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 09:31:36 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 0.474 0.215 0.494- 6 1.64 5 1.64 2 0.586 0.454 0.428- 6 1.64 8 1.64 3 0.316 0.353 0.668- 7 1.64 5 1.65 4 0.363 0.576 0.521- 8 1.64 7 1.65 5 0.334 0.215 0.579- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.612 0.294 0.453- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.297 0.516 0.660- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.507 0.596 0.444- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.335 0.102 0.674- 5 1.49 10 0.222 0.205 0.480- 5 1.49 11 0.663 0.237 0.327- 6 1.48 12 0.710 0.278 0.564- 6 1.48 13 0.153 0.550 0.659- 7 1.48 14 0.368 0.574 0.777- 7 1.49 15 0.316 0.917 0.473- 18 0.75 16 0.475 0.651 0.310- 8 1.48 17 0.594 0.689 0.522- 8 1.49 18 0.284 0.852 0.496- 15 0.75 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) 0.474189280 0.214523860 0.493516070 0.586033160 0.453647570 0.428459140 0.315898250 0.352917960 0.668024040 0.363103170 0.576236020 0.521386370 0.333573030 0.215458930 0.578774890 0.612480370 0.293959340 0.453446270 0.297386230 0.515765470 0.660133060 0.506785580 0.596369580 0.444009120 0.335047060 0.101929750 0.674499110 0.222043050 0.205084410 0.480306620 0.663336050 0.236720250 0.327174540 0.709972250 0.277764510 0.564101260 0.152868380 0.549770650 0.659188200 0.367921780 0.574075200 0.777110720 0.316079380 0.916600280 0.473094850 0.475464160 0.650712000 0.310117920 0.593789480 0.688720550 0.521787250 0.284115510 0.852261540 0.495928330 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) 0.47418928 0.21452386 0.49351607 0.58603316 0.45364757 0.42845914 0.31589825 0.35291796 0.66802404 0.36310317 0.57623602 0.52138637 0.33357303 0.21545893 0.57877489 0.61248037 0.29395934 0.45344627 0.29738623 0.51576547 0.66013306 0.50678558 0.59636958 0.44400912 0.33504706 0.10192975 0.67449911 0.22204305 0.20508441 0.48030662 0.66333605 0.23672025 0.32717454 0.70997225 0.27776451 0.56410126 0.15286838 0.54977065 0.65918820 0.36792178 0.57407520 0.77711072 0.31607938 0.91660028 0.47309485 0.47546416 0.65071200 0.31011792 0.59378948 0.68872055 0.52178725 0.28411551 0.85226154 0.49592833 position of ions in cartesian coordinates (Angst): 4.74189280 2.14523860 4.93516070 5.86033160 4.53647570 4.28459140 3.15898250 3.52917960 6.68024040 3.63103170 5.76236020 5.21386370 3.33573030 2.15458930 5.78774890 6.12480370 2.93959340 4.53446270 2.97386230 5.15765470 6.60133060 5.06785580 5.96369580 4.44009120 3.35047060 1.01929750 6.74499110 2.22043050 2.05084410 4.80306620 6.63336050 2.36720250 3.27174540 7.09972250 2.77764510 5.64101260 1.52868380 5.49770650 6.59188200 3.67921780 5.74075200 7.77110720 3.16079380 9.16600280 4.73094850 4.75464160 6.50712000 3.10117920 5.93789480 6.88720550 5.21787250 2.84115510 8.52261540 4.95928330 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 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 : 624 total energy-change (2. order) : 0.3744426E+03 (-0.1428512E+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 = 1077.81357934 -Hartree energ DENC = -2868.85225996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09796027 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00245354 eigenvalues EBANDS = -267.34392554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.44262564 eV energy without entropy = 374.44017210 energy(sigma->0) = 374.44180779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3710766E+03 (-0.3596872E+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 = 1077.81357934 -Hartree energ DENC = -2868.85225996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09796027 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00816547 eigenvalues EBANDS = -638.42621677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.36604634 eV energy without entropy = 3.35788086 energy(sigma->0) = 3.36332451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9990419E+02 (-0.9957674E+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 = 1077.81357934 -Hartree energ DENC = -2868.85225996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09796027 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01405298 eigenvalues EBANDS = -738.33629611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.53814550 eV energy without entropy = -96.55219848 energy(sigma->0) = -96.54282982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4694890E+01 (-0.4684067E+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 = 1077.81357934 -Hartree energ DENC = -2868.85225996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09796027 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01730877 eigenvalues EBANDS = -743.03444222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23303582 eV energy without entropy = -101.25034458 energy(sigma->0) = -101.23880541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9251079E-01 (-0.9247180E-01) number of electron 49.9999841 magnetization augmentation part 2.7002327 magnetization Broyden mixing: rms(total) = 0.22717E+01 rms(broyden)= 0.22708E+01 rms(prec ) = 0.27744E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -2868.85225996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09796027 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01703177 eigenvalues EBANDS = -743.12667601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32554661 eV energy without entropy = -101.34257837 energy(sigma->0) = -101.33122386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8665667E+01 (-0.3080337E+01) number of electron 49.9999864 magnetization augmentation part 2.1318844 magnetization Broyden mixing: rms(total) = 0.11896E+01 rms(broyden)= 0.11892E+01 rms(prec ) = 0.13219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1919 1.1919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -2970.60899517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93889236 