.61133752 0.46025784 0.34110181 0.12024560 0.66728573 0.23710387 0.17616666 0.44962262 0.64002677 0.34521368 0.32535129 0.71874200 0.27504900 0.55137221 0.14508300 0.56457930 0.71358275 0.38169633 0.55984775 0.75148420 0.40040681 0.79102219 0.50135217 0.47284934 0.61292826 0.31477475 0.59472180 0.72470404 0.47529381 0.33627088 0.74885824 0.47511066 position of ions in cartesian coordinates (Angst): 4.70695790 2.50380750 4.88583450 5.84739440 4.89870950 5.27845620 2.57200070 3.53966910 6.31886070 3.27299510 5.74508460 5.09276820 3.24804600 2.21643420 5.59690290 6.08272040 3.36264770 4.71848840 2.75263250 5.15930640 6.56439210 4.93808760 6.11337520 4.60257840 3.41101810 1.20245600 6.67285730 2.37103870 1.76166660 4.49622620 6.40026770 3.45213680 3.25351290 7.18742000 2.75049000 5.51372210 1.45083000 5.64579300 7.13582750 3.81696330 5.59847750 7.51484200 4.00406810 7.91022190 5.01352170 4.72849340 6.12928260 3.14774750 5.94721800 7.24704040 4.75293810 3.36270880 7.48858240 4.75110660 -------------------------------------------------------------------------------------------------------- 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 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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 1352 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3723476E+03 (-0.1430640E+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 = 1165.34740184 -Hartree energ DENC = -2960.85228597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48483327 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00674388 eigenvalues EBANDS = -265.36388840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.34762261 eV energy without entropy = 372.34087873 energy(sigma->0) = 372.34537465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3663967E+03 (-0.3542376E+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 = 1165.34740184 -Hartree energ DENC = -2960.85228597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48483327 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00480183 eigenvalues EBANDS = -631.75863930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.95092966 eV energy without entropy = 5.94612783 energy(sigma->0) = 5.94932905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1006449E+03 (-0.1002194E+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 = 1165.34740184 -Hartree energ DENC = -2960.85228597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48483327 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02785888 eigenvalues EBANDS = -732.42660645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.69398044 eV energy without entropy = -94.72183932 energy(sigma->0) = -94.70326673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4554372E+01 (-0.4537143E+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 = 1165.34740184 -Hartree energ DENC = -2960.85228597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48483327 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03029187 eigenvalues EBANDS = -736.98341181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.24835281 eV energy without entropy = -99.27864468 energy(sigma->0) = -99.25845010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9323448E-01 (-0.9318946E-01) number of electron 50.0000063 magnetization augmentation part 2.6656256 magnetization Broyden mixing: rms(total) = 0.22096E+01 rms(broyden)= 0.22087E+01 rms(prec ) = 0.27130E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -2960.85228597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.48483327 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03023790 eigenvalues EBANDS = -737.07659232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.34158729 eV energy without entropy = -99.37182519 energy(sigma->0) = -99.35166659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8357393E+01 (-0.2973049E+01) number of electron 50.0000053 magnetization augmentation part 2.0865345 magnetization Broyden mixing: rms(total) = 0.11525E+01 rms(broyden)= 0.11521E+01 rms(prec ) = 0.12842E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1687 1.1687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3061.04524858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.08153707 PAW double counting = 3080.67833345 -3018.98007018 entropy T*S EENTRO = 0.01328529 eigenvalues EBANDS = -633.71458467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.98419459 eV energy without entropy = -90.99747989 energy(sigma->0) = -90.98862302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8008813E+00 (-0.1646299E+00) number of electron 50.0000052 magnetization augmentation part 2.0064396 magnetization Broyden mixing: rms(total) = 0.47873E+00 rms(broyden)= 0.47867E+00 rms(prec ) = 0.58459E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 1.1112 1.4292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3085.89299564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04220423 PAW double counting = 4648.46699771 -4586.83439674 entropy T*S EENTRO = 0.01404205 eigenvalues EBANDS = -609.96171798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18331334 eV energy without entropy = -90.19735539 energy(sigma->0) = -90.18799402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3754947E+00 (-0.5709307E-01) number of electron 50.0000052 magnetization augmentation part 2.0296323 magnetization Broyden mixing: rms(total) = 0.16158E+00 rms(broyden)= 0.16157E+00 rms(prec ) = 0.22369E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4606 2.1765 1.1026 1.