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 04:53:07 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.216 0.494- 6 1.64 5 1.64 2 0.568 0.452 0.401- 8 1.64 6 1.65 3 0.323 0.349 0.678- 7 1.65 5 1.65 4 0.375 0.578 0.543- 8 1.64 7 1.65 5 0.334 0.216 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.336 0.097 0.671- 5 1.48 10 0.218 0.213 0.488- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.705 0.302 0.556- 6 1.49 13 0.154 0.541 0.659- 7 1.49 14 0.356 0.568 0.798- 7 1.49 15 0.319 0.905 0.425- 18 0.76 16 0.474 0.676 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.288 0.856 0.474- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472047410 0.216456670 0.494062930 0.568087870 0.452422780 0.400925780 0.323206710 0.349216650 0.678091510 0.374640090 0.578325740 0.542775900 0.333548560 0.215544900 0.582341290 0.605531280 0.298262530 0.444535890 0.299145400 0.511877850 0.673058570 0.510395190 0.597551810 0.452127000 0.335729700 0.097069370 0.671426420 0.218254270 0.212821230 0.488013390 0.659522340 0.229174370 0.324831550 0.704540100 0.302174840 0.556023280 0.153997330 0.540829870 0.659140150 0.355522990 0.568256100 0.798432770 0.319042130 0.904845640 0.425495000 0.474053480 0.676221210 0.331922710 0.614796640 0.665551040 0.533811710 0.288024630 0.855915350 0.474041870 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) 0.47204741 0.21645667 0.49406293 0.56808787 0.45242278 0.40092578 0.32320671 0.34921665 0.67809151 0.37464009 0.57832574 0.54277590 0.33354856 0.21554490 0.58234129 0.60553128 0.29826253 0.44453589 0.29914540 0.51187785 0.67305857 0.51039519 0.59755181 0.45212700 0.33572970 0.09706937 0.67142642 0.21825427 0.21282123 0.48801339 0.65952234 0.22917437 0.32483155 0.70454010 0.30217484 0.55602328 0.15399733 0.54082987 0.65914015 0.35552299 0.56825610 0.79843277 0.31904213 0.90484564 0.42549500 0.47405348 0.67622121 0.33192271 0.61479664 0.66555104 0.53381171 0.28802463 0.85591535 0.47404187 position of ions in cartesian coordinates (Angst): 4.72047410 2.16456670 4.94062930 5.68087870 4.52422780 4.00925780 3.23206710 3.49216650 6.78091510 3.74640090 5.78325740 5.42775900 3.33548560 2.15544900 5.82341290 6.05531280 2.98262530 4.44535890 2.99145400 5.11877850 6.73058570 5.10395190 5.97551810 4.52127000 3.35729700 0.97069370 6.71426420 2.18254270 2.12821230 4.88013390 6.59522340 2.29174370 3.24831550 7.04540100 3.02174840 5.56023280 1.53997330 5.40829870 6.59140150 3.55522990 5.68256100 7.98432770 3.19042130 9.04845640 4.25495000 4.74053480 6.76221210 3.31922710 6.14796640 6.65551040 5.33811710 2.88024630 8.55915350 4.74041870 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1337 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3740761E+03 (-0.1428057E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -2859.32397270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05037230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01932823 eigenvalues EBANDS = -267.09952297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.07606833 eV energy without entropy = 374.05674010 energy(sigma->0) = 374.06962559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708489E+03 (-0.3581131E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -2859.32397270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05037230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146610 eigenvalues EBANDS = -637.93060696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.22712220 eV energy without entropy = 3.22565610 energy(sigma->0) = 3.22663350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9985361E+02 (-0.9952057E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -2859.32397270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05037230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01450543 eigenvalues EBANDS = -737.79725204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.62648355 eV energy without entropy = -96.64098897 energy(sigma->0) = -96.63131869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4617668E+01 (-0.4606950E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -2859.32397270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05037230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01820477 