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 00:04:08 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 0.469 0.223 0.487- 6 1.64 5 1.64 2 0.542 0.468 0.408- 6 1.62 8 1.63 3 0.327 0.355 0.678- 5 1.64 7 1.64 4 0.366 0.588 0.549- 7 1.64 8 1.70 5 0.331 0.226 0.577- 9 1.48 10 1.48 3 1.64 1 1.64 6 0.594 0.319 0.444- 11 1.48 12 1.49 2 1.62 1 1.64 7 0.296 0.517 0.680- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.499 0.620 0.449- 17 1.49 16 1.50 2 1.63 4 1.70 9 0.328 0.105 0.663- 5 1.48 10 0.216 0.232 0.483- 5 1.48 11 0.656 0.269 0.319- 6 1.48 12 0.689 0.334 0.557- 6 1.49 13 0.148 0.540 0.674- 7 1.49 14 0.350 0.570 0.808- 7 1.49 15 0.369 0.787 0.427- 16 0.505 0.681 0.312- 8 1.50 17 0.598 0.693 0.534- 8 1.49 18 0.329 0.747 0.481- 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) 0.468737740 0.222533730 0.487377120 0.541815640 0.468425080 0.408310680 0.326805010 0.355191210 0.677925560 0.365516650 0.588059340 0.549365590 0.330948400 0.225537190 0.577100380 0.594067680 0.319461010 0.443544140 0.295648780 0.516668010 0.679918910 0.498905100 0.620365850 0.449450910 0.327691080 0.105255990 0.663042780 0.216134340 0.231558800 0.483384240 0.655897250 0.268653190 0.318883900 0.688805230 0.333628000 0.557169830 0.148254820 0.539538580 0.674477900 0.350179490 0.569977150 0.808161870 0.368686720 0.787127990 0.427047150 0.504832720 0.680772540 0.311779420 0.598355530 0.693053950 0.533520620 0.328803930 0.746710330 0.480596990 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) 0.46873774 0.22253373 0.48737712 0.54181564 0.46842508 0.40831068 0.32680501 0.35519121 0.67792556 0.36551665 0.58805934 0.54936559 0.33094840 0.22553719 0.57710038 0.59406768 0.31946101 0.44354414 0.29564878 0.51666801 0.67991891 0.49890510 0.62036585 0.44945091 0.32769108 0.10525599 0.66304278 0.21613434 0.23155880 0.48338424 0.65589725 0.26865319 0.31888390 0.68880523 0.33362800 0.55716983 0.14825482 0.53953858 0.67447790 0.35017949 0.56997715 0.80816187 0.36868672 0.78712799 0.42704715 0.50483272 0.68077254 0.31177942 0.59835553 0.69305395 0.53352062 0.32880393 0.74671033 0.48059699 position of ions in cartesian coordinates (Angst): 4.68737740 2.22533730 4.87377120 5.41815640 4.68425080 4.08310680 3.26805010 3.55191210 6.77925560 3.65516650 5.88059340 5.49365590 3.30948400 2.25537190 5.77100380 5.94067680 3.19461010 4.43544140 2.95648780 5.16668010 6.79918910 4.98905100 6.20365850 4.49450910 3.27691080 1.05255990 6.63042780 2.16134340 2.31558800 4.83384240 6.55897250 2.68653190 3.18883900 6.88805230 3.33628000 5.57169830 1.48254820 5.39538580 6.74477900 3.50179490 5.69977150 8.08161870 3.68686720 7.87127990 4.27047150 5.04832720 6.80772540 3.11779420 5.98355530 6.93053950 5.33520620 3.28803930 7.46710330 4.80596990 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1344 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3763672E+03 (-0.1431531E+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 = 1153.89586457 -Hartree energ DENC = -2942.74103121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66696137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00629710 eigenvalues EBANDS = -268.17308233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.36723329 eV energy without entropy = 376.37353040 energy(sigma->0) = 376.36933233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3726482E+03 (-0.3603247E+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 = 1153.89586457 -Hartree energ DENC = -2942.74103121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66696137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00443777 eigenvalues EBANDS = -640.83205193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.71899856 eV energy without entropy = 3.71456079 energy(sigma->0) = 3.71751930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9938135E+02 (-0.9906780E+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 = 1153.89586457 -Hartree energ DENC = -2942.74103121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66696137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01700829 eigenvalues EBANDS = -740.22597659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66235558 eV energy without entropy = -95.67936387 energy(sigma->0) = -95.66802501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4515852E+01 (-0.4504901E+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 = 1153.89586457 -Hartree energ DENC = -2942.74103121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66696137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02008194 eigenvalues EBANDS = -744.74490201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17820735 eV energy without entropy = -100.19828929 energy(sigma->0) = -100.18490133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9197877E-01 (-0.9194284E-01) number of electron 50.0000046 magnetization augmentation part 2.7043630 magnetization Broyden mixing: rms(total) = 0.22711E+01 rms(broyden)= 0.22703E+01 rms(prec ) = 0.27739E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -2942.74103121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66696137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01969436 eigenvalues EBANDS = -744.83649321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27018613 eV energy without entropy = -100.28988048 energy(sigma->0) = -100.27675091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8657167E+01 (-0.3082836E+01) number of electron 50.0000039 magnetization augmentation part 2.1382784 magnetization Broyden mixing: rms(total) = 0.11830E+01 rms(broyden)= 0.11826E+01 rms(prec ) = 0.13150E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1930 1.1930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3045.68443506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.39427175 PAW double counting = 3158.00322950 -3096.39550300 entropy T*S EENTRO = 0.02314761 eigenvalues EBANDS = -638.48474594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.61301937 eV energy without entropy = -91.63616698 energy(sigma->0) = -91.62073524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8499758E+00 (-0.1699528E+00) number of electron 50.0000039 magnetization augmentation part 2.0485901 magnetization Broyden mixing: rms(total) = 0.48170E+00 rms(broyden)= 0.48163E+00 rms(prec ) = 0.58694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2747 1.1163 1.4330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3073.08027257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.53681581 PAW double counting = 4871.04607312 -4809.56756191 entropy T*S EENTRO = 0.02467439 eigenvalues EBANDS = -612.25378820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76304359 eV energy without entropy = -90.78771798 energy(sigma->0) = -90.77126839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3848522E+00 (-0.5269518E-01) number of electron 50.0000039 magnetization augmentation part 2.0679364 magnetization Broyden mixing: rms(total) = 0.16564E+00 rms(broyden)= 0.16562E+00 rms(prec ) = 0.22746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.1869 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3089.25718570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.80209220 PAW double counting = 5631.28233652 -5569.80937798 entropy T*S EENTRO = 0.02369620 eigenvalues EBANDS = -596.95076837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37819136 eV energy without entropy = -90.40188756 energy(sigma->0) = -90.38609010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9077236E-01 (-0.1311603E-01) number of electron 50.0000039 magnetization augmentation part 2.0702145 magnetization Broyden mixing: rms(total) = 0.42520E-01 rms(broyden)= 0.42499E-01 rms(prec ) = 0.87603E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 2.3912 1.0932 1.0932 1.5980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3105.75102682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80382126 PAW double counting = 5935.68120597 -5874.26002372 entropy T*S EENTRO = 0.02257531 eigenvalues EBANDS = -581.31498677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28741900 eV energy without entropy = -90.30999431 energy(sigma->0) = -90.29494410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9745843E-02 (-0.4104216E-02) number of electron 50.0000038 magnetization augmentation part 2.0608989 magnetization Broyden mixing: rms(total) = 0.30116E-01 rms(broyden)= 0.30104E-01 rms(prec ) = 0.55273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6042 2.3962 2.3962 0.9417 1.1435 1.1435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3115.10337822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16749375 PAW double counting = 5949.49857892 -5888.08890598 entropy T*S EENTRO = 0.02256405 eigenvalues EBANDS = -572.30504145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27767316 eV energy without entropy = -90.30023721 energy(sigma->0) = -90.28519451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4368225E-02 (-0.1126884E-02) number of electron 50.0000039 magnetization augmentation part 2.0673324 magnetization Broyden mixing: rms(total) = 0.15537E-01 rms(broyden)= 0.15527E-01 rms(prec ) = 0.32145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 2.6017 2.2414 1.0453 1.0642 1.1527 1.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3117.16344441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11428823 PAW double counting = 5868.10280414 -5806.65013262 entropy T*S EENTRO = 0.02353262 eigenvalues EBANDS = -570.24010511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28204138 eV energy without entropy = -90.30557400 energy(sigma->0) = -90.28988559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1708843E-02 (-0.2578195E-03) number of electron 50.0000039 magnetization augmentation part 2.0661912 magnetization Broyden mixing: rms(total) = 0.11232E-01 rms(broyden)= 0.11231E-01 rms(prec ) = 0.23201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6589 3.0608 2.7036 1.3028 1.3028 0.9716 1.1352 1.1352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3119.46439441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19618622 PAW double counting = 5885.79609315 -5824.34481321 entropy T*S EENTRO = 0.02339847 eigenvalues EBANDS = -568.02123622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28375022 eV energy without entropy = -90.30714869 energy(sigma->0) = -90.29154971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4533763E-02 (-0.2665737E-03) number of electron 50.0000039 magnetization augmentation part 2.0659778 magnetization Broyden mixing: rms(total) = 0.85512E-02 rms(broyden)= 0.85466E-02 rms(prec ) = 0.14060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6420 3.4312 2.4728 2.0275 0.9162 1.1016 1.1016 1.0424 1.0424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3121.33763969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20288141 PAW double counting = 5874.24732815 -5812.78520903 entropy T*S EENTRO = 0.02319482 eigenvalues EBANDS = -566.16985542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28828399 eV energy without entropy = -90.31147881 energy(sigma->0) = -90.29601559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1787434E-02 (-0.4144626E-04) number of electron 50.0000039 magnetization augmentation part 2.0652992 magnetization Broyden mixing: rms(total) = 0.51767E-02 rms(broyden)= 0.51762E-02 rms(prec ) = 0.92140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7754 4.5816 2.6239 2.2117 0.9485 1.0465 1.1620 1.1620 1.1211 1.