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 09:17:31 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 0.251 0.488- 6 1.63 5 1.65 2 0.585 0.490 0.529- 6 1.65 8 1.66 3 0.257 0.354 0.631- 7 1.65 5 1.65 4 0.327 0.574 0.510- 7 1.67 8 1.78 5 0.325 0.222 0.559- 10 1.48 9 1.49 1 1.65 3 1.65 6 0.608 0.337 0.472- 12 1.49 11 1.50 1 1.63 2 1.65 7 0.275 0.516 0.657- 14 1.49 13 1.50 3 1.65 4 1.67 8 0.494 0.611 0.461- 16 1.47 17 1.52 2 1.66 4 1.78 9 0.341 0.121 0.667- 5 1.49 10 0.237 0.176 0.449- 5 1.48 11 0.640 0.346 0.326- 6 1.50 12 0.719 0.275 0.551- 6 1.49 13 0.145 0.565 0.714- 7 1.50 14 0.381 0.559 0.752- 7 1.49 15 0.401 0.790 0.500- 16 0.472 0.613 0.316- 8 1.47 17 0.595 0.725 0.475- 8 1.52 18 0.337 0.748 0.474- 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) 0.470501310 0.250729190 0.488132920 0.584974030 0.489968570 0.528820160 0.256554380 0.354134490 0.631484470 0.327340780 0.574249030 0.509840210 0.324658680 0.221924550 0.559477630 0.608303180 0.336659110 0.472078520 0.274934040 0.515780440 0.656744290 0.493929760 0.611110060 0.460851900 0.341239430 0.120838400 0.667317870 0.237295710 0.176066560 0.449346000 0.639782310 0.346033010 0.325598790 0.718903270 0.275131570 0.551144500 0.145113650 0.565237130 0.713723320 0.381488770 0.559220640 0.751819900 0.401145120 0.789989780 0.500315010 0.472480270 0.612603190 0.315693850 0.594789420 0.724628480 0.474860300 0.336651960 0.748213960 0.473808710 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) 0.47050131 0.25072919 0.48813292 0.58497403 0.48996857 0.52882016 0.25655438 0.35413449 0.63148447 0.32734078 0.57424903 0.50984021 0.32465868 0.22192455 0.55947763 0.60830318 0.33665911 0.47207852 0.27493404 0.51578044 0.65674429 0.49392976 0.61111006 0.46085190 0.34123943 0.12083840 0.66731787 0.23729571 0.17606656 0.44934600 0.63978231 0.34603301 0.32559879 0.71890327 0.27513157 0.55114450 0.14511365 0.56523713 0.71372332 0.38148877 0.55922064 0.75181990 0.40114512 0.78998978 0.50031501 0.47248027 0.61260319 0.31569385 0.59478942 0.72462848 0.47486030 0.33665196 0.74821396 0.47380871 position of ions in cartesian coordinates (Angst): 4.70501310 2.50729190 4.88132920 5.84974030 4.89968570 5.28820160 2.56554380 3.54134490 6.31484470 3.27340780 5.74249030 5.09840210 3.24658680 2.21924550 5.59477630 6.08303180 3.36659110 4.72078520 2.74934040 5.15780440 6.56744290 4.93929760 6.11110060 4.60851900 3.41239430 1.20838400 6.67317870 2.37295710 1.76066560 4.49346000 6.39782310 3.46033010 3.25598790 7.18903270 2.75131570 5.51144500 1.45113650 5.65237130 7.13723320 3.81488770 5.59220640 7.51819900 4.01145120 7.89989780 5.00315010 4.72480270 6.12603190 3.15693850 5.94789420 7.24628480 4.74860300 3.36651960 7.48213960 4.73808710 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 4065 (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) : 0.3724890E+03 (-0.1430728E+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 = 1166.97553294 -Hartree energ DENC = -2962.31149728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50071660 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00679860 eigenvalues EBANDS = -265.40734683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.48902202 eV energy without entropy = 372.48222342 energy(sigma->0) = 372.48675582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3665099E+03 (-0.3543591E+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 = 1166.97553294 -Hartree energ DENC = -2962.31149728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50071660 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00486455 eigenvalues EBANDS = -631.91535384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.97908096 eV energy without entropy = 5.97421641 energy(sigma->0) = 5.97745944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1006567E+03 (-0.1002302E+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 = 1166.97553294 -Hartree energ DENC = -2962.31149728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50071660 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02788448 eigenvalues EBANDS = -732.59510049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.67764576 eV energy without entropy = -94.70553024 energy(sigma->0) = -94.68694059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4551364E+01 (-0.4533928E+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 = 1166.97553294 -Hartree energ DENC = -2962.31149728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50071660 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02997118 eigenvalues EBANDS = -737.14855091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.22900949 eV energy without entropy = -99.25898067 energy(sigma->0) = -99.23899988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9287393E-01 (-0.9282900E-01) number of electron 50.0000066 magnetization augmentation part 2.6653827 magnetization Broyden mixing: rms(total) = 0.22104E+01 rms(broyden)= 0.22095E+01 rms(prec ) = 0.27139E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -2962.31149728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.50071660 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02992169 eigenvalues EBANDS = -737.24137536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.32188342 eV energy without entropy = -99.35180512 energy(sigma->0) = -99.33185732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8360396E+01 (-0.2972958E+01) number of electron 50.0000056 magnetization augmentation part 2.0861413 magnetization Broyden mixing: rms(total) = 0.11529E+01 rms(broyden)= 0.11525E+01 rms(prec ) = 0.12847E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 1.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3062.54606970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.09744279 PAW double counting = 3082.14821557 -3020.45053797 entropy T*S EENTRO = 0.01315715 eigenvalues EBANDS = -633.83437982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.96148785 eV energy without entropy = -90.97464500 energy(sigma->0) = -90.96587357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8021967E+00 (-0.1646642E+00) number of electron 50.0000054 magnetization augmentation part 2.0060696 magnetization Broyden mixing: rms(total) = 0.47904E+00 rms(broyden)= 0.47898E+00 rms(prec ) = 0.58498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 1.1113 1.4301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3087.43147347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05836737 PAW double counting = 4652.28364557 -4590.65174522 entropy T*S EENTRO = 0.01395153 eigenvalues EBANDS = -610.04272101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15929111 eV energy without entropy = -90.17324264 energy(sigma->0) = -90.16394162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3763683E+00 (-0.5728922E-01) number of electron 50.0000055 magnetization augmentation part 2.0293907 magnetization Broyden mixing: rms(total) = 0.16143E+00 rms(broyden)= 0.16141E+00 rms(prec ) = 0.22361E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 2.1766 1.1025 1.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3103.44980828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.30271987 PAW double counting = 5377.46761245 -5315.82304804 entropy T*S EENTRO = 0.01441368 eigenvalues EBANDS = -594.90549658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78292277 eV energy without entropy = -89.79733645 energy(sigma->0) = -89.78772733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8684959E-01 (-0.1226447E-01) number of electron 50.0000055 magnetization augmentation part 2.0288292 magnetization Broyden mixing: rms(total) = 0.43700E-01 rms(broyden)= 0.43679E-01 rms(prec ) = 0.87824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 2.3617 1.0749 1.0749 1.4798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3119.82474626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28464233 PAW double counting = 5653.02409165 -5591.43204188 entropy T*S EENTRO = 0.01427530 eigenvalues EBANDS = -579.37297845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69607318 eV energy without entropy = -89.71034848 energy(sigma->0) = -89.70083161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9728221E-02 (-0.3570583E-02) number of electron 50.0000055 magnetization augmentation part 2.0200741 magnetization Broyden mixing: rms(total) = 0.29894E-01 rms(broyden)= 0.29885E-01 rms(prec ) = 0.56656E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6421 2.4653 2.4653 0.9676 1.1560 1.