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3101.88889752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.28619088 PAW double counting = 5371.61950221 -5309.97439826 entropy T*S EENTRO = 0.01435444 eigenvalues EBANDS = -594.84712343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.80781864 eV energy without entropy = -89.82217308 energy(sigma->0) = -89.81260346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8678686E-01 (-0.1225680E-01) number of electron 50.0000052 magnetization augmentation part 2.0290921 magnetization Broyden mixing: rms(total) = 0.43700E-01 rms(broyden)= 0.43680E-01 rms(prec ) = 0.87743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 2.3607 1.0747 1.0747 1.4774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3118.25411308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26831560 PAW double counting = 5646.56934228 -5584.97670309 entropy T*S EENTRO = 0.01426489 eigenvalues EBANDS = -579.32469141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72103178 eV energy without entropy = -89.73529667 energy(sigma->0) = -89.72578674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9658338E-02 (-0.3544510E-02) number of electron 50.0000052 magnetization augmentation part 2.0203849 magnetization Broyden mixing: rms(total) = 0.29822E-01 rms(broyden)= 0.29812E-01 rms(prec ) = 0.56634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6430 2.4662 2.4662 0.9683 1.1572 1.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3126.50515333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59201380 PAW double counting = 5661.58994964 -5600.00801731 entropy T*S EENTRO = 0.01416488 eigenvalues EBANDS = -571.37688415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71137344 eV energy without entropy = -89.72553832 energy(sigma->0) = -89.71609507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3998751E-02 (-0.1457264E-02) number of electron 50.0000052 magnetization augmentation part 2.0286703 magnetization Broyden mixing: rms(total) = 0.20289E-01 rms(broyden)= 0.20277E-01 rms(prec ) = 0.36088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5114 2.5978 2.1980 1.0548 1.0548 1.0816 1.0816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3129.40702239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56607881 PAW double counting = 5580.58415928 -5518.95939257 entropy T*S EENTRO = 0.01432596 eigenvalues EBANDS = -568.49607433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71537219 eV energy without entropy = -89.72969815 energy(sigma->0) = -89.72014751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4805215E-03 (-0.4367788E-03) number of electron 50.0000052 magnetization augmentation part 2.0240446 magnetization Broyden mixing: rms(total) = 0.10541E-01 rms(broyden)= 0.10536E-01 rms(prec ) = 0.24175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6008 2.8911 2.5795 1.3073 1.3073 0.9427 1.0887 1.0887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3131.63139577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66541220 PAW double counting = 5606.77446353 -5545.15954467 entropy T*S EENTRO = 0.01425467 eigenvalues EBANDS = -566.36159572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71585271 eV energy without entropy = -89.73010738 energy(sigma->0) = -89.72060427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4879362E-02 (-0.4363281E-03) number of electron 50.0000052 magnetization augmentation part 2.0252421 magnetization Broyden mixing: rms(total) = 0.10714E-01 rms(broyden)= 0.10707E-01 rms(prec ) = 0.16757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6103 3.2321 2.2935 2.2935 1.1306 1.1306 0.9389 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3133.50907740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66356861 PAW double counting = 5590.97797482 -5529.34520357 entropy T*S EENTRO = 0.01424060 eigenvalues EBANDS = -564.50478818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72073207 eV energy without entropy = -89.73497268 energy(sigma->0) = -89.72547894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1501433E-02 (-0.6004702E-04) number of electron 50.0000052 magnetization augmentation part 2.0243549 magnetization Broyden mixing: rms(total) = 0.58892E-02 rms(broyden)= 0.58884E-02 rms(prec ) = 0.10337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7301 4.3904 2.6555 2.1449 0.9409 1.0117 1.1123 1.1123 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3134.44370380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69180717 