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 04:58:43 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 0.476 0.224 0.487- 6 1.64 5 1.65 2 0.571 0.474 0.453- 6 1.62 8 1.63 3 0.305 0.355 0.657- 7 1.64 5 1.65 4 0.329 0.576 0.507- 7 1.66 8 1.71 5 0.332 0.220 0.566- 9 1.48 10 1.50 1 1.65 3 1.65 6 0.608 0.317 0.454- 11 1.47 12 1.48 2 1.62 1 1.64 7 0.286 0.517 0.657- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.71 9 0.338 0.106 0.661- 5 1.48 10 0.223 0.205 0.464- 5 1.50 11 0.661 0.283 0.321- 6 1.47 12 0.708 0.294 0.560- 6 1.48 13 0.145 0.545 0.695- 7 1.49 14 0.376 0.582 0.755- 7 1.49 15 0.392 0.817 0.521- 16 0.469 0.658 0.305- 8 1.49 17 0.581 0.705 0.514- 8 1.50 18 0.325 0.783 0.508- 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) 0.476105640 0.224006330 0.486515680 0.570514350 0.474370030 0.452756460 0.305273580 0.354606110 0.657078410 0.329073150 0.575814080 0.507329890 0.332028000 0.219847850 0.565839220 0.607850180 0.316583930 0.454320110 0.286031730 0.517097680 0.656811050 0.484107510 0.612247360 0.446320820 0.338276520 0.106045450 0.660803680 0.223402430 0.204576130 0.464050510 0.660672450 0.282914480 0.320861400 0.708417280 0.294385490 0.560387460 0.144949650 0.544900010 0.694540590 0.376455600 0.582018070 0.755429920 0.392349570 0.817148110 0.520607960 0.469482080 0.658089320 0.305245860 0.580586630 0.704681690 0.514429600 0.324509580 0.783185700 0.507729440 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) 0.47610564 0.22400633 0.48651568 0.57051435 0.47437003 0.45275646 0.30527358 0.35460611 0.65707841 0.32907315 0.57581408 0.50732989 0.33202800 0.21984785 0.56583922 0.60785018 0.31658393 0.45432011 0.28603173 0.51709768 0.65681105 0.48410751 0.61224736 0.44632082 0.33827652 0.10604545 0.66080368 0.22340243 0.20457613 0.46405051 0.66067245 0.28291448 0.32086140 0.70841728 0.29438549 0.56038746 0.14494965 0.54490001 0.69454059 0.37645560 0.58201807 0.75542992 0.39234957 0.81714811 0.52060796 0.46948208 0.65808932 0.30524586 0.58058663 0.70468169 0.51442960 0.32450958 0.78318570 0.50772944 position of ions in cartesian coordinates (Angst): 4.76105640 2.24006330 4.86515680 5.70514350 4.74370030 4.52756460 3.05273580 3.54606110 6.57078410 3.29073150 5.75814080 5.07329890 3.32028000 2.19847850 5.65839220 6.07850180 3.16583930 4.54320110 2.86031730 5.17097680 6.56811050 4.84107510 6.12247360 4.46320820 3.38276520 1.06045450 6.60803680 2.23402430 2.04576130 4.64050510 6.60672450 2.82914480 3.20861400 7.08417280 2.94385490 5.60387460 1.44949650 5.44900010 6.94540590 3.76455600 5.82018070 7.55429920 3.92349570 8.17148110 5.20607960 4.69482080 6.58089320 3.05245860 5.80586630 7.04681690 5.14429600 3.24509580 7.83185700 5.07729440 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1342 Maximum index for augmentation-charges 4068 (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 : 640 total energy-change (2. order) : 0.3710422E+03 (-0.1434842E+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 = 1140.52182622 -Hartree energ DENC = -2931.63923875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43318326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01471848 eigenvalues EBANDS = -270.98368678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.04218345 eV energy without entropy = 371.05690194 energy(sigma->0) = 371.04708962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3672234E+03 (-0.3552554E+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 = 1140.52182622 -Hartree energ DENC = -2931.63923875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43318326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00490618 eigenvalues EBANDS = -638.22666959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.81882532 eV energy without entropy = 3.81391913 energy(sigma->0) = 3.81718992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9985240E+02 (-0.9950734E+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 = 1140.52182622 -Hartree energ DENC = -2931.63923875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43318326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01588950 eigenvalues EBANDS = -738.09005744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03357922 eV energy without entropy = -96.04946872 energy(sigma->0) = -96.03887572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4474675E+01 (-0.4463240E+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 = 1140.52182622 -Hartree energ DENC = -2931.63923875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43318326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02362220 eigenvalues EBANDS = -742.57246552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.50825460 eV energy without entropy = -100.53187680 energy(sigma->0) = -100.51612866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8803756E-01 (-0.8799689E-01) number of electron 49.9999837 magnetization augmentation part 2.6915298 magnetization Broyden mixing: rms(total) = 0.22586E+01 rms(broyden)= 0.22577E+01 rms(prec ) = 0.27587E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -2931.63923875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.43318326 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02326435 eigenvalues EBANDS = -742.66014522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.59629215 eV energy without entropy = -100.61955650 energy(sigma->0) = -100.60404694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8543226E+01 (-0.3052995E+01) number of electron 49.9999860 magnetization augmentation part 2.1250629 magnetization Broyden mixing: rms(total) = 0.11814E+01 rms(broyden)= 0.11811E+01 rms(prec ) = 0.13127E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 1.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3032.96148681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.15805883 PAW double counting = 3144.54729830 -3082.91893524 entropy T*S EENTRO = 0.01879676 eigenvalues EBANDS = -638.05377574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.05306648 eV energy without entropy = -92.07186324 energy(sigma->0) = -92.05933207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8332374E+00 (-0.1717741E+00) number of electron 49.9999862 magnetization augmentation part 2.0367432 magnetization Broyden mixing: rms(total) = 0.48057E+00 rms(broyden)= 0.48050E+00 rms(prec ) = 0.58535E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 1.1207 1.4290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3059.62467604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.28539626 PAW double counting = 4842.04435602 -4780.53778182 entropy T*S EENTRO = 0.01600084 eigenvalues EBANDS = -612.56010176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21982909 eV energy without entropy = -91.23582993 energy(sigma->0) = -91.22516271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3775171E+00 (-0.5545542E-01) number of electron 49.9999861 magnetization augmentation part 2.0585117 magnetization Broyden mixing: rms(total) = 0.16435E+00 rms(broyden)= 0.16434E+00 rms(prec ) = 0.22502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.1858 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3075.24616551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54226923 PAW double counting = 5590.27159161 -5528.76825024 entropy T*S EENTRO = 0.01401594 eigenvalues EBANDS = -597.81275046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84231202 eV energy without entropy = -90.85632796 energy(sigma->0) = -90.84698400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8720990E-01 (-0.1272790E-01) number of electron 49.9999861 magnetization augmentation part 2.0595721 magnetization Broyden mixing: rms(total) = 0.42154E-01 rms(broyden)= 0.42130E-01 rms(prec ) = 0.86652E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 2.3822 1.0918 1.0918 1.5540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3091.46879035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54615822 PAW double counting = 5886.99674578 -5825.54997530 entropy T*S EENTRO = 0.01349832 eigenvalues EBANDS = -582.44971620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75510212 eV energy without entropy = -90.76860044 energy(sigma->0) = -90.75960156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1002956E-01 (-0.3627900E-02) number of electron 49.9999862 magnetization augmentation part 2.0509307 magnetization Broyden mixing: rms(total) = 0.28312E-01 rms(broyden)= 0.28302E-01 rms(prec ) = 0.54008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6469 