eigenvalues EBANDS = -742.41861949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24415165 eV energy without entropy = -101.26235642 energy(sigma->0) = -101.25021991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9126782E-01 (-0.9122713E-01) number of electron 49.9999973 magnetization augmentation part 2.6994142 magnetization Broyden mixing: rms(total) = 0.22680E+01 rms(broyden)= 0.22671E+01 rms(prec ) = 0.27713E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -2859.32397270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05037230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01784847 eigenvalues EBANDS = -742.50953101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33541947 eV energy without entropy = -101.35326795 energy(sigma->0) = -101.34136897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8659002E+01 (-0.3092107E+01) number of electron 49.9999974 magnetization augmentation part 2.1305995 magnetization Broyden mixing: rms(total) = 0.11902E+01 rms(broyden)= 0.11898E+01 rms(prec ) = 0.13225E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -2961.24024593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88786896 PAW double counting = 3154.98769140 -3093.37855348 entropy T*S EENTRO = 0.01759777 eigenvalues EBANDS = -637.29097282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67641743 eV energy without entropy = -92.69401520 energy(sigma->0) = -92.68228336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8673475E+00 (-0.1714727E+00) number of electron 49.9999975 magnetization augmentation part 2.0449987 magnetization Broyden mixing: rms(total) = 0.47939E+00 rms(broyden)= 0.47933E+00 rms(prec ) = 0.58311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1130 1.4400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -2987.52355707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06548966 PAW double counting = 4869.07978056 -4807.59463211 entropy T*S EENTRO = 0.01543037 eigenvalues EBANDS = -612.19177801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80906994 eV energy without entropy = -91.82450031 energy(sigma->0) = -91.81421340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3755374E+00 (-0.5450812E-01) number of electron 49.9999975 magnetization augmentation part 2.0638214 magnetization Broyden mixing: rms(total) = 0.16258E+00 rms(broyden)= 0.16256E+00 rms(prec ) = 0.22142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1943 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3003.14953100 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37131824 PAW double counting = 5639.45684559 -5577.98370737 entropy T*S EENTRO = 0.01410428 eigenvalues EBANDS = -597.48275898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43353259 eV energy without entropy = -91.44763686 energy(sigma->0) = -91.43823401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8123145E-01 (-0.1311387E-01) number of electron 49.9999976 magnetization augmentation part 2.0660378 magnetization Broyden mixing: rms(total) = 0.42304E-01 rms(broyden)= 0.42283E-01 rms(prec ) = 0.85123E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5741 2.4300 1.0966 1.0966 1.6732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3018.86835413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37407506 PAW double counting = 5939.88823812 -5878.46819955 entropy T*S EENTRO = 0.01406012 eigenvalues EBANDS = -582.63231742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35230114 eV energy without entropy = -91.36636126 energy(sigma->0) = -91.35698784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8294952E-02 (-0.4391330E-02) number of electron 49.9999976 magnetization augmentation part 2.0554712 magnetization Broyden mixing: rms(total) = 0.29922E-01 rms(broyden)= 0.29910E-01 rms(prec ) = 0.52944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6398 2.4708 2.4708 0.9455 1.1559 1.1559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3028.62017597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75744830 PAW double counting = 5952.51310541 -5891.10820312 entropy T*S EENTRO = 