PAW double counting = 5599.41156341 -5537.78213691 entropy T*S EENTRO = 0.01426134 eigenvalues EBANDS = -563.59657775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72223351 eV energy without entropy = -89.73649485 energy(sigma->0) = -89.72698729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.3316239E-02 (-0.1612741E-03) number of electron 50.0000052 magnetization augmentation part 2.0238177 magnetization Broyden mixing: rms(total) = 0.51803E-02 rms(broyden)= 0.51738E-02 rms(prec ) = 0.76036E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8142 5.5067 2.7554 2.2154 1.5360 1.0377 1.0377 1.0886 1.0886 0.9383 0.9383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.03059373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69050847 PAW double counting = 5598.52360635 -5536.89518676 entropy T*S EENTRO = 0.01427746 eigenvalues EBANDS = -563.01071456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72554975 eV energy without entropy = -89.73982721 energy(sigma->0) = -89.73030890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1776628E-02 (-0.3735377E-04) number of electron 50.0000052 magnetization augmentation part 2.0235078 magnetization Broyden mixing: rms(total) = 0.22381E-02 rms(broyden)= 0.22370E-02 rms(prec ) = 0.34810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8612 6.2275 2.8259 2.3803 1.8739 1.0461 1.0461 1.0897 1.0897 0.9109 0.9917 0.9917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.20905776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69216290 PAW double counting = 5601.53330081 -5539.90524940 entropy T*S EENTRO = 0.01426311 eigenvalues EBANDS = -562.83529908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72732638 eV energy without entropy = -89.74158948 energy(sigma->0) = -89.73208074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1004247E-02 (-0.2062988E-04) number of electron 50.0000052 magnetization augmentation part 2.0239218 magnetization Broyden mixing: rms(total) = 0.13562E-02 rms(broyden)= 0.13544E-02 rms(prec ) = 0.20795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9459 6.8760 3.0941 2.6050 2.1921 1.0313 1.0313 1.3988 1.0835 1.0835 0.9061 1.0248 1.0248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.19545057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68747644 PAW double counting = 5600.74898195 -5539.12059213 entropy T*S EENTRO = 0.01426748 eigenvalues EBANDS = -562.84556682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72833062 eV energy without entropy = -89.74259810 energy(sigma->0) = -89.73308645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.5959476E-03 (-0.7103935E-05) number of electron 50.0000052 magnetization augmentation part 2.0240931 magnetization Broyden mixing: rms(total) = 0.13677E-02 rms(broyden)= 0.13673E-02 rms(prec ) = 0.17917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9680 7.3281 3.8328 2.6729 2.1608 1.6038 1.0402 1.0402 1.0770 1.0770 0.9860 0.9860 0.9051 0.8744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.14201329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68365011 PAW double counting = 5599.25234997 -5537.62376042 entropy T*S EENTRO = 0.01426259 eigenvalues EBANDS = -562.89596856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72892657 eV energy without entropy = -89.74318916 energy(sigma->0) = -89.73368077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.8906611E-04 (-0.9783426E-06) number of electron 50.0000052 magnetization augmentation part 2.0240697 magnetization Broyden mixing: rms(total) = 0.75106E-03 rms(broyden)= 0.75096E-03 rms(prec ) = 0.98297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9419 7.4220 3.9706 2.7032 2.1421 1.6440 1.0557 1.0557 1.1203 1.1203 1.0978 1.0978 0.9159 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.14231075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68363004 PAW double counting = 5599.52839071 -5537.90006955 entropy T*S EENTRO = 0.01426686 eigenvalues EBANDS = -562.89547598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72901564 eV energy without entropy = -89.74328249 energy(sigma->0) = -89.73377126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 548 total energy-change (2. order) :-0.7843355E-04 (-0.3606149E-05) number of electron 50.0000052 magnetization augmentation part 2.0240079 magnetization Broyden mixing: rms(total) = 0.70484E-03 rms(broyden)= 0.70372E-03 rms(prec ) = 0.92809E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9647 7.7017 4.3949 2.7383 2.4486 1.7612 1.0994 1.0994 1.0489 1.0489 1.1072 1.1072 1.1275 0.9164 0.9355 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.14312588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68400256 PAW double counting = 5599.88300782 -5538.25485449 entropy T*S EENTRO = 0.01427141 eigenvalues EBANDS = -562.89494853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72909407 eV energy without entropy = -89.74336548 energy(sigma->0) = -89.73385121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3726405E-04 (-0.5309116E-06) number of electron 50.0000052 magnetization augmentation part 2.0239740 magnetization Broyden mixing: rms(total) = 0.33361E-03 rms(broyden)= 0.33354E-03 rms(prec ) = 0.43297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9804 7.8892 4.6441 2.7356 2.7356 1.9688 1.5066 1.0995 1.0995 1.0289 1.0289 1.1004 1.1004 0.9541 0.9541 0.9205 0.9205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.12790320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68335894 PAW double counting = 5599.69993602 -5538.07170508 entropy T*S EENTRO = 0.01426828 eigenvalues EBANDS = -562.90963934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72913133 eV energy without entropy = -89.74339962 energy(sigma->0) = -89.73388743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1652276E-04 (-0.3809483E-06) number of electron 50.0000052 magnetization augmentation part 2.0239636 magnetization Broyden mixing: rms(total) = 0.14855E-03 rms(broyden)= 0.14832E-03 rms(prec ) = 0.18977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9731 7.9830 4.8153 2.9503 2.6733 2.1072 1.7789 1.1160 1.1160 1.0353 1.0353 1.0972 1.0972 1.0169 1.0169 0.9229 0.8904 0.8904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.12985040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68354491 PAW double counting = 5599.78798101 -5538.15975569 entropy T*S EENTRO = 0.01426726 eigenvalues EBANDS = -562.90788798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72914786 eV energy without entropy = -89.74341512 energy(sigma->0) = -89.73390361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.5035642E-05 (-0.1354451E-06) number of electron 50.0000052 magnetization augmentation part 2.0239636 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1165.34740184 -Hartree energ DENC = -3135.13203360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68361312 PAW double counting = 5599.72874013 -5538.10049676 entropy T*S EENTRO = 0.01426683 eigenvalues EBANDS = -562.90579564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72915289 eV energy without entropy = -89.74341972 energy(sigma->0) = -89.73390850 -------------------------------------------------------------------------------------------------------- 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 -79.7363 2 -79.6745 3 -79.6447 4 -79.3815 5 -93.1438 6 -93.1247 7 -93.1326 8 -93.4673 9 -39.6486 10 -39.6562 11 -39.6063 12 -39.7227 13 -39.7811 14 -39.5952 15 -40.7682 16 -39.7361 17 -39.6297 18 -41.1307 E-fermi : -5.6289 XC(G=0): -2.5608 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2565 2.00000 2 -23.7429 2.00000 3 -23.6076 2.00000 4 -23.0077 2.00000 5 -14.1142 2.00000 6 -13.0693 2.00000 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0.825E+01 0.773E+01 0.799E+01 -.240E-03 0.106E-03 -.831E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70696 2.50381 4.88583 -0.297536 -0.200154 0.212265 5.84739 4.89871 5.27846 -0.130711 -0.099901 -0.303968 2.57200 3.53967 6.31886 0.193661 -0.116435 0.263917 3.27300 5.74508 5.09277 1.191589 -0.288981 0.302678 3.24805 2.21643 5.59690 0.040393 0.146715 0.068743 6.08272 3.36265 4.71849 0.273506 0.034459 -0.138655 2.75263 5.15931 6.56439 0.281164 -0.154402 -0.276706 4.93809 6.11338 4.60258 -0.659206 -0.221081 0.134733 3.41102 1.20246 6.67286 0.037124 -0.063128 -0.049015 2.37104 1.76167 4.49623 -0.168645 -0.054913 -0.004748 6.40027 3.45214 3.25351 -0.002837 -0.118732 0.195741 7.18742 2.75049 5.51372 -0.099652 0.038352 -0.061262 1.45083 5.64579 7.13583 0.126461 0.030394 -0.511542 3.81696 5.59848 7.51484 0.020444 -0.346187 0.197286 4.00407 7.91022 5.01352 -1.035570 0.376212 -0.650241 4.72849 6.12928 3.14775 -0.013587 -0.296220 -0.360809 5.94722 7.24704 4.75294 -0.708562 -0.127311 0.609592 3.36271 7.48858 4.75111 0.951963 1.461312 0.371991 ----------------------------------------------------------------------------------- total drift: -0.011185 -0.017101 0.011380 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.7291528925 eV energy without entropy= -89.7434197220 energy(sigma->0) = -89.73390850 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.981 0.005 4.220 2 1.246 2.949 0.006 4.201 3 1.237 2.966 0.005 4.208 4 1.251 2.913 0.006 4.170 5 0.672 0.949 0.301 1.922 6 0.675 0.959 0.307 1.941 7 0.671 0.949 0.292 1.911 8 0.669 0.901 0.262 1.832 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.151 12 0.151 0.001 0.000 0.152 13 0.149 0.001 0.000 0.150 14 0.152 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.154 0.001 0.000 0.155 17 0.147 0.001 0.000 0.148 18 0.143 0.002 0.000 0.144 -------------------------------------------------- tot 9.16 15.57 1.18 25.92 total amount of memory used by VASP MPI-rank0 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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): 161.770 User time (sec): 160.858 System time (sec): 0.912 Elapsed time (sec): 161.955 Maximum memory used (kb): 888444. Average memory used (kb): N/A Minor page faults: 159110 Major page faults: 0 Voluntary context switches: 3964