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3128.12285472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61011205 PAW double counting = 5668.38020266 -5606.79883005 entropy T*S EENTRO = 0.01414348 eigenvalues EBANDS = -571.37980251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.68634496 eV energy without entropy = -89.70048844 energy(sigma->0) = -89.69105945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4019201E-02 (-0.1443867E-02) number of electron 50.0000054 magnetization augmentation part 2.0282970 magnetization Broyden mixing: rms(total) = 0.20135E-01 rms(broyden)= 0.20124E-01 rms(prec ) = 0.35950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 2.5981 2.2088 1.0506 1.0506 1.0813 1.0813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3130.99914991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58262552 PAW double counting = 5586.68162818 -5525.05751446 entropy T*S EENTRO = 0.01432753 eigenvalues EBANDS = -568.52296515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69036416 eV energy without entropy = -89.70469169 energy(sigma->0) = -89.69514000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4992404E-03 (-0.4218969E-03) number of electron 50.0000054 magnetization augmentation part 2.0238190 magnetization Broyden mixing: rms(total) = 0.10550E-01 rms(broyden)= 0.10546E-01 rms(prec ) = 0.24153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6048 2.9026 2.5826 1.3135 1.3135 0.9444 1.0885 1.0885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3133.21991683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68143962 PAW double counting = 5612.80235882 -5551.18771622 entropy T*S EENTRO = 0.01423351 eigenvalues EBANDS = -566.39194643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69086340 eV energy without entropy = -89.70509691 energy(sigma->0) = -89.69560790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4909236E-02 (-0.4371970E-03) number of electron 50.0000055 magnetization augmentation part 2.0248968 magnetization Broyden mixing: rms(total) = 0.10697E-01 rms(broyden)= 0.10690E-01 rms(prec ) = 0.16705E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6130 3.2336 2.2974 2.2974 1.1304 1.1304 0.9388 0.9381 0.9381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3135.13032679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68116405 PAW double counting = 5597.75370890 -5536.12139566 entropy T*S EENTRO = 0.01421028 eigenvalues EBANDS = -564.50381755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69577264 eV energy without entropy = -89.70998292 energy(sigma->0) = -89.70050940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1496744E-02 (-0.6094404E-04) number of electron 50.0000055 magnetization augmentation part 2.0240666 magnetization Broyden mixing: rms(total) = 0.57741E-02 rms(broyden)= 0.57733E-02 rms(prec ) = 0.10223E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7343 4.4156 2.6504 2.1539 0.9380 1.0188 1.1153 1.1153 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.04472772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70892813 PAW double counting = 5606.11727702 -5544.48837608 entropy T*S EENTRO = 0.01423833 eigenvalues EBANDS = -563.61529319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.69726938 eV energy without entropy = -89.71150771 energy(sigma->0) = -89.70201549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3320709E-02 (-0.1554262E-03) number of electron 50.0000054 magnetization augmentation part 2.0234873 magnetization Broyden mixing: rms(total) = 0.50287E-02 rms(broyden)= 0.50222E-02 rms(prec ) = 0.74229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8161 5.5167 2.7604 2.2071 1.5493 1.0901 1.0901 0.9372 0.9372 1.0367 1.0367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.63457176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70769327 PAW double counting = 5605.15748021 -5543.52968933 entropy T*S EENTRO = 0.01425857 eigenvalues EBANDS = -563.02644517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70059009 eV energy without entropy = -89.71484866 energy(sigma->0) = -89.70534295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) :-0.1776363E-02 (-0.3343918E-04) number of electron 50.0000054 magnetization augmentation part 2.0232695 magnetization Broyden mixing: rms(total) = 0.22033E-02 