2.4989 2.4989 0.9465 1.1451 1.1451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3100.50086377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89932397 PAW double counting = 5904.22248409 -5842.78701846 entropy T*S EENTRO = 0.01355910 eigenvalues EBANDS = -573.74953490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74507256 eV energy without entropy = -90.75863166 energy(sigma->0) = -90.74959226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.3955139E-02 (-0.8752920E-03) number of electron 49.9999862 magnetization augmentation part 2.0561691 magnetization Broyden mixing: rms(total) = 0.13684E-01 rms(broyden)= 0.13677E-01 rms(prec ) = 0.29939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6151 2.7133 1.8440 1.8440 0.9670 1.1610 1.1610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3103.23021002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87030202 PAW double counting = 5826.94064535 -5765.46454610 entropy T*S EENTRO = 0.01358601 eigenvalues EBANDS = -571.03578238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74902770 eV energy without entropy = -90.76261371 energy(sigma->0) = -90.75355637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3069967E-02 (-0.2277018E-03) number of electron 49.9999862 magnetization augmentation part 2.0549667 magnetization Broyden mixing: rms(total) = 0.81839E-02 rms(broyden)= 0.81828E-02 rms(prec ) = 0.18688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7426 3.4640 2.5120 2.0234 1.1234 1.1234 0.9759 0.9759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3105.98465396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96495189 PAW double counting = 5847.40969556 -5785.93295891 entropy T*S EENTRO = 0.01346815 eigenvalues EBANDS = -568.37957780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75209766 eV energy without entropy = -90.76556581 energy(sigma->0) = -90.75658705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3697956E-02 (-0.1264279E-03) number of electron 49.9999862 magnetization augmentation part 2.0557674 magnetization Broyden mixing: rms(total) = 0.65967E-02 rms(broyden)= 0.65956E-02 rms(prec ) = 0.11354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7582 3.6420 2.3741 2.3741 0.9381 1.1366 1.1366 1.2320 1.2320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3107.47626703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95896799 PAW double counting = 5833.69887235 -5772.21306955 entropy T*S EENTRO = 0.01345999 eigenvalues EBANDS = -566.89473679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75579562 eV energy without entropy = -90.76925561 energy(sigma->0) = -90.76028228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3686253E-02 (-0.1348147E-03) number of electron 49.9999862 magnetization augmentation part 2.0540425 magnetization Broyden mixing: rms(total) = 0.45910E-02 rms(broyden)= 0.45866E-02 rms(prec ) = 0.73447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8512 5.2152 2.6631 2.2460 1.4030 1.1123 1.1123 0.8917 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.41469309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98039617 PAW double counting = 5845.00534899 -5783.52507123 entropy T*S EENTRO = 0.01359505 eigenvalues EBANDS = -565.97603518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75948187 eV energy without entropy = -90.77307692 energy(sigma->0) = -90.76401356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1395418E-02 (-0.2372437E-04) number of electron 49.9999862 magnetization augmentation part 2.0538741 magnetization Broyden mixing: rms(total) = 0.40638E-02 rms(broyden)= 0.40635E-02 rms(prec ) = 0.57838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 5.8801 2.7334 2.3473 1.7805 1.1043 1.1043 0.9363 0.9363 1.0372 1.0372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.58558571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97877986 PAW double counting = 5845.90744449 -5784.42700378 entropy T*S EENTRO = 0.01356120 eigenvalues EBANDS = -565.80505078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76087729 eV energy without entropy = -90.77443849 energy(sigma->0) = -90.76539769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1486411E-02 (-0.4297660E-04) number