0.01440769 eigenvalues EBANDS = -573.24078517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34400619 eV energy without entropy = -91.35841388 energy(sigma->0) = -91.34880875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4298657E-02 (-0.1157958E-02) number of electron 49.9999976 magnetization augmentation part 2.0621714 magnetization Broyden mixing: rms(total) = 0.13110E-01 rms(broyden)= 0.13103E-01 rms(prec ) = 0.29206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6545 2.7918 1.9290 1.9290 0.9517 1.1628 1.1628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3029.93862844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67381526 PAW double counting = 5875.40584599 -5813.95592461 entropy T*S EENTRO = 0.01436190 eigenvalues EBANDS = -571.88797161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34830484 eV energy without entropy = -91.36266674 energy(sigma->0) = -91.35309214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3247931E-02 (-0.2875966E-03) number of electron 49.9999976 magnetization augmentation part 2.0628237 magnetization Broyden mixing: rms(total) = 0.10784E-01 rms(broyden)= 0.10783E-01 rms(prec ) = 0.19046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7549 3.4946 2.5360 1.9868 0.9898 0.9898 1.1437 1.1437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3032.93025438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77010073 PAW double counting = 5890.25045655 -5828.79639267 entropy T*S EENTRO = 0.01431513 eigenvalues EBANDS = -568.99997480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35155277 eV energy without entropy = -91.36586790 energy(sigma->0) = -91.35632448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3492291E-02 (-0.1122926E-03) number of electron 49.9999976 magnetization augmentation part 2.0610415 magnetization Broyden mixing: rms(total) = 0.44779E-02 rms(broyden)= 0.44761E-02 rms(prec ) = 0.91086E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8259 4.2370 2.5385 2.1456 0.9405 1.2968 1.1011 1.1740 1.1740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3034.42232485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77981550 PAW double counting = 5888.67809293 -5827.22377807 entropy T*S EENTRO = 0.01436033 eigenvalues EBANDS = -567.52140758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35504506 eV energy without entropy = -91.36940540 energy(sigma->0) = -91.35983184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3195490E-02 (-0.7338359E-04) number of electron 49.9999976 magnetization augmentation part 2.0599650 magnetization Broyden mixing: rms(total) = 0.38157E-02 rms(broyden)= 0.38127E-02 rms(prec ) = 0.61069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8776 5.2994 2.6503 2.2746 1.3726 0.9227 1.1188 1.1188 1.0707 1.0707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.13758157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79085764 PAW double counting = 5896.04123665 -5834.58915490 entropy T*S EENTRO = 0.01440712 eigenvalues EBANDS = -566.81820217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35824055 eV energy without entropy = -91.37264768 energy(sigma->0) = -91.36304293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1410905E-02 (-0.1526670E-04) number of electron 49.9999976 magnetization augmentation part 2.0597054 magnetization Broyden mixing: rms(total) = 0.33480E-02 rms(broyden)= 0.33476E-02 rms(prec ) = 0.48275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9858 6.2845 2.8715 2.3557 1.9399 1.1649 1.1649 0.9424 0.9424 1.0958 1.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.30853202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79387892 PAW double counting = 5897.30251999 -5835.85123167 entropy T*S EENTRO = 0.01438177 eigenvalues EBANDS = -566.65086511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35965146 eV energy without entropy = -91.37403323 energy(sigma->0) = -91.36444538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1471622E-02 (-0.3179630E-04) number of electron 49.9999976 magnetization augmentation part 2.0608528 magnetization Broyden mixing: rms(total) = 0.16261E-02 rms(broyden)= 0.16237E-02 rms(prec ) = 