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.18214083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23090119 PAW double counting = 5886.10289918 -5824.64297505 entropy T*S EENTRO = 0.02350148 eigenvalues EBANDS = -565.35327315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29007142 eV energy without entropy = -90.31357290 energy(sigma->0) = -90.29790525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3291031E-02 (-0.9870978E-04) number of electron 50.0000039 magnetization augmentation part 2.0640970 magnetization Broyden mixing: rms(total) = 0.37073E-02 rms(broyden)= 0.37018E-02 rms(prec ) = 0.57356E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8543 5.6111 2.7109 2.2648 1.7192 0.9558 0.9558 1.1047 1.1047 1.0579 1.0579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.82911924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23895547 PAW double counting = 5887.78838172 -5826.33141830 entropy T*S EENTRO = 0.02391296 eigenvalues EBANDS = -564.71509083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29336245 eV energy without entropy = -90.31727541 energy(sigma->0) = -90.30133344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1643931E-02 (-0.2074186E-04) number of electron 50.0000039 magnetization augmentation part 2.0646816 magnetization Broyden mixing: rms(total) = 0.22761E-02 rms(broyden)= 0.22756E-02 rms(prec ) = 0.34349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8180 5.9613 2.7481 2.3935 1.7205 1.0713 1.0713 1.0794 1.0794 0.8871 0.9933 0.9933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.83170833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23047436 PAW double counting = 5886.08428784 -5824.62634533 entropy T*S EENTRO = 0.02390736 eigenvalues EBANDS = -564.70663806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29500638 eV energy without entropy = -90.31891375 energy(sigma->0) = -90.30297550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.5405954E-03 (-0.1184947E-04) number of electron 50.0000039 magnetization augmentation part 2.0647924 magnetization Broyden mixing: rms(total) = 0.14895E-02 rms(broyden)= 0.14877E-02 rms(prec ) = 0.23360E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8684 6.3765 2.8496 2.1324 2.1324 1.0746 1.0746 1.2609 1.2609 1.1614 1.1614 0.9680 0.9680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.84358378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22972036 PAW double counting = 5886.80730040 -5825.34947518 entropy T*S EENTRO = 0.02381974 eigenvalues EBANDS = -564.69434428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29554698 eV energy without entropy = -90.31936672 energy(sigma->0) = -90.30348689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.6853827E-03 (-0.1392975E-04) number of electron 50.0000039 magnetization augmentation part 2.0650376 magnetization Broyden mixing: rms(total) = 0.14960E-02 rms(broyden)= 0.14949E-02 rms(prec ) = 0.19941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9187 7.2555 3.5365 2.5867 2.1723 1.0631 1.0631 1.3275 1.0869 1.0869 0.9179 0.9179 0.9644 0.9644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.74889439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22362127 PAW double counting = 5884.88117716 -5823.42292438 entropy T*S EENTRO = 0.02386642 eigenvalues EBANDS = -564.78409419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29623236 eV energy without entropy = -90.32009878 energy(sigma->0) = -90.30418783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8373198E-04 (-0.1674121E-05) number of electron 50.0000039 magnetization augmentation part 2.0650463 magnetization Broyden mixing: rms(total) = 0.11859E-02 rms(broyden)= 0.11858E-02 rms(prec ) = 0.15295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9084 7.3191 3.7869 2.6358 2.1972 1.6307 1.1037 1.1037 1.1156 1.1156 0.9238 0.9597 0.9597 0.9327 