rms(broyden)= 0.22024E-02 rms(prec ) = 0.34461E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8677 6.2532 2.8258 2.3884 1.8893 1.0521 1.0521 1.0921 1.0921 0.9143 0.9927 0.9927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.79664441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70843007 PAW double counting = 5607.88692995 -5546.25936233 entropy T*S EENTRO = 0.01424202 eigenvalues EBANDS = -562.86664589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70236645 eV energy without entropy = -89.71660848 energy(sigma->0) = -89.70711379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1019947E-02 (-0.2183420E-04) number of electron 50.0000054 magnetization augmentation part 2.0236664 magnetization Broyden mixing: rms(total) = 0.14345E-02 rms(broyden)= 0.14326E-02 rms(prec ) = 0.21465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9578 6.9061 3.1470 2.5683 2.2331 1.0353 1.0353 1.4381 1.0838 1.0838 0.9079 1.0276 1.0276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.78668098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70405435 PAW double counting = 5607.33525452 -5545.70736088 entropy T*S EENTRO = 0.01424326 eigenvalues EBANDS = -562.87358080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70338640 eV energy without entropy = -89.71762966 energy(sigma->0) = -89.70813415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.5813023E-03 (-0.6811201E-05) number of electron 50.0000054 magnetization augmentation part 2.0238037 magnetization Broyden mixing: rms(total) = 0.13768E-02 rms(broyden)= 0.13764E-02 rms(prec ) = 0.17992E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9698 7.3374 3.8372 2.6734 2.1585 1.6080 1.0440 1.0440 1.0769 1.0769 0.9854 0.9854 0.9028 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.73340162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70027924 PAW double counting = 5605.75531524 -5544.12722897 entropy T*S EENTRO = 0.01423727 eigenvalues EBANDS = -562.92385300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70396770 eV energy without entropy = -89.71820498 energy(sigma->0) = -89.70871346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.7816247E-04 (-0.1103657E-05) number of electron 50.0000054 magnetization augmentation part 2.0237705 magnetization Broyden mixing: rms(total) = 0.73588E-03 rms(broyden)= 0.73573E-03 rms(prec ) = 0.96384E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9312 7.4070 3.9578 2.6968 2.1386 1.6410 1.0606 1.0606 1.0597 1.0597 1.0982 1.0982 0.9156 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.73606119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70039516 PAW double counting = 5606.07667559 -5544.44885071 entropy T*S EENTRO = 0.01424341 eigenvalues EBANDS = -562.92113225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70404586 eV energy without entropy = -89.71828927 energy(sigma->0) = -89.70879367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.6978706E-04 (-0.2861406E-05) number of electron 50.0000054 magnetization augmentation part 2.0237421 magnetization Broyden mixing: rms(total) = 0.57878E-03 rms(broyden)= 0.57768E-03 rms(prec ) = 0.76925E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9619 7.7006 4.3840 2.7246 2.4523 1.7765 1.0887 1.0887 1.0473 1.0473 1.1096 1.1096 1.0896 0.9484 0.9484 0.9127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.73572290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70063121 PAW double counting = 5606.39053015 -5544.76282864 entropy T*S EENTRO = 0.01424912 eigenvalues EBANDS = -562.92165872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70411565 eV energy without entropy = -89.71836477 energy(sigma->0) = -89.70886536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4503519E-04 (-0.4567416E-06) number of electron 50.0000054 magnetization augmentation part 2.0236971 magnetization Broyden mixing: rms(total) = 0.32916E-03 rms(broyden)= 0.32912E-03 rms(prec ) = 0.42801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9795 7.9098 4.6236 2.7424 2.7093 1.9870 1.5380 1.0750 1.0750 1.0351 1.0351 1.1008 1.1008 0.9557 0.9557 0.9142 0.9142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.72170483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70011602 PAW double counting = 5606.22085596 -5544.59311754 entropy T*S EENTRO = 0.01424583 eigenvalues EBANDS = -562.93524025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70416069 eV energy without entropy = -89.71840652 energy(sigma->0) = -89.70890930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.1694504E-04 (-0.3011050E-06) number of electron 50.0000054 magnetization augmentation part 2.0236770 magnetization Broyden mixing: rms(total) = 0.17694E-03 rms(broyden)= 0.17682E-03 rms(prec ) = 0.22472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9893 7.9810 4.8673 2.9635 2.6800 2.1676 1.8341 1.1029 1.1029 1.0437 1.0437 1.1046 1.1046 1.0457 1.0457 0.9260 0.9026 0.9026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.72410896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70034214 PAW double counting = 5606.33480448 -5544.70706744 entropy T*S EENTRO = 0.01424466 eigenvalues EBANDS = -562.93307664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70417763 eV energy without entropy = -89.71842229 energy(sigma->0) = -89.70892585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.5415353E-05 (-0.1390046E-06) number of electron 50.0000054 magnetization augmentation part 2.0236770 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1166.97553294 -Hartree energ DENC = -3136.72500216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70032298 PAW double counting = 5606.22948379 -5544.60171380 entropy T*S EENTRO = 0.01424392 eigenvalues EBANDS = -562.93220190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.70418305 eV energy without entropy = -89.71842697 energy(sigma->0) = -89.70893102 -------------------------------------------------------------------------------------------------------- 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 -79.7310 2 -79.6836 3 -79.6476 4 -79.3704 5 -93.1451 6 -93.1265 7 -93.1203 8 -93.4635 9 -39.6490 10 -39.6581 11 -39.6063 12 -39.7279 13 -39.7846 14 -39.5878 15 -40.7890 16 -39.7399 17 -39.6276 18 -41.1430 E-fermi : -5.6243 XC(G=0): -2.5600 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2579 2.00000 2 -23.7531 2.00000 3 -23.6026 2.00000 4 -23.0044 2.00000 5 -14.1138 2.00000 6 -13.0796 2.00000 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0.816E+01 0.771E+01 0.862E+01 -.143E-03 -.383E-04 -.751E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70501 2.50729 4.88133 -0.275571 -0.174543 0.230125 5.84974 4.89969 5.28820 -0.136343 -0.093999 -0.300185 2.56554 3.54134 6.31484 0.182391 -0.175856 0.268936 3.27341 5.74249 5.09840 1.206951 -0.269113 0.289035 3.24659 2.21925 5.59478 0.053090 0.143948 0.064476 6.08303 3.36659 4.72079 0.247505 -0.008842 -0.146718 2.74934 5.15780 6.56744 0.302837 -0.115935 -0.274901 4.93930 6.11110 4.60852 -0.686214 -0.188754 0.154630 3.41239 1.20838 6.67318 0.036423 -0.065930 -0.049130 2.37296 1.76067 4.49346 -0.177511 -0.057147 -0.003045 6.39782 3.46033 3.25599 0.004158 -0.112403 0.189276 7.18903 2.75132 5.51144 -0.103249 0.032482 -0.055360 1.45114 5.65237 7.13723 0.107305 0.021910 -0.501237 3.81489 5.59221 7.51820 0.021970 -0.348470 0.208663 4.01145 7.89990 5.00315 -1.063652 0.382792 -0.670336 4.72480 6.12603 3.15694 -0.009304 -0.309220 -0.410098 5.94789 7.24628 4.74860 -0.690628 -0.126936 0.627056 3.36652 7.48214 4.73809 0.979843 1.466018 0.378813 ----------------------------------------------------------------------------------- total drift: -0.009306 -0.019905 0.003108 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.7041830474 eV energy without entropy= -89.7184269668 energy(sigma->0) = -89.70893102 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.219 2 1.246 2.949 0.007 4.201 3 1.237 2.967 0.005 4.209 4 1.251 2.914 0.006 4.170 5 0.672 0.949 0.301 1.922 6 0.675 0.959 0.307 1.940 7 0.671 0.951 0.293 1.915 8 0.669 0.902 0.263 1.833 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 0.150 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 0.142 0.002 0.000 0.144 -------------------------------------------------- tot 9.16 15.58 1.19 25.92 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 162.687 User time (sec): 161.319 System time (sec): 1.368 Elapsed time (sec): 162.912 Maximum memory used (kb): 883636. Average memory used (kb): N/A Minor page faults: 141645 Major page faults: 0 Voluntary context switches: 4066