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 2024.09.29 21:26:34 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 0.472 0.215 0.495- 6 1.64 5 1.64 2 0.560 0.451 0.400- 6 1.64 8 1.64 3 0.328 0.357 0.675- 7 1.64 5 1.64 4 0.367 0.587 0.538- 7 1.66 8 1.67 5 0.336 0.217 0.588- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.604 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.295 0.517 0.670- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.507 0.599 0.448- 16 1.47 17 1.48 2 1.64 4 1.67 9 0.343 0.105 0.685- 5 1.49 10 0.218 0.207 0.497- 5 1.49 11 0.659 0.227 0.326- 6 1.49 12 0.703 0.307 0.555- 6 1.49 13 0.147 0.533 0.662- 7 1.49 14 0.346 0.572 0.798- 7 1.49 15 0.322 0.884 0.412- 18 0.76 16 0.490 0.674 0.322- 8 1.47 17 0.609 0.665 0.533- 8 1.48 18 0.306 0.856 0.481- 15 0.76 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) 0.471825570 0.215098800 0.495103220 0.559555090 0.451044310 0.400295850 0.327692920 0.356656680 0.674887470 0.367371680 0.586738290 0.538293270 0.336101290 0.217390420 0.587848100 0.603518450 0.299030540 0.444166950 0.294807060 0.517048950 0.669728160 0.507300240 0.599407860 0.447531110 0.342688910 0.104834680 0.684972150 0.217784870 0.207049620 0.497105670 0.658537940 0.227214640 0.326067550 0.703262460 0.306564170 0.554993700 0.146791650 0.532881460 0.662418760 0.345807150 0.572283100 0.798477320 0.322373470 0.883739410 0.412495680 0.490288180 0.674222210 0.322233800 0.608516920 0.665029550 0.533388840 0.305862310 0.856283260 0.481050410 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) 0.47182557 0.21509880 0.49510322 0.55955509 0.45104431 0.40029585 0.32769292 0.35665668 0.67488747 0.36737168 0.58673829 0.53829327 0.33610129 0.21739042 0.58784810 0.60351845 0.29903054 0.44416695 0.29480706 0.51704895 0.66972816 0.50730024 0.59940786 0.44753111 0.34268891 0.10483468 0.68497215 0.21778487 0.20704962 0.49710567 0.65853794 0.22721464 0.32606755 0.70326246 0.30656417 0.55499370 0.14679165 0.53288146 0.66241876 0.34580715 0.57228310 0.79847732 0.32237347 0.88373941 0.41249568 0.49028818 0.67422221 0.32223380 0.60851692 0.66502955 0.53338884 0.30586231 0.85628326 0.48105041 position of ions in cartesian coordinates (Angst): 4.71825570 2.15098800 4.95103220 5.59555090 4.51044310 4.00295850 3.27692920 3.56656680 6.74887470 3.67371680 5.86738290 5.38293270 3.36101290 2.17390420 5.87848100 6.03518450 2.99030540 4.44166950 2.94807060 5.17048950 6.69728160 5.07300240 5.99407860 4.47531110 3.42688910 1.04834680 6.84972150 2.17784870 2.07049620 4.97105670 6.58537940 2.27214640 3.26067550 7.03262460 3.06564170 5.54993700 1.46791650 5.32881460 6.62418760 3.45807150 5.72283100 7.98477320 3.22373470 8.83739410 4.12495680 4.90288180 6.74222210 3.22233800 6.08516920 6.65029550 5.33388840 3.05862310 8.56283260 4.81050410 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3733609E+03 (-0.1427601E+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 = 1067.12574552 -Hartree energ DENC = -2859.90482705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00170074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01789049 eigenvalues EBANDS = -266.60438352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.36094417 eV energy without entropy = 373.34305368 energy(sigma->0) = 373.35498067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3713965E+03 (-0.3589067E+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 = 1067.12574552 -Hartree energ DENC = -2859.90482705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00170074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00430072 eigenvalues EBANDS = -637.98729710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.96444082 eV energy without entropy = 1.96014011 energy(sigma->0) = 1.96300725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9859482E+02 (-0.9826647E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -2859.90482705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00170074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01481087 eigenvalues EBANDS = -736.59263192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.63038384 eV energy without entropy = -96.64519471 energy(sigma->0) = -96.63532080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4524265E+01 (-0.4514093E+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 = 1067.12574552 -Hartree energ DENC = -2859.90482705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00170074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01909858 eigenvalues EBANDS = -741.12118494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15464915 eV energy without entropy = -101.17374773 energy(sigma->0) = -101.16101534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8976853E-01 (-0.8972089E-01) number of electron 49.9999981 magnetization augmentation part 2.6980339 magnetization Broyden mixing: rms(total) = 0.22597E+01 rms(broyden)= 0.22588E+01 rms(prec ) = 0.27641E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -2859.90482705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00170074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01877900 eigenvalues EBANDS = -741.21063389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24441768 eV energy without entropy = -101.26319668 energy(sigma->0) = -101.25067735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8639340E+01 (-0.3086250E+01) number of electron 49.9999980 magnetization augmentation part 2.1292123 magnetization Broyden mixing: rms(total) = 0.11864E+01 rms(broyden)= 0.11860E+01 rms(prec ) = 0.13190E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1842 1.