0.24037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0320 6.8862 3.2461 2.5792 2.0003 1.3366 1.1543 1.1543 0.9431 0.9431 1.0543 1.0543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.18709216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78041069 PAW double counting = 5891.42834237 -5829.97455456 entropy T*S EENTRO = 0.01436187 eigenvalues EBANDS = -566.76278796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36112308 eV energy without entropy = -91.37548495 energy(sigma->0) = -91.36591037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4606961E-03 (-0.7078989E-05) number of electron 49.9999976 magnetization augmentation part 2.0609641 magnetization Broyden mixing: rms(total) = 0.12856E-02 rms(broyden)= 0.12851E-02 rms(prec ) = 0.16593E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0459 7.0368 3.5966 2.6795 2.3401 1.7069 1.0555 1.0555 1.1039 1.1039 0.9166 0.9776 0.9776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.19042285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78009458 PAW double counting = 5891.63958423 -5830.18606330 entropy T*S EENTRO = 0.01437882 eigenvalues EBANDS = -566.75935192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36158378 eV energy without entropy = -91.37596259 energy(sigma->0) = -91.36637672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2369152E-03 (-0.3870021E-05) number of electron 49.9999976 magnetization augmentation part 2.0607727 magnetization Broyden mixing: rms(total) = 0.88287E-03 rms(broyden)= 0.88258E-03 rms(prec ) = 0.10748E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0544 7.3108 4.2453 2.7425 2.4018 1.7955 1.1682 1.1682 0.9521 0.9521 1.0901 1.0901 0.9271 0.8639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.16621619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77914041 PAW double counting = 5891.51168092 -5830.05844641 entropy T*S EENTRO = 0.01438094 eigenvalues EBANDS = -566.78255702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36182069 eV energy without entropy = -91.37620163 energy(sigma->0) = -91.36661434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4324677E-04 (-0.7244289E-06) number of electron 49.9999976 magnetization augmentation part 2.0606017 magnetization Broyden mixing: rms(total) = 0.44800E-03 rms(broyden)= 0.44783E-03 rms(prec ) = 0.58823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0410 7.5800 4.3631 2.7562 2.3827 1.8731 0.9698 0.9698 0.9797 1.1320 1.1320 1.1806 1.1806 1.0374 1.0374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.17870085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78011194 PAW double counting = 5892.46752288 -5831.01463564 entropy T*S EENTRO = 0.01437949 eigenvalues EBANDS = -566.77073842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36186394 eV energy without entropy = -91.37624342 energy(sigma->0) = -91.36665710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.2892766E-04 (-0.5761910E-06) number of electron 49.9999976 magnetization augmentation part 2.0606084 magnetization Broyden mixing: rms(total) = 0.12787E-03 rms(broyden)= 0.12733E-03 rms(prec ) = 0.20117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0479 7.8322 4.6102 2.6573 2.6573 1.9303 1.7169 1.0166 1.0166 1.1397 1.1397 1.1088 1.1088 0.9176 0.9331 0.9331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.17343776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78005196 PAW double counting = 5892.48115495 -5831.02823476 entropy T*S EENTRO = 0.01437485 eigenvalues EBANDS = -566.77599877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36189287 eV energy without entropy = -91.37626771 energy(sigma->0) = -91.36668448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1775850E-04 (-0.2766065E-06) number of electron 49.9999976 magnetization augmentation part 2.0606095 magnetization Broyden mixing: rms(total) = 0.20400E-03 rms(broyden)= 0.20396E-03 rms(prec ) = 0.25791E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0200 7.9171 4.7257 2.7189 2.7189 1.9519 1.9519 1.0552 1.0552 1.0694 1.0694 1.1194 1.1194 0.9274 0.9274 0.9966 0.9966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.17158387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77996028 