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 03:34:38 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 0.464 0.246 0.486- 6 1.63 5 1.64 2 0.532 0.496 0.412- 6 1.65 8 1.66 3 0.305 0.353 0.679- 5 1.63 7 1.65 4 0.309 0.593 0.573- 18 0.97 7 1.64 5 0.326 0.230 0.574- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.588 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.65 7 0.262 0.509 0.705- 14 1.48 13 1.50 4 1.64 3 1.65 8 0.550 0.661 0.401- 15 1.49 16 1.50 17 1.51 2 1.66 9 0.336 0.104 0.653- 5 1.49 10 0.215 0.222 0.475- 5 1.49 11 0.647 0.288 0.320- 6 1.48 12 0.691 0.349 0.550- 6 1.49 13 0.114 0.522 0.727- 7 1.50 14 0.343 0.555 0.821- 7 1.48 15 0.420 0.733 0.412- 8 1.49 16 0.605 0.690 0.264- 8 1.50 17 0.646 0.711 0.507- 8 1.51 18 0.260 0.666 0.532- 4 0.97 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) 0.464073560 0.246429050 0.486028290 0.532370570 0.496171200 0.412325540 0.305306560 0.353080780 0.678608960 0.308746800 0.592662340 0.572515060 0.326080900 0.229712390 0.573681370 0.587612820 0.343915550 0.442833300 0.261531140 0.509446760 0.705424830 0.549964150 0.660620020 0.400567560 0.335652190 0.104459000 0.652884700 0.214531400 0.221614970 0.474861090 0.646814360 0.288272970 0.319580950 0.690827380 0.348957620 0.549647490 0.113689190 0.522450780 0.726510300 0.342640770 0.554750380 0.821098940 0.420151780 0.733490220 0.411657870 0.605024650 0.690158030 0.263686150 0.645502050 0.710796440 0.506744640 0.259565790 0.665529380 0.532401000 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) 0.46407356 0.24642905 0.48602829 0.53237057 0.49617120 0.41232554 0.30530656 0.35308078 0.67860896 0.30874680 0.59266234 0.57251506 0.32608090 0.22971239 0.57368137 0.58761282 0.34391555 0.44283330 0.26153114 0.50944676 0.70542483 0.54996415 0.66062002 0.40056756 0.33565219 0.10445900 0.65288470 0.21453140 0.22161497 0.47486109 0.64681436 0.28827297 0.31958095 0.69082738 0.34895762 0.54964749 0.11368919 0.52245078 0.72651030 0.34264077 0.55475038 0.82109894 0.42015178 0.73349022 0.41165787 0.60502465 0.69015803 0.26368615 0.64550205 0.71079644 0.50674464 0.25956579 0.66552938 0.53240100 position of ions in cartesian coordinates (Angst): 4.64073560 2.46429050 4.86028290 5.32370570 4.96171200 4.12325540 3.05306560 3.53080780 6.78608960 3.08746800 5.92662340 5.72515060 3.26080900 2.29712390 5.73681370 5.87612820 3.43915550 4.42833300 2.61531140 5.09446760 7.05424830 5.49964150 6.60620020 4.00567560 3.35652190 1.04459000 6.52884700 2.14531400 2.21614970 4.74861090 6.46814360 2.88272970 3.19580950 6.90827380 3.48957620 5.49647490 1.13689190 5.22450780 7.26510300 3.42640770 5.54750380 8.21098940 4.20151780 7.33490220 4.11657870 6.05024650 6.90158030 2.63686150 6.45502050 7.10796440 5.06744640 2.59565790 6.65529380 5.32401000 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 : 640 total energy-change (2. order) : 0.3642343E+03 (-0.1435214E+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 = 981.40661038 -Hartree energ DENC = -2775.06982722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97755241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01089286 eigenvalues EBANDS = -274.79396612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.23429457 eV energy without entropy = 364.24518744 energy(sigma->0) = 364.23792553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3630363E+03 (-0.3501646E+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 = 981.40661038 -Hartree energ DENC = -2775.06982722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97755241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00895505 eigenvalues EBANDS = -637.85014563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.19796298 eV energy without entropy = 1.18900793 energy(sigma->0) = 1.19497796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9694601E+02 (-0.9662157E+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 = 981.40661038 -Hartree energ DENC = -2775.06982722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97755241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02476360 eigenvalues EBANDS = -734.81196001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.74804286 eV energy without entropy = -95.77280646 energy(sigma->0) = -95.75629739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4364004E+01 (-0.4353059E+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 = 981.40661038 -Hartree energ DENC = -2775.06982722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97755241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03152064 eigenvalues EBANDS = -739.18272131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11204711 eV energy without entropy = -100.14356775 energy(sigma->0) = -100.12255399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8296257E-01 (-0.8293021E-01) number of electron 49.9999913 magnetization augmentation part 2.6827513 magnetization Broyden mixing: rms(total) = 0.22271E+01 rms(broyden)= 0.22261E+01 rms(prec ) = 0.27398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2775.06982722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97755241 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03098960 eigenvalues EBANDS = -739.26515284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19500968 eV energy without entropy = -100.22599928 energy(sigma->0) = -100.20533955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8652158E+01 (-0.3071124E+01) number of electron 49.9999926 magnetization augmentation part 2.1217943 magnetization Broyden mixing: rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01 rms(prec ) = 0.12992E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 1.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2878.99713421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68533109 PAW double counting = 3107.99048841 -3046.41844052 entropy T*S EENTRO = 0.02974210 eigenvalues EBANDS = -631.87460006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.54285162 eV energy without entropy = -91.57259371 energy(sigma->0) = -91.55276565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8495364E+00 (-0.1805754E+00) number of electron 49.9999928 magnetization augmentation part 2.0347238 magnetization Broyden mixing: rms(total) = 0.48237E+00 rms(broyden)= 0.48231E+00 rms(prec ) = 0.59176E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 1.1344 1.4093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2906.24016238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79183929 PAW double counting = 4729.14539072 -4667.69646398 entropy T*S EENTRO = 0.02825007 eigenvalues EBANDS = -605.76393055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69331526 eV energy without entropy = -90.72156533 energy(sigma->0) = -90.70273195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4019720E+00 (-0.5532716E-01) number of electron 49.9999927 magnetization augmentation part 2.0561669 magnetization Broyden mixing: rms(total) = 0.16469E+00 rms(broyden)= 0.16468E+00 rms(prec ) = 0.23082E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 2.1730 1.1049 1.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2922.28377919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05709711 PAW double counting = 5460.41114534 -5398.97022299 entropy T*S EENTRO = 0.02860445 eigenvalues EBANDS = -590.57594956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29134325 eV energy without entropy = -90.31994771 energy(sigma->0) = -90.30087807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9629170E-01 (-0.1345157E-01) number of electron 49.9999927 magnetization augmentation part 2.0597633 magnetization Broyden mixing: rms(total) = 0.43564E-01 rms(broyden)= 0.43542E-01 rms(prec ) = 0.91544E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.3455 1.1208 1.1208 1.2838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2938.63339098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06106498 