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -2961.69814003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82457799 PAW double counting = 3141.56400562 -3079.94715226 entropy T*S EENTRO = 0.01814260 eigenvalues EBANDS = -636.12740795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.60507732 eV energy without entropy = -92.62321992 energy(sigma->0) = -92.61112485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8658004E+00 (-0.1696342E+00) number of electron 49.9999979 magnetization augmentation part 2.0437004 magnetization Broyden mixing: rms(total) = 0.47858E+00 rms(broyden)= 0.47851E+00 rms(prec ) = 0.58292E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2732 1.1113 1.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -2987.72577970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.98200254 PAW double counting = 4833.42186326 -4771.92626299 entropy T*S EENTRO = 0.01589324 eigenvalues EBANDS = -611.26789003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73927697 eV energy without entropy = -91.75517021 energy(sigma->0) = -91.74457472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3751306E+00 (-0.5496836E-01) number of electron 49.9999981 magnetization augmentation part 2.0625330 magnetization Broyden mixing: rms(total) = 0.16380E+00 rms(broyden)= 0.16379E+00 rms(prec ) = 0.22318E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4705 2.1881 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3003.42266317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.28562886 PAW double counting = 5591.11494063 -5529.62934270 entropy T*S EENTRO = 0.01456654 eigenvalues EBANDS = -596.48817330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36414642 eV energy without entropy = -91.37871296 energy(sigma->0) = -91.36900193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8283999E-01 (-0.1298825E-01) number of electron 49.9999981 magnetization augmentation part 2.0643301 magnetization Broyden mixing: rms(total) = 0.42637E-01 rms(broyden)= 0.42616E-01 rms(prec ) = 0.86019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5608 2.4176 1.0924 1.0924 1.6407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3019.27220605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28837913 PAW double counting = 5882.59303143 -5821.16170594 entropy T*S EENTRO = 0.01457599 eigenvalues EBANDS = -581.50427772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28130643 eV energy without entropy = -91.29588242 energy(sigma->0) = -91.28616509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9049937E-02 (-0.4076178E-02) number of electron 49.9999981 magnetization augmentation part 2.0545387 magnetization Broyden mixing: rms(total) = 0.29120E-01 rms(broyden)= 0.29109E-01 rms(prec ) = 0.53132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 2.4993 2.4993 0.9564 1.1633 1.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3028.79295423 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66196041 PAW double counting = 5894.17489677 -5832.75693186 entropy T*S EENTRO = 0.01492707 eigenvalues EBANDS = -572.33505137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27225649 eV energy without entropy = -91.28718357 energy(sigma->0) = -91.27723218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4634892E-02 (-0.1210523E-02) number of electron 49.9999981 magnetization augmentation part 2.0615977 magnetization Broyden mixing: rms(total) = 0.15086E-01 rms(broyden)= 0.15078E-01 rms(prec ) = 0.30265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6275 2.7164 2.1227 1.6685 0.9507 1.1533 1.1533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3030.53702762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58469240 PAW double counting = 5811.53416936 -5750.06945201 entropy T*S EENTRO = 0.01485734 eigenvalues EBANDS = -570.56502757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27689138 eV energy without entropy = -91.29174872 energy(sigma->0) = -91.28184383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2781543E-02 (-0.2349456E-03) number of electron 49.9999981 magnetization augmentation part 2.0609501 magnetization Broyden mixing: rms(total) = 0.97492E-02 rms(broyden)= 0.97486E-02 rms(prec ) = 