of electron 49.9999862 magnetization augmentation part 2.0544257 magnetization Broyden mixing: rms(total) = 0.20634E-02 rms(broyden)= 0.20604E-02 rms(prec ) = 0.30696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9936 6.7763 3.1693 2.6027 1.9847 1.1496 1.1496 1.2097 0.9641 0.8897 1.0168 1.0168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.58238105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97329730 PAW double counting = 5844.47471747 -5782.99362148 entropy T*S EENTRO = 0.01351390 eigenvalues EBANDS = -565.80486726 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76236370 eV energy without entropy = -90.77587760 energy(sigma->0) = -90.76686833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.7232233E-03 (-0.1168783E-04) number of electron 49.9999862 magnetization augmentation part 2.0548841 magnetization Broyden mixing: rms(total) = 0.12521E-02 rms(broyden)= 0.12512E-02 rms(prec ) = 0.16850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9776 7.0996 3.4222 2.5566 2.1118 1.3998 1.1339 1.1339 0.9231 0.9859 0.9859 0.9889 0.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.49396421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96678789 PAW double counting = 5842.80857546 -5781.32674130 entropy T*S EENTRO = 0.01354096 eigenvalues EBANDS = -565.88826315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76308693 eV energy without entropy = -90.77662789 energy(sigma->0) = -90.76760058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2305055E-03 (-0.2792945E-05) number of electron 49.9999862 magnetization augmentation part 2.0548746 magnetization Broyden mixing: rms(total) = 0.75310E-03 rms(broyden)= 0.75286E-03 rms(prec ) = 0.99073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0485 7.3819 4.0757 2.5482 2.5482 1.7713 1.0067 1.0067 1.1568 1.1568 1.0561 1.0561 0.9332 0.9332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.46391158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96518057 PAW double counting = 5842.40090463 -5780.91901163 entropy T*S EENTRO = 0.01354264 eigenvalues EBANDS = -565.91699948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76331743 eV energy without entropy = -90.77686007 energy(sigma->0) = -90.76783165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) :-0.1507505E-03 (-0.1739192E-05) number of electron 49.9999862 magnetization augmentation part 2.0547285 magnetization Broyden mixing: rms(total) = 0.27932E-03 rms(broyden)= 0.27911E-03 rms(prec ) = 0.39395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0082 7.6194 4.2087 2.6297 2.4122 1.8511 1.0175 1.0175 1.1568 1.1568 1.0963 1.0963 1.0322 0.9476 0.8723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.45096730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96504449 PAW double counting = 5842.76210469 -5781.28037243 entropy T*S EENTRO = 0.01354313 eigenvalues EBANDS = -565.92979818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76346818 eV energy without entropy = -90.77701131 energy(sigma->0) = -90.76798256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2375120E-04 (-0.2811342E-06) number of electron 49.9999862 magnetization augmentation part 2.0546688 magnetization Broyden mixing: rms(total) = 0.13277E-03 rms(broyden)= 0.13267E-03 rms(prec ) = 0.21825E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0942 7.8411 4.7406 2.7304 2.7304 2.2975 1.8095 1.0008 1.0008 1.1768 1.1768 1.0829 1.0829 0.9006 0.9210 0.9210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.46045609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96574638 PAW double counting = 5843.14620163 -5781.66453560 entropy T*S EENTRO = 0.01354202 eigenvalues EBANDS = -565.92096768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76349193 eV energy without entropy = -90.77703395 energy(sigma->0) = -90.76800594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 389 total energy-change (2. order) :-0.2934313E-04 (-0.4383532E-06) number of electron 49.9999862 magnetization augmentation part 2.0546504 magnetization Broyden mixing: rms(total) = 0.14754E-03 rms(broyden)= 0.14747E-03 rms(prec ) = 0.18924E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0485 7.9256 4.9329 2.9936 2.5688 2.0830 1.8405 1.0121 1.0121 1.1628 1.1628 1.1360 