PAW double counting = 5892.60269745 -5831.14982306 entropy T*S EENTRO = 0.01437460 eigenvalues EBANDS = -566.77773271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36191062 eV energy without entropy = -91.37628523 energy(sigma->0) = -91.36670216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3757345E-05 (-0.5246125E-07) number of electron 49.9999976 magnetization augmentation part 2.0606095 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.70504547 -Hartree energ DENC = -3035.17174839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77995785 PAW double counting = 5892.66638197 -5831.21349900 entropy T*S EENTRO = 0.01437530 eigenvalues EBANDS = -566.77757877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36191438 eV energy without entropy = -91.37628968 energy(sigma->0) = -91.36670615 -------------------------------------------------------------------------------------------------------- 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 -79.7051 2 -79.7041 3 -79.7332 4 -79.7519 5 -93.1434 6 -93.1412 7 -93.1768 8 -93.1406 9 -39.6846 10 -39.6622 11 -39.6911 12 -39.6391 13 -39.7135 14 -39.7127 15 -40.3899 16 -39.6789 17 -39.6585 18 -40.3951 E-fermi : -5.7222 XC(G=0): -2.6009 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3209 2.00000 2 -23.7993 2.00000 3 -23.7951 2.00000 4 -23.2507 2.00000 5 -14.2940 2.00000 6 -13.1101 2.00000 7 -13.0082 2.00000 8 -11.0691 2.00000 9 -10.2809 2.00000 10 -9.6565 2.00000 11 -9.3974 2.00000 12 -9.1763 2.00000 13 -9.1301 2.00000 14 -9.0404 2.00000 15 -8.7999 2.00000 16 -8.5031 2.00000 17 -8.1239 2.00000 18 -7.6834 2.00000 19 -7.6433 2.00000 20 -7.1762 2.00000 21 -6.9678 2.00000 22 -6.8626 2.00000 23 -6.2211 2.00237 24 -6.1795 2.00570 25 -5.8849 1.98675 26 0.1826 0.00000 27 0.3898 0.00000 28 0.5154 0.00000 29 0.5725 0.00000 30 0.7463 0.00000 31 1.2939 0.00000 32 1.4002 0.00000 33 1.5017 0.00000 34 1.5713 0.00000 35 1.7768 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3213 2.00000 2 -23.7997 2.00000 3 -23.7955 2.00000 4 -23.2513 2.00000 5 -14.2943 2.00000 6 -13.1106 2.00000 7 -13.0084 2.00000 8 -11.0697 2.00000 9 -10.2792 2.00000 10 -9.6588 2.00000 11 -9.3972 2.00000 12 -9.1775 2.00000 13 -9.1307 2.00000 14 -9.0408 2.00000 15 -8.8001 2.00000 16 -8.5035 2.00000 17 -8.1245 2.00000 18 -7.6840 2.00000 19 -7.6443 2.00000 20 -7.1774 2.00000 21 -6.9685 2.00000 22 -6.8636 2.00000 23 -6.2180 2.00255 24 -6.1798 2.00567 25 -5.8922 2.00342 26 0.3059 0.00000 27 0.3372 0.00000 28 0.5665 0.00000 29 0.6798 0.00000 30 0.7287 0.00000 31 0.9598 0.00000 32 1.4035 0.00000 33 1.5327 0.00000 34 1.6775 0.00000 35 1.6959 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.351E+02 0.183E+03 0.578E+02 0.360E+02 -.199E+03 -.655E+02 -.955E+00 0.159E+02 0.768E+01 0.716E-04 0.149E-03 0.200E-03 -.125E+03 -.442E+02 0.166E+03 0.129E+03 0.458E+02 -.185E+03 -.388E+01 -.166E+01 0.189E+02 0.106E-03 0.209E-03 -.377E-03 0.801E+02 0.584E+02 -.191E+03 -.773E+02 -.643E+02 0.210E+03 -.278E+01 0.592E+01 -.197E+02 -.392E-04 0.138E-04 0.511E-03 0.888E+02 -.156E+03 0.151E+02 -.101E+03 0.165E+03 -.229E+02 0.120E+02 -.925E+01 0.793E+01 -.748E-04 0.279E-03 0.307E-04 0.113E+03 0.139E+03 -.176E+02 -.116E+03 -.142E+03 0.175E+02 0.256E+01 0.239E+01 0.718E-01 -.625E-03 0.211E-03 0.659E-03 -.166E+03 0.798E+02 0.402E+02 0.169E+03 -.810E+02 -.401E+02 -.335E+01 0.119E+01 -.107E+00 0.509E-03 0.620E-03 -.299E-03 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--------------------------------------------------- free energy TOTEN = -91.3619143817 eV energy without entropy= -91.3762896773 energy(sigma->0) = -91.36670615 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.217 2 1.236 2.973 0.005 4.214 3 1.238 2.969 0.005 4.212 4 1.235 2.975 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.671 0.956 0.306 1.933 7 0.673 0.956 0.305 1.933 8 0.672 0.957 0.306 1.935 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 158.709 User time (sec): 157.869 System time (sec): 0.840 Elapsed time (sec): 158.854 Maximum memory used (kb): 886692. Average memory used (kb): N/A Minor page faults: 179839 Major page faults: 0 Voluntary context switches: 2435