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.76261813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22383979 PAW double counting = 5885.26792467 -5823.80991303 entropy T*S EENTRO = 0.02390944 eigenvalues EBANDS = -564.77047459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29631609 eV energy without entropy = -90.32022553 energy(sigma->0) = -90.30428590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.8764178E-04 (-0.4165885E-05) number of electron 50.0000039 magnetization augmentation part 2.0649064 magnetization Broyden mixing: rms(total) = 0.48693E-03 rms(broyden)= 0.48520E-03 rms(prec ) = 0.66098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9253 7.5349 4.2296 2.6565 2.3282 1.8306 1.1203 1.1203 1.0371 1.0371 0.9287 0.9287 1.0868 1.0868 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.76507761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22426107 PAW double counting = 5885.72118478 -5824.26336236 entropy T*S EENTRO = 0.02394642 eigenvalues EBANDS = -564.76837181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29640373 eV energy without entropy = -90.32035016 energy(sigma->0) = -90.30438588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.4635107E-04 (-0.5842448E-06) number of electron 50.0000039 magnetization augmentation part 2.0648732 magnetization Broyden mixing: rms(total) = 0.38853E-03 rms(broyden)= 0.38848E-03 rms(prec ) = 0.50027E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9292 7.7897 4.4096 2.6146 2.6146 1.8084 1.0975 1.0975 1.4084 1.1421 1.1421 1.0115 0.9438 0.9813 0.9813 0.9127 0.9127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.75848822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22412978 PAW double counting = 5885.76688929 -5824.30906293 entropy T*S EENTRO = 0.02394148 eigenvalues EBANDS = -564.77487525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29645008 eV energy without entropy = -90.32039157 energy(sigma->0) = -90.30443058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.2848290E-04 (-0.2998881E-06) number of electron 50.0000039 magnetization augmentation part 2.0648643 magnetization Broyden mixing: rms(total) = 0.34799E-03 rms(broyden)= 0.34797E-03 rms(prec ) = 0.44517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9826 7.9839 4.8867 3.0060 2.5760 2.2022 1.8000 0.9502 0.9502 1.0941 1.0941 1.1203 1.1203 1.0517 1.0517 0.9497 0.9497 0.9169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.75930235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22424190 PAW double counting = 5885.74352226 -5824.28567375 entropy T*S EENTRO = 0.02396912 eigenvalues EBANDS = -564.77425150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29647857 eV energy without entropy = -90.32044768 energy(sigma->0) = -90.30446827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.9891842E-05 (-0.2452787E-06) number of electron 50.0000039 magnetization augmentation part 2.0648643 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.89586457 -Hartree energ DENC = -3122.76410473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22453257 PAW double counting = 5885.66899771 -5824.21114514 entropy T*S EENTRO = 0.02399598 eigenvalues EBANDS = -564.76978061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29648846 eV energy without entropy = -90.32048444 energy(sigma->0) = -90.30448712 -------------------------------------------------------------------------------------------------------- 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 -79.6473 2 -79.5757 3 -79.5835 4 -79.6063 5 -93.0311 6 -93.0109 7 -93.0850 8 -93.4003 9 -39.6223 10 -39.5882 11 -39.6924 12 -39.6425 13 -39.5670 14 -39.5744 15 -40.7000 16 -39.7291 17 -39.7828 18 -41.1084 E-fermi : -5.6665 XC(G=0): -2.5651 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2883 2.00000 2 -23.7436 2.00000 3 -23.6971 2.00000 4 -23.1266 2.00000 5 -14.3567 