0.19006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7701 3.5696 2.4687 2.1004 1.1496 1.1496 0.9451 1.0077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3033.31393792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68280360 PAW double counting = 5832.28959768 -5770.82502607 entropy T*S EENTRO = 0.01484665 eigenvalues EBANDS = -567.88885359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27967293 eV energy without entropy = -91.29451958 energy(sigma->0) = -91.28462181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3848985E-02 (-0.1646962E-03) number of electron 49.9999981 magnetization augmentation part 2.0589412 magnetization Broyden mixing: rms(total) = 0.48850E-02 rms(broyden)= 0.48817E-02 rms(prec ) = 0.95124E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7570 3.7743 2.4163 2.2093 0.9416 1.1851 1.1851 1.1723 1.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3035.14978257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70577414 PAW double counting = 5833.10904421 -5771.64291574 entropy T*S EENTRO = 0.01487302 eigenvalues EBANDS = -566.08141168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28352191 eV energy without entropy = -91.29839493 energy(sigma->0) = -91.28847958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.3293257E-02 (-0.7990022E-04) number of electron 49.9999981 magnetization augmentation part 2.0598796 magnetization Broyden mixing: rms(total) = 0.38372E-02 rms(broyden)= 0.38353E-02 rms(prec ) = 0.63816E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8863 5.3368 2.6616 2.2777 1.4938 0.9355 1.0460 1.0460 1.0899 1.0899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3035.52459523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69931714 PAW double counting = 5833.22685538 -5771.75999090 entropy T*S EENTRO = 0.01486485 eigenvalues EBANDS = -565.70416313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28681517 eV energy without entropy = -91.30168001 energy(sigma->0) = -91.29177012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1433526E-02 (-0.2733523E-04) number of electron 49.9999981 magnetization augmentation part 2.0589599 magnetization Broyden mixing: rms(total) = 0.30431E-02 rms(broyden)= 0.30421E-02 rms(prec ) = 0.46006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8467 5.7227 2.6762 2.3488 1.7154 1.1012 1.1012 0.9414 0.9414 0.9590 0.9590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3035.83986758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70657850 PAW double counting = 5837.50545391 -5776.04157010 entropy T*S EENTRO = 0.01487548 eigenvalues EBANDS = -565.39461563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28824869 eV energy without entropy = -91.30312418 energy(sigma->0) = -91.29320719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.9343278E-03 (-0.1935931E-04) number of electron 49.9999981 magnetization augmentation part 2.0586669 magnetization Broyden mixing: rms(total) = 0.19844E-02 rms(broyden)= 0.19830E-02 rms(prec ) = 0.30897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9756 6.8196 3.0906 2.4815 1.9124 1.1756 1.1756 1.1574 1.0732 0.9386 0.9535 0.9535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3035.88050033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70474304 PAW double counting = 5836.42329297 -5774.95916456 entropy T*S EENTRO = 0.01487451 eigenvalues EBANDS = -565.35332537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28918302 eV energy without entropy = -91.30405753 energy(sigma->0) = -91.29414119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.8742019E-03 (-0.1472569E-04) number of electron 49.9999981 magnetization augmentation part 2.0593437 magnetization Broyden mixing: rms(total) = 0.15295E-02 rms(broyden)= 0.15288E-02 rms(prec ) = 0.20193E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9283 6.9272 3.2559 2.4585 2.1694 1.4387 1.1316 1.1316 0.8978 0.9606 0.9606 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3035.75089750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69595579 PAW double counting = 5834.15446691 -5772.68883765 entropy T*S EENTRO = 0.01485896 eigenvalues EBANDS = -565.47650046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29005722 eV energy without entropy = -91.30491619 energy(sigma->0) = -91.29501021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.2211015E-03 (-0.2160216E-05) number of electron 49.9999981 magnetization augmentation part 2.0594225 magnetization Broyden mixing: rms(total) = 0.10918E-02 rms(broyden)= 0.10916E-02 rms(prec ) = 0.14026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0794 7.4759 4.1645 2.7083 2.4920 1.6825 1.2108 1.2108 1.1471 1.1471 0.9403 0.9403 0.9564 0.9564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3035.73591337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69451663 PAW double counting = 5832.77859749 -5771.31271577 entropy T*S EENTRO = 0.01486204 