PAW double counting = 5750.12141484 -5688.73345908 entropy T*S EENTRO = 0.02828291 eigenvalues EBANDS = -575.08072581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19505155 eV energy without entropy = -90.22333447 energy(sigma->0) = -90.20447919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8886985E-02 (-0.3999518E-02) number of electron 49.9999927 magnetization augmentation part 2.0497873 magnetization Broyden mixing: rms(total) = 0.32813E-01 rms(broyden)= 0.32802E-01 rms(prec ) = 0.60941E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5983 2.3465 2.3465 0.9545 1.1720 1.1720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2946.82344798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40069347 PAW double counting = 5784.31497581 -5722.93980130 entropy T*S EENTRO = 0.02835253 eigenvalues EBANDS = -567.20869867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18616457 eV energy without entropy = -90.21451709 energy(sigma->0) = -90.19561541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.6053374E-02 (-0.1666212E-02) number of electron 49.9999927 magnetization augmentation part 2.0577828 magnetization Broyden mixing: rms(total) = 0.23589E-01 rms(broyden)= 0.23566E-01 rms(prec ) = 0.41320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4869 2.4660 2.4660 1.1490 1.1490 0.9210 0.7708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2949.45065752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36776920 PAW double counting = 5712.67932681 -5651.25518033 entropy T*S EENTRO = 0.02793825 eigenvalues EBANDS = -564.60317592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19221794 eV energy without entropy = -90.22015619 energy(sigma->0) = -90.20153069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2776391E-04 (-0.3591670E-03) number of electron 49.9999927 magnetization augmentation part 2.0550443 magnetization Broyden mixing: rms(total) = 0.15538E-01 rms(broyden)= 0.15535E-01 rms(prec ) = 0.28740E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 2.6342 2.6342 1.1582 1.1582 0.9221 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2951.47647105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44883304 PAW double counting = 5727.68994482 -5666.27057101 entropy T*S EENTRO = 0.02828020 eigenvalues EBANDS = -562.65402329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19224570 eV energy without entropy = -90.22052590 energy(sigma->0) = -90.20167244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3178323E-02 (-0.5183124E-03) number of electron 49.9999927 magnetization augmentation part 2.0520539 magnetization Broyden mixing: rms(total) = 0.90978E-02 rms(broyden)= 0.90798E-02 rms(prec ) = 0.18308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 3.0691 2.1969 2.1969 1.1575 1.1575 0.9465 0.8221 0.8221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2953.04676736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48100275 PAW double counting = 5725.84443720 -5664.41984518 entropy T*S EENTRO = 0.02834879 eigenvalues EBANDS = -561.12436182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19542403 eV energy without entropy = -90.22377282 energy(sigma->0) = -90.20487362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3902799E-02 (-0.9999852E-04) number of electron 49.9999927 magnetization augmentation part 2.0523555 magnetization Broyden mixing: rms(total) = 0.69534E-02 rms(broyden)= 0.69524E-02 rms(prec ) = 0.11642E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6878 4.2856 2.4585 2.4585 1.1884 1.1884 0.9728 0.8868 0.8756 0.8756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2954.52436965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51032118 PAW double counting = 5729.17030758 -5667.74067687 entropy T*S EENTRO = 0.02834530 eigenvalues EBANDS = -559.68501594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19932683 eV energy without entropy = -90.22767212 