2.00000 6 -13.1217 2.00000 7 -12.9972 2.00000 8 -11.2779 2.00000 9 -10.7273 2.00000 10 -10.0321 2.00000 11 -9.5421 2.00000 12 -9.2326 2.00000 13 -9.1428 2.00000 14 -8.9553 2.00000 15 -8.4466 2.00000 16 -8.3581 2.00000 17 -8.0307 2.00000 18 -7.4718 2.00000 19 -7.4424 2.00000 20 -7.0247 2.00000 21 -6.9447 2.00000 22 -6.4740 2.00000 23 -6.1393 2.00416 24 -5.9776 2.05023 25 -5.8150 1.94773 26 0.0112 0.00000 27 0.2696 0.00000 28 0.4871 0.00000 29 0.6657 0.00000 30 0.8086 0.00000 31 1.3257 0.00000 32 1.3832 0.00000 33 1.5237 0.00000 34 1.5808 0.00000 35 1.6670 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2886 2.00000 2 -23.7441 2.00000 3 -23.6976 2.00000 4 -23.1272 2.00000 5 -14.3569 2.00000 6 -13.1221 2.00000 7 -12.9975 2.00000 8 -11.2784 2.00000 9 -10.7276 2.00000 10 -10.0317 2.00000 11 -9.5431 2.00000 12 -9.2334 2.00000 13 -9.1436 2.00000 14 -8.9553 2.00000 15 -8.4472 2.00000 16 -8.3586 2.00000 17 -8.0310 2.00000 18 -7.4727 2.00000 19 -7.4433 2.00000 20 -7.0258 2.00000 21 -6.9456 2.00000 22 -6.4746 2.00000 23 -6.1394 2.00415 24 -5.9775 2.05027 25 -5.8190 1.95978 26 0.1982 0.00000 27 0.2653 0.00000 28 0.4580 0.00000 29 0.6489 0.00000 30 0.7995 0.00000 31 1.0128 0.00000 32 1.3696 0.00000 33 1.4352 0.00000 34 1.5722 0.00000 35 1.7566 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2886 2.00000 2 -23.7441 2.00000 3 -23.6977 2.00000 4 -23.1271 2.00000 5 -14.3556 2.00000 6 -13.1260 2.00000 7 -12.9974 2.00000 8 -11.2703 2.00000 9 -10.7247 2.00000 10 -10.0408 2.00000 11 -9.5493 2.00000 12 -9.2413 2.00000 13 -9.1420 2.00000 14 -8.9561 2.00000 15 -8.4477 2.00000 16 -8.3336 2.00000 17 -8.0423 2.00000 18 -7.4624 2.00000 19 -7.4400 2.00000 20 -7.0297 2.00000 21 -6.9413 2.00000 22 -6.4811 2.00000 23 -6.1475 2.00350 24 -5.9872 2.04578 25 -5.8104 1.93298 26 0.0990 0.00000 27 0.3587 0.00000 28 0.5234 0.00000 29 0.5883 0.00000 30 0.9562 0.00000 31 1.2129 0.00000 32 1.2740 0.00000 33 1.4058 0.00000 34 1.5790 0.00000 35 1.7126 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2886 2.00000 2 -23.7442 2.00000 3 -23.6976 2.00000 4 -23.1270 2.00000 5 -14.3569 2.00000 6 -13.1220 2.00000 7 -12.9974 2.00000 8 -11.2783 2.00000 9 -10.7278 2.00000 10 -10.0325 2.00000 11 -9.5425 2.00000 12 -9.2331 2.00000 13 -9.1442 2.00000 14 -8.9556 2.00000 15 -8.4459 2.00000 16 -8.3585 2.00000 17 -8.0319 2.00000 18 -7.4727 2.00000 19 -7.4433 2.00000 20 -7.0259 2.00000 21 -6.9434 2.00000 22 -6.4750 2.00000 23 -6.1417 2.00396 24 -5.9781 2.05003 25 -5.8169 1.95363 26 0.1813 0.00000 27 0.2538 0.00000 28 0.5201 0.00000 29 0.6229 0.00000 30 0.8163 0.00000 31 0.8783 0.00000 32 1.3872 0.00000 33 1.5009 0.00000 34 1.6928 0.00000 35 1.7592 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2886 2.00000 2 -23.7442 2.00000 3 -23.6976 2.00000 4 -23.1271 2.00000 5 -14.3556 2.00000 6 -13.1262 2.00000 7 -12.9973 2.00000 8 -11.2702 2.00000 9 -10.7242 2.00000 10 -10.0402 2.00000 11 -9.5498 2.00000 12 -9.2415 2.00000 13 -9.1424 2.00000 14 -8.9555 2.00000 15 -8.4477 2.00000 16 -8.3335 2.00000 17 -8.0423 2.00000 18 -7.4623 2.00000 19 -7.4403 2.00000 20 -7.0300 2.00000 21 -6.9417 2.00000 22 -6.4806 2.00000 23 -6.1471 2.00353 24 -5.9860 2.04633 25 -5.8137 1.94372 26 0.2715 0.00000 27 0.3670 0.00000 28 0.5646 0.00000 29 0.6391 0.00000 30 0.8586 0.00000 31 0.9465 0.00000 32 1.2998 0.00000 33 1.4220 0.00000 34 1.4811 0.00000 35 1.5821 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2885 2.00000 2 -23.7442 2.00000 3 -23.6977 2.00000 4 -23.1270 2.00000 5 -14.3557 2.00000 6 -13.1261 2.00000 7 -12.9972 2.00000 8 -11.2703 2.00000 9 -10.7245 2.00000 10 -10.0410 2.00000 11 -9.5491 2.00000 12 -9.2413 2.00000 13 -9.1431 2.00000 14 -8.9560 2.00000 15 -8.4465 2.00000 16 -8.3335 2.00000 17 -8.0431 2.00000 18 -7.4624 2.00000 19 -7.4400 2.00000 20 -7.0298 2.00000 21 -6.9394 2.00000 22 -6.4810 2.00000 23 -6.1489 2.00340 24 -5.9868 2.04598 25 -5.8116 1.93689 26 0.2208 0.00000 27 0.3918 0.00000 28 0.5149 0.00000 29 0.6110 0.00000 30 0.9544 0.00000 31 0.9845 0.00000 32 1.2322 0.00000 33 1.3887 0.00000 34 1.5814 0.00000 35 1.6484 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2886 2.00000 2 -23.7440 2.00000 3 -23.6977 2.00000 4 -23.1271 2.00000 5 -14.3569 2.00000 6 -13.1220 2.00000 7 -12.9974 2.00000 8 -11.2784 2.00000 9 -10.7274 2.00000 10 -10.0317 2.00000 11 -9.5430 2.00000 12 -9.2333 2.00000 13 -9.1447 2.00000 14 -8.9551 2.00000 15 -8.4459 2.00000 16 -8.3585 2.00000 17 -8.0318 2.00000 18 -7.4727 2.00000 19 -7.4437 2.00000 20 -7.0261 2.00000 21 -6.9437 2.00000 22 -6.4747 2.00000 23 -6.1407 2.00404 24 -5.9771 2.05047 25 -5.8202 1.96324 26 0.2276 0.00000 27 0.3092 0.00000 28 0.5516 0.00000 29 0.6731 0.00000 30 0.8272 0.00000 31 0.9715 0.00000 32 1.2497 0.00000 33 1.4133 0.00000 34 1.4502 0.00000 35 1.6332 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2881 2.00000 2 -23.7438 2.00000 3 -23.6973 2.00000 4 -23.1267 2.00000 5 -14.3555 2.00000 6 -13.1259 2.00000 7 -12.9971 2.00000 8 -11.2698 2.00000 9 -10.7238 2.00000 10 -10.0398 2.00000 11 -9.5494 2.00000 12 -9.2411 2.00000 13 -9.1432 2.00000 14 -8.9550 2.00000 15 -8.4461 2.00000 16 -8.3332 2.00000 17 -8.0425 2.00000 18 -7.4618 2.00000 19 -7.4397 2.00000 20 -7.0296 2.00000 21 -6.9394 2.00000 22 -6.4802 2.00000 23 -6.1479 2.00347 24 -5.9850 2.04683 25 -5.8144 1.94589 26 0.3228 0.00000 27 0.3964 0.00000 28 0.5874 0.00000 29 0.6166 0.00000 30 0.9592 0.00000 31 1.0515 0.00000 32 1.2361 0.00000 33 1.2682 0.00000 34 1.5090 0.00000 35 1.5747 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.672 -16.751 -0.046 -0.022 0.005 0.058 0.027 -0.007 -16.751 20.554 0.059 0.028 -0.007 -0.074 -0.035 0.008 -0.046 0.059 -10.246 0.012 -0.039 12.656 -0.017 0.052 -0.022 0.028 0.012 -10.245 0.061 -0.017 12.655 -0.082 0.005 -0.007 -0.039 0.061 -10.331 0.052 -0.082 12.770 0.058 -0.074 12.656 -0.017 0.052 -15.552 0.022 -0.070 0.027 -0.035 -0.017 12.655 -0.082 0.022 -15.550 0.110 -0.007 0.008 0.052 -0.082 12.770 -0.070 0.110 -15.705 total augmentation occupancy for first ion, spin component: 1 3.007 0.571 0.164 0.074 -0.020 0.066 0.030 -0.008 0.571 0.140 0.151 0.070 -0.017 0.031 0.014 -0.004 0.164 0.151 2.279 -0.029 0.080 0.287 -0.018 0.054 0.074 0.070 -0.029 2.287 -0.118 -0.018 0.288 -0.084 -0.020 -0.017 0.080 -0.118 2.445 0.054 -0.084 0.403 0.066 0.031 0.287 -0.018 0.054 0.041 -0.005 0.015 0.030 0.014 -0.018 0.288 -0.084 -0.005 0.042 -0.023 -0.008 -0.004 0.054 -0.084 0.403 0.015 -0.023 0.075 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 26.41925 1300.95267 -173.47823 -61.20249 -79.70488 -743.84498 Hartree 763.67760 1724.52159 634.56113 -49.99422 -53.29438 -488.04462 E(xc) -204.82255 -204.10222 -205.09474 -0.14130 -0.19219 -0.65715 Local -1369.79259 -3582.61607 -1050.00000 111.05181 129.63964 1209.56995 n-local 12.83454 14.21424 16.50544 1.44017 0.61634 -0.25363 augment 7.88681 6.95984 7.75359 -0.19713 -0.00346 0.77204 Kinetic 753.44934 734.89594 757.94681 -3.70281 2.54548 24.11050 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8145430 2.3590413 -4.2729470 -2.7459862 -0.3934563 1.6521045 in kB -4.5093969 3.7796024 -6.8460189 -4.3995568 -0.6303868 2.6469644 external PRESSURE = -2.5252711 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.412E+02 0.202E+03 0.687E+02 0.433E+02 -.221E+03 -.776E+02 -.199E+01 0.189E+02 0.886E+01 0.686E-03 -.577E-03 -.609E-03 -.109E+03 -.363E+02 0.164E+03 0.107E+03 0.369E+02 -.181E+03 0.263E+01 -.477E+00 0.161E+02 0.503E-03 -.859E-04 -.378E-03 0.690E+02 0.696E+02 -.195E+03 -.637E+02 -.758E+02 0.215E+03 -.528E+01 0.619E+01 -.194E+02 0.390E-03 -.394E-03 -.481E-03 0.921E+02 -.139E+03 -.573E+01 -.101E+03 0.146E+03 -.143E+01 0.917E+01 -.689E+01 0.708E+01 0.686E-03 0.557E-03 -.783E-03 0.117E+03 0.144E+03 -.118E+02 -.120E+03 -.146E+03 0.117E+02 0.283E+01 0.200E+01 0.669E-01 0.784E-03 -.382E-03 -.716E-03 -.176E+03 0.790E+02 0.431E+02 0.179E+03 -.780E+02 -.431E+02 -.285E+01 -.128E+01 0.125E+00 0.959E-04 -.104E-02 0.117E-03 0.109E+03 -.850E+02 -.140E+03 -.111E+03 0.859E+02 0.143E+03 0.192E+01 -.966E+00 -.264E+01 0.457E-03 0.264E-03 -.600E-03 -.719E+02 -.164E+03 0.611E+02 0.788E+02 0.164E+03 -.627E+02 -.707E+01 -.271E+00 0.202E+01 -.918E-04 0.529E-03 0.122E-03 0.110E+02 0.426E+02 -.284E+02 -.110E+02 -.454E+02 0.303E+02 0.715E-01 0.262E+01 -.190E+01 0.679E-04 -.879E-04 -.833E-04 0.464E+02 0.152E+02 0.275E+02 -.490E+02 -.150E+02 -.296E+02 0.246E+01 -.127E+00 0.202E+01 0.167E-04 -.706E-04 -.829E-04 -.321E+02 0.216E+02 0.411E+02 0.335E+02 -.229E+02 -.438E+02 -.134E+01 0.105E+01 0.275E+01 0.146E-04 -.711E-04 0.331E-04 -.470E+02 0.565E+01 -.292E+02 0.492E+02 -.550E+01 0.317E+02 -.200E+01 -.343E+00 -.242E+01 0.270E-04 -.673E-04 -.590E-04 0.515E+02 -.142E+02 -.119E+02 -.545E+02 0.146E+02 0.117E+02 0.311E+01 -.472E+00 0.817E-01 -.109E-03 0.350E-04 -.509E-04 -.536E+01 -.225E+02 -.493E+02 0.657E+01 0.236E+02 0.519E+02 -.113E+01 -.111E+01 -.273E+01 0.105E-03 0.744E-04 0.687E-04 0.352E+01 -.392E+02 0.274E+02 -.197E+01 0.424E+02 -.305E+02 -.212E+01 -.262E+01 0.323E+01 0.102E-03 -.583E-05 0.173E-04 -.838E+01 -.292E+02 0.457E+02 0.812E+01 0.304E+02 -.482E+02 -.277E+00 -.116E+01 0.285E+01 0.702E-04 0.492E-04 0.134E-04 -.395E+02 -.334E+02 -.186E+02 0.416E+02 0.349E+02 0.204E+02 -.211E+01 -.154E+01 -.176E+01 0.173E-05 0.319E-04 -.613E-04 0.323E+02 -.323E+02 0.373E+00 -.348E+02 0.310E+02 0.230E+01 0.268E+01 0.236E+01 -.329E+01 0.105E-03 -.537E-04 0.268E-04 ----------------------------------------------------------------------------------------------- 0.131E+01 -.158E+02 -.110E+02 -.711E-14 -.497E-13 0.711E-14 -.130E+01 0.159E+02 0.110E+02 0.391E-02 -.129E-02 -.351E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68738 2.22534 4.87377 0.143389 -0.060342 -0.009479 5.41816 4.68425 4.08311 0.303888 0.098068 -0.240740 3.26805 3.55191 6.77926 0.018354 -0.004400 0.065616 3.65517 5.88059 5.49366 0.335895 -0.212670 -0.078983 3.30948 2.25537 5.77100 -0.042622 -0.020755 0.040465 5.94068 3.19461 4.43544 0.068820 -0.207895 0.083676 2.95649 5.16668 6.79919 0.045684 -0.059310 0.020037 4.98905 6.20366 4.49451 -0.152339 -0.528614 0.400119 3.27691 1.05256 6.63043 0.014408 -0.137731 0.006213 2.16134 2.31559 4.83384 -0.106102 -0.025142 -0.067809 6.55897 2.68653 3.18884 0.050400 -0.258224 0.050028 6.88805 3.33628 5.57170 0.149191 -0.198506 0.063271 1.48255 5.39539 6.74478 0.089343 0.011323 -0.123555 3.50179 5.69977 8.08162 0.072018 0.019438 -0.141169 3.68687 7.87128 4.27047 -0.572369 0.520013 0.171025 5.04833 6.80773 3.11779 -0.539340 0.051356 0.331031 5.98356 6.93054 5.33521 -0.055556 -0.044548 0.044026 3.28804 7.46710 4.80597 0.176937 1.057939 -0.613771 ----------------------------------------------------------------------------------- total drift: 0.013778 0.013941 -0.001694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2964884595 eV energy without entropy= -90.3204844374 energy(sigma->0) = -90.30448712 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.971 0.005 4.213 2 1.236 2.995 0.005 4.236 3 1.237 2.973 0.005 4.215 4 1.235 2.971 0.004 4.211 5 0.674 0.962 0.307 1.943 6 0.674 0.972 0.319 1.965 7 0.670 0.953 0.306 1.929 8 0.667 0.924 0.294 1.885 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.150 0.001 0.000 0.150 17 0.151 0.001 0.000 0.152 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.16 15.73 1.25 26.13 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 159.644 User time (sec): 158.857 System time (sec): 0.788 Elapsed time (sec): 159.819 Maximum memory used (kb): 894128. Average memory used (kb): N/A Minor page faults: 175398 Major page faults: 0 Voluntary context switches: 2736