eigenvalues EBANDS = -565.49052207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29027832 eV energy without entropy = -91.30514037 energy(sigma->0) = -91.29523234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.1840444E-03 (-0.5297603E-05) number of electron 49.9999981 magnetization augmentation part 2.0590640 magnetization Broyden mixing: rms(total) = 0.78300E-03 rms(broyden)= 0.78203E-03 rms(prec ) = 0.10116E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9815 7.5005 4.3138 2.6459 2.4476 1.8509 0.9781 0.9781 1.1592 1.1592 1.1007 1.1007 0.9592 0.9344 0.6127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3035.75063877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69606424 PAW double counting = 5833.95949028 -5772.49402848 entropy T*S EENTRO = 0.01486820 eigenvalues EBANDS = -565.47711455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29046237 eV energy without entropy = -91.30533056 energy(sigma->0) = -91.29541843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6122560E-05 (-0.4053370E-06) number of electron 49.9999981 magnetization augmentation part 2.0590640 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.12574552 -Hartree energ DENC = -3035.74684844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69608296 PAW double counting = 5833.98800205 -5772.52242734 entropy T*S EENTRO = 0.01486539 eigenvalues EBANDS = -565.48103983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29046849 eV energy without entropy = -91.30533388 energy(sigma->0) = -91.29542362 -------------------------------------------------------------------------------------------------------- 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 -79.6405 2 -79.7283 3 -79.6964 4 -79.7092 5 -93.1245 6 -93.1317 7 -93.1650 8 -93.2154 9 -39.6538 10 -39.6305 11 -39.6861 12 -39.6240 13 -39.6744 14 -39.6426 15 -40.3765 16 -39.8633 17 -39.6832 18 -40.3868 E-fermi : -5.7148 XC(G=0): -2.5937 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2808 2.00000 2 -23.8001 2.00000 3 -23.7026 2.00000 4 -23.1990 2.00000 5 -14.2653 2.00000 6 -13.0662 2.00000 7 -12.9872 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 71.14060 1245.98139 -249.99837 -81.38069 -64.84839 -731.92293 Hartree 784.85996 1693.17340 557.70667 -58.22932 -42.96337 -474.41370 E(xc) -204.46254 -203.90764 -204.56832 -0.05335 -0.10880 -0.65163 Local -1436.83669 -3498.81882 -892.97398 138.02970 103.86699 1182.18489 n-local 14.43538 14.30545 15.23744 0.10851 0.38848 0.48192 augment 7.68478 7.00892 7.85047 0.05844 0.04889 0.80220 Kinetic 751.57515 732.75309 754.76011 0.94383 3.74383 24.94867 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.0703083 -1.9711648 -4.4529264 -0.5228880 0.1276235 1.4294257 in kB -6.5213556 -3.1581556 -7.1343778 -0.8377592 0.2044754 2.2901934 external PRESSURE = -5.6046297 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.195E+01 0.870E+01 0.125E+02 0.523E-03 -.388E-02 -.191E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71826 2.15099 4.95103 -0.034098 -0.062012 0.040807 5.59555 4.51044 4.00296 0.061975 -0.033746 -0.003933 3.27693 3.56657 6.74887 0.073469 -0.248626 -0.038191 3.67372 5.86738 5.38293 0.266786 0.021675 -0.219473 3.36101 2.17390 5.87848 0.018606 -0.059723 -0.032755 6.03518 2.99031 4.44167 -0.043936 -0.127704 0.066550 2.94807 5.17049 6.69728 0.051132 0.096029 -0.035461 5.07300 5.99408 4.47531 -0.330963 -0.300470 0.581649 3.42689 1.04835 6.84972 -0.009285 0.029010 -0.049566 2.17785 2.07050 4.97106 0.059510 -0.003478 0.063604 6.58538 2.27215 3.26068 -0.030482 0.104311 0.011092 7.03262 3.06564 5.54994 -0.013647 0.018031 -0.026494 1.46792 5.32881 6.62419 0.074196 0.150897 -0.189223 3.45807 5.72283 7.98477 0.079152 0.125155 -0.149610 3.22373 8.83739 4.12496 -0.047412 -0.019523 0.166556 4.90288 6.74222 3.22234 -0.350926 0.185450 -0.120562 6.08517 6.65030 5.33389 0.146669 0.037848 0.111665 3.05862 8.56283 4.81050 0.029255 0.086877 -0.176655 ----------------------------------------------------------------------------------- total drift: -0.009714 -0.023425 0.008092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2904684911 eV energy without entropy= -91.3053338793 energy(sigma->0) = -91.29542362 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.975 0.005 4.215 2 1.236 2.975 0.005 4.216 3 1.237 2.976 0.005 4.218 4 1.234 2.959 0.005 4.198 5 0.672 0.954 0.305 1.930 6 0.671 0.956 0.306 1.933 7 0.671 0.951 0.303 1.926 8 0.672 0.949 0.296 1.917 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.157 16 0.154 0.001 0.000 0.154 17 0.153 0.001 0.000 0.154 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.70 1.23 26.09 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 151.392 User time (sec): 150.652 System time (sec): 0.740 Elapsed time (sec): 151.564 Maximum memory used (kb): 887016. Average memory used (kb): N/A Minor page faults: 156821 Major page faults: 0 Voluntary context switches: 2183