energy(sigma->0) = -90.20877526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2751493E-02 (-0.6666387E-04) number of electron 49.9999927 magnetization augmentation part 2.0519327 magnetization Broyden mixing: rms(total) = 0.32889E-02 rms(broyden)= 0.32865E-02 rms(prec ) = 0.60093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7222 5.0019 2.6557 2.2030 1.2878 1.1665 1.1665 0.9538 1.0283 0.8792 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2955.16077755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51281677 PAW double counting = 5723.87408308 -5662.44604665 entropy T*S EENTRO = 0.02833754 eigenvalues EBANDS = -559.05225309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20207832 eV energy without entropy = -90.23041586 energy(sigma->0) = -90.21152417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1775532E-02 (-0.4104517E-04) number of electron 49.9999927 magnetization augmentation part 2.0529043 magnetization Broyden mixing: rms(total) = 0.30675E-02 rms(broyden)= 0.30646E-02 rms(prec ) = 0.47756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7812 5.7936 2.7981 2.2797 1.6346 0.9042 0.9042 1.1386 1.1386 1.0216 1.0216 0.9588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2955.00942440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49353214 PAW double counting = 5719.38845731 -5657.95808219 entropy T*S EENTRO = 0.02829763 eigenvalues EBANDS = -559.18839592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20385385 eV energy without entropy = -90.23215148 energy(sigma->0) = -90.21328640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1085487E-02 (-0.1275593E-04) number of electron 49.9999927 magnetization augmentation part 2.0528820 magnetization Broyden mixing: rms(total) = 0.18063E-02 rms(broyden)= 0.18060E-02 rms(prec ) = 0.27120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7717 6.0499 2.7917 2.1540 2.1540 1.1867 1.1867 0.9703 0.9253 1.0381 1.0381 0.8826 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2955.11307099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49452634 PAW double counting = 5721.16979115 -5659.74018428 entropy T*S EENTRO = 0.02830552 eigenvalues EBANDS = -559.08606865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20493934 eV energy without entropy = -90.23324486 energy(sigma->0) = -90.21437451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.5242222E-03 (-0.8974196E-05) number of electron 49.9999927 magnetization augmentation part 2.0526747 magnetization Broyden mixing: rms(total) = 0.70341E-03 rms(broyden)= 0.70146E-03 rms(prec ) = 0.12554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9053 6.9589 3.6294 2.6297 2.1089 0.8925 0.8925 1.1041 1.1041 1.2698 1.1491 1.1491 0.9404 0.9404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2955.10615855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49313415 PAW double counting = 5722.40520491 -5660.97583354 entropy T*S EENTRO = 0.02831909 eigenvalues EBANDS = -559.09189120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20546356 eV energy without entropy = -90.23378265 energy(sigma->0) = -90.21490326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.2581094E-03 (-0.2980831E-05) number of electron 49.9999927 magnetization augmentation part 2.0525037 magnetization Broyden mixing: rms(total) = 0.77412E-03 rms(broyden)= 0.77374E-03 rms(prec ) = 0.10516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9130 7.2956 3.8495 2.5760 2.3141 1.5333 1.1754 1.1754 1.0437 0.9720 0.9720 1.0582 1.0582 0.8794 0.8794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2955.15639871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49543336 PAW double counting = 5724.18925166 -5662.76058081 entropy T*S EENTRO = 0.02832025 eigenvalues EBANDS = -559.04350900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20572167 eV energy without entropy = -90.23404192 energy(sigma->0) = -90.21516175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1011750E-03 (-0.7946320E-06) number of electron 49.9999927 magnetization augmentation part 2.0524839 magnetization Broyden mixing: rms(total) = 0.54032E-03 rms(broyden)= 0.54029E-03 rms(prec ) = 0.71010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9798 7.6119 4.4784 2.6558 2.5640 1.8716 1.1425 1.1425 0.8865 0.8865 1.1680 1.1680 1.2539 1.0155 0.9523 0.8998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2955.13526624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49448058 PAW double counting = 5723.34403037 -5661.91517378 entropy T*S EENTRO = 0.02832132 eigenvalues EBANDS = -559.06397667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20582284 eV energy without entropy = -90.23414417 energy(sigma->0) = -90.21526329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.5450576E-04 (-0.1415753E-05) number of electron 49.9999927 magnetization augmentation part 2.0525551 magnetization Broyden mixing: rms(total) = 0.42048E-03 rms(broyden)= 0.42007E-03 rms(prec ) = 0.53525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9020 7.6294 4.4756 2.5567 2.5567 1.7445 1.6061 1.0394 1.0394 1.1465 1.1465 0.8858 0.8858 0.9718 0.9718 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2955.12300332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49401494 PAW double counting = 5722.76969609 -5661.34065940 entropy T*S EENTRO = 0.02831905 eigenvalues EBANDS = -559.07600629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20587735 eV energy without entropy = -90.23419640 energy(sigma->0) = -90.21531703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6595197E-05 (-0.2793253E-06) number of electron 49.9999927 magnetization augmentation part 2.0525551 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.40661038 -Hartree energ DENC = -2955.12587502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49413934 PAW double counting = 5722.75273103 -5661.32378029 entropy T*S EENTRO = 0.02831777 eigenvalues EBANDS = -559.07317835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20588395 eV energy without entropy = -90.23420171 energy(sigma->0) = -90.21532320 -------------------------------------------------------------------------------------------------------- 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 -79.6945 2 -79.5112 3 -79.5669 4 -79.5552 5 -93.0572 6 -93.0671 7 -92.8985 8 -92.7047 9 -39.6332 10 -39.5558 11 -39.6655 12 -39.6983 13 -39.5029 14 -39.3570 15 -39.6626 16 -39.4423 17 -39.5590 18 -44.0124 E-fermi : -5.7056 XC(G=0): -2.6413 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2181 2.00000 2 -23.9344 2.00000 3 -23.5226 2.00000 4 -23.2406 2.00000 5 -14.0764 2.00000 6 -13.3617 2.00000 7 -12.6177 2.00000 8 -11.4997 2.00000 9 -10.4369 2.00000 10 -9.8465 2.00000 11 -9.3625 2.00000 12 -9.2462 2.00000 13 -8.7990 2.00000 14 -8.7894 2.00000 15 -8.3270 2.00000 16 -8.0640 2.00000 17 -7.8232 2.00000 18 -7.2521 2.00000 19 -7.1683 2.00000 20 -6.9432 2.00000 21 -6.7085 2.00000 22 -6.3608 2.00004 23 -6.1431 2.00833 24 -5.9341 2.06860 25 -5.8462 1.92201 26 -0.0479 0.00000 27 0.1979 0.00000 28 0.5191 0.00000 29 0.6470 0.00000 30 0.9551 0.00000 31 1.1707 0.00000 32 1.4070 0.00000 33 1.5215 0.00000 34 1.5862 0.00000 35 1.7532 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2188 2.00000 2 -23.9348 2.00000 3 -23.5232 2.00000 4 -23.2410 2.00000 5 -14.0767 2.00000 6 -13.3620 2.00000 7 -12.6181 2.00000 8 -11.5004 2.00000 9 -10.4357 2.00000 10 -9.8474 2.00000 11 -9.3655 2.00000 12 -9.2461 2.00000 13 -8.7979 2.00000 14 -8.7892 2.00000 15 -8.3274 2.00000 16 -8.0653 2.00000 17 -7.8240 2.00000 18 -7.2526 2.00000 19 -7.1690 2.00000 20 -6.9454 2.00000 21 -6.7087 2.00000 22 -6.3627 2.00003 23 -6.1444 2.00814 24 -5.9313 2.06768 25 -5.8505 1.93627 26 0.1355 0.00000 27 0.2658 0.00000 28 0.5027 0.00000 29 0.5833 0.00000 30 0.8471 0.00000 31 1.0153 0.00000 32 1.2704 0.00000 33 1.4361 0.00000 34 1.5974 0.00000 35 1.7213 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3173.46597 -985.53247 