1.1360 0.9628 0.9628 0.9417 0.9417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.46532107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96601460 PAW double counting = 5843.14623374 -5781.66458738 entropy T*S EENTRO = 0.01354185 eigenvalues EBANDS = -565.91638043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76352128 eV energy without entropy = -90.77706313 energy(sigma->0) = -90.76803523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1535900E-05 (-0.6733460E-07) number of electron 49.9999862 magnetization augmentation part 2.0546504 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1140.52182622 -Hartree energ DENC = -3108.46699790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96604001 PAW double counting = 5843.14775142 -5781.66612457 entropy T*S EENTRO = 0.01354265 eigenvalues EBANDS = -565.91471184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76352281 eV energy without entropy = -90.77706546 energy(sigma->0) = -90.76803703 -------------------------------------------------------------------------------------------------------- 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 -79.6623 2 -79.6795 3 -79.7249 4 -79.6282 5 -93.1399 6 -93.0204 7 -93.1739 8 -93.2907 9 -39.6081 10 -39.6371 11 -39.6392 12 -39.5957 13 -39.8214 14 -39.6903 15 -40.6172 16 -39.7290 17 -39.6821 18 -40.7439 E-fermi : -5.6553 XC(G=0): -2.5626 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3047 2.00000 2 -23.8059 2.00000 3 -23.7033 2.00000 4 -23.1864 2.00000 5 -14.2509 2.00000 6 -13.2283 2.00000 7 -12.8276 2.00000 8 -11.0793 2.00000 9 -10.6903 2.00000 10 -9.7261 2.00000 11 -9.5901 2.00000 12 -9.2903 2.00000 13 -9.1960 2.00000 14 -8.8594 2.00000 15 -8.6593 2.00000 16 -8.4012 2.00000 17 -8.1744 2.00000 18 -7.5759 2.00000 19 -7.4692 2.00000 20 -7.1818 2.00000 21 -7.0374 2.00000 22 -6.5312 2.00000 23 -6.2405 2.00028 24 -6.1164 2.00528 25 -5.8158 1.98126 26 0.1549 0.00000 27 0.2209 0.00000 28 0.4197 0.00000 29 0.6312 0.00000 30 0.8802 0.00000 31 1.3438 0.00000 32 1.3885 0.00000 33 1.4784 0.00000 34 1.5820 0.00000 35 1.6204 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3050 2.00000 2 -23.8065 2.00000 3 -23.7037 2.00000 4 -23.1869 2.00000 5 -14.2511 2.00000 6 -13.2286 2.00000 7 -12.8280 2.00000 8 -11.0799 2.00000 9 -10.6901 2.00000 10 -9.7245 2.00000 11 -9.5910 2.00000 12 -9.2934 2.00000 13 -9.1967 2.00000 14 -8.8597 2.00000 15 -8.6588 2.00000 16 -8.4018 2.00000 17 -8.1746 2.00000 18 -7.5768 2.00000 19 -7.4703 2.00000 20 -7.1827 2.00000 21 -7.0383 2.00000 22 -6.5325 2.00000 23 -6.2406 2.00028 24 -6.1161 2.00531 25 -5.8198 1.99111 26 0.1909 0.00000 27 0.3445 0.00000 28 0.4103 0.00000 29 0.7188 0.00000 30 0.8162 0.00000 31 1.1010 0.00000 32 1.3893 0.00000 33 1.4992 0.00000 34 1.5893 0.00000 35 1.6850 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-205.09634 -0.06369 0.02241 -0.47736 Local -1899.27857 -3588.02993 -487.84878 151.47983 144.69581 1025.90662 n-local 15.25728 14.11211 15.37445 0.55563 -0.70211 0.02453 augment 7.28546 7.02482 8.02311 -0.03773 0.06826 0.59300 Kinetic 741.85819 735.00786 765.67718 -1.53443 1.05066 17.57896 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.2299349 1.1350399 -3.2915838 -1.8151182 0.2702056 0.8557376 in kB -8.3792831 1.8185351 -5.2737010 -2.9081412 0.4329174 1.3710433 external PRESSURE = -3.9448163 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.7635228114 eV energy without entropy= -90.7770654576 energy(sigma->0) = -90.76803703 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.973 0.005 4.215 2 1.233 2.998 0.004 4.235 3 1.236 2.975 0.005 4.216 4 1.244 2.936 0.006 4.185 5 0.672 0.950 0.303 1.924 6 0.673 0.971 0.320 1.964 7 0.674 0.959 0.301 1.934 8 0.671 0.931 0.289 1.892 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.154 0.001 0.000 0.155 12 0.154 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.153 0.001 0.000 0.154 -------------------------------------------------- tot 9.17 15.70 1.23 26.10 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.452 User time (sec): 158.600 System time (sec): 0.852 Elapsed time (sec): 159.968 Maximum memory used (kb): 886096. Average memory used (kb): N/A Minor page faults: 172178 Major page faults: 0 Voluntary context switches: 4682