32.21774 210.84962 1120.36304 n-local 15.74421 15.48723 16.51884 -0.49846 0.07308 0.62087 augment 7.87314 6.30842 7.90355 0.61501 0.60421 0.17265 Kinetic 757.52890 716.75772 761.85455 8.22158 10.47709 7.80332 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8198496 -3.8635117 -1.9825364 0.4777423 -0.4326430 -1.1762843 in kB -4.5178991 -6.1900308 -3.1763748 0.7654279 -0.6931708 -1.8846160 external PRESSURE = -4.6281016 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 ----------------------------------------------------------------------------------------------- -.467E+02 0.180E+03 0.690E+02 0.485E+02 -.196E+03 -.777E+02 -.187E+01 0.161E+02 0.884E+01 -.423E-04 -.453E-03 0.317E-03 -.535E+02 -.497E+02 0.108E+03 0.391E+02 0.475E+02 -.112E+03 0.146E+02 0.225E+01 0.373E+01 0.294E-03 -.156E-03 0.244E-03 0.633E+02 0.799E+02 -.170E+03 -.583E+02 -.854E+02 0.186E+03 -.514E+01 0.548E+01 -.158E+02 -.413E-04 -.824E-03 0.214E-03 0.477E+02 -.135E+03 0.250E+02 -.171E+02 0.121E+03 -.350E+02 -.306E+02 0.142E+02 0.984E+01 0.433E-03 0.283E-04 0.750E-04 0.994E+02 0.151E+03 -.151E+01 -.102E+03 -.154E+03 0.117E+01 0.241E+01 0.244E+01 0.176E+00 -.832E-03 0.107E-03 0.964E-03 -.165E+03 0.610E+02 0.405E+02 0.169E+03 -.620E+02 -.411E+02 -.400E+01 0.170E+01 0.432E+00 0.121E-02 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0.150E+02 -.210E+02 0.384E+02 -.149E+02 0.264E+01 -.151E+01 -.239E+00 0.273E-04 0.152E-03 0.668E-04 -.188E+02 -.197E+02 0.384E+02 0.199E+02 0.203E+02 -.410E+02 -.108E+01 -.588E+00 0.276E+01 0.486E-04 0.164E-03 -.841E-05 -.321E+02 -.260E+02 -.201E+02 0.337E+02 0.268E+02 0.220E+02 -.187E+01 -.993E+00 -.209E+01 -.628E-04 0.112E-03 -.375E-04 0.591E+02 -.828E+02 0.399E+02 -.633E+02 0.891E+02 -.434E+02 0.409E+01 -.637E+01 0.367E+01 0.289E-03 -.275E-03 0.227E-03 ----------------------------------------------------------------------------------------------- 0.211E+02 -.287E+02 -.888E+01 0.107E-12 0.000E+00 0.497E-13 -.210E+02 0.287E+02 0.887E+01 0.184E-02 -.156E-02 0.171E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64074 2.46429 4.86028 0.005592 -0.067973 0.136351 5.32371 4.96171 4.12326 0.218989 -0.018426 -0.007375 3.05307 3.53081 6.78609 -0.144455 -0.019544 0.127758 3.08747 5.92662 5.72515 0.007642 0.230309 -0.216013 3.26081 2.29712 5.73681 -0.093845 -0.054339 -0.157156 5.87613 3.43916 4.42833 -0.084899 0.602467 -0.170444 2.61531 5.09447 7.05425 -0.039199 -0.157335 0.197968 5.49964 6.60620 4.00568 0.239064 -0.172867 -0.066854 3.35652 1.04459 6.52885 0.040313 -0.025925 0.022722 2.14531 2.21615 4.74861 -0.038191 0.045848 0.074935 6.46814 2.88273 3.19581 0.041076 -0.093374 -0.206150 6.90827 3.48958 5.49647 -0.000954 0.014531 0.162785 1.13689 5.22451 7.26510 0.145379 -0.064377 0.034607 3.42641 5.54750 8.21099 -0.119002 -0.018558 0.121624 4.20152 7.33490 4.11658 0.158750 -0.042449 -0.111321 6.05025 6.90158 2.63686 0.031253 -0.015020 0.184867 6.45502 7.10796 5.06745 -0.230013 -0.111923 -0.225099 2.59566 6.65529 5.32401 -0.137500 -0.031043 0.096795 ----------------------------------------------------------------------------------- total drift: 0.017022 -0.007034 -0.003063 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2058839451 eV energy without entropy= -90.2342017103 energy(sigma->0) = -90.21532320 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.219 2 1.232 2.969 0.004 4.205 3 1.234 2.981 0.005 4.220 4 1.242 2.968 0.010 4.220 5 0.671 0.959 0.311 1.941 6 0.669 0.960 0.311 1.941 7 0.674 0.964 0.306 1.943 8 0.683 0.958 0.197 1.838 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.154 0.001 0.000 0.154 15 0.152 0.001 0.000 0.152 16 0.150 0.001 0.000 0.150 17 0.148 0.001 0.000 0.149 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 160.174 User time (sec): 158.986 System time (sec): 1.188 Elapsed time (sec): 160.544 Maximum memory used (kb): 889304. Average memory used (kb): N/A Minor page faults: 167400 Major page faults: 0 Voluntary context switches: 4908