PAW double counting = 3160.00878382 -3098.40305798 entropy T*S EENTRO = 0.01835389 eigenvalues EBANDS = -638.06258681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65987936 eV energy without entropy = -92.67823325 energy(sigma->0) = -92.66599733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8716355E+00 (-0.1694506E+00) number of electron 49.9999866 magnetization augmentation part 2.0468119 magnetization Broyden mixing: rms(total) = 0.48020E+00 rms(broyden)= 0.48014E+00 rms(prec ) = 0.58355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 1.1118 1.4524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -2996.91659278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12522216 PAW double counting = 4880.11998405 -4818.64291628 entropy T*S EENTRO = 0.01565520 eigenvalues EBANDS = -612.93832675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78824385 eV energy without entropy = -91.80389905 energy(sigma->0) = -91.79346225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3757365E+00 (-0.5537276E-01) number of electron 49.9999865 magnetization augmentation part 2.0652071 magnetization Broyden mixing: rms(total) = 0.16025E+00 rms(broyden)= 0.16024E+00 rms(prec ) = 0.21851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4718 2.1875 1.1139 1.1139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3012.59958141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44381907 PAW double counting = 5665.14990083 -5603.68662304 entropy T*S EENTRO = 0.01393181 eigenvalues EBANDS = -598.18268515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41250736 eV energy without entropy = -91.42643916 energy(sigma->0) = -91.41715129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7883024E-01 (-0.1282112E-01) number of electron 49.9999865 magnetization augmentation part 2.0677675 magnetization Broyden mixing: rms(total) = 0.42054E-01 rms(broyden)= 0.42034E-01 rms(prec ) = 0.84585E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5810 2.4487 1.1002 1.1002 1.6749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3028.07883395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43087241 PAW double counting = 5957.26575945 -5895.85552429 entropy T*S EENTRO = 0.01379359 eigenvalues EBANDS = -583.55847487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33367712 eV energy without entropy = -91.34747071 energy(sigma->0) = -91.33827498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8387846E-02 (-0.4515669E-02) number of electron 49.9999866 magnetization augmentation part 2.0568178 magnetization Broyden mixing: rms(total) = 0.30556E-01 rms(broyden)= 0.30544E-01 rms(prec ) = 0.53102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6578 2.5055 2.5055 0.9495 1.1643 1.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3038.03127396 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82820141 PAW double counting = 5974.73190860 -5913.33789089 entropy T*S EENTRO = 0.01414691 eigenvalues EBANDS = -573.97911187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32528927 eV energy without entropy = -91.33943618 energy(sigma->0) = -91.33000491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4857861E-02 (-0.1416099E-02) number of electron 49.9999866 magnetization augmentation part 2.0647335 magnetization Broyden mixing: rms(total) = 0.15362E-01 rms(broyden)= 0.15353E-01 rms(prec ) = 0.30031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 2.8564 2.0246 2.0246 0.9351 1.1471 1.1471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3039.16160243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72303871 PAW double counting = 5887.34084662 -5825.89788743 entropy T*S EENTRO = 0.01413832 eigenvalues EBANDS = -572.79741146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33014713 eV energy without entropy = -91.34428545 energy(sigma->0) = -91.33485991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3042745E-02 (-0.2934522E-03) number of electron 49.9999866 magnetization augmentation part 2.0649400 magnetization Broyden mixing: rms(total) = 0.11421E-01 rms(broyden)= 0.11420E-01 rms(prec ) = 0.19171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8331 3.8179 2.5291 2.1629 1.1689 1.1689 0.9301 1.0541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3042.21456720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82970326 PAW double counting = 5911.27898723 -5849.83414605 entropy T*S EENTRO = 0.01410757 eigenvalues EBANDS = -569.85600522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33318988 eV energy without entropy = -91.34729744 energy(sigma->0) = -91.33789240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.3786926E-02 (-0.2708451E-03) number of electron 49.9999866 magnetization augmentation part 2.0609264 magnetization Broyden mixing: rms(total) = 0.57388E-02 rms(broyden)= 0.57327E-02 rms(prec ) = 0.94491E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 4.3318 2.4979 2.2136 1.4827 0.9533 1.0365 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.12297658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86113960 PAW double counting = 5916.76779442 -5855.32772331 entropy T*S EENTRO = 0.01419173 eigenvalues EBANDS = -567.97813320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33697680 eV energy without entropy = -91.35116853 energy(sigma->0) = -91.34170738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3100326E-02 (-0.8308799E-04) number of electron 49.9999866 magnetization augmentation part 2.0626373 magnetization Broyden mixing: rms(total) = 0.24860E-02 rms(broyden)= 0.24835E-02 rms(prec ) = 0.46883E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9859 5.7871 2.7091 2.4064 1.7827 1.1199 1.1199 0.9155 1.0164 1.0164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.25136558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84363203 PAW double counting = 5914.08643949 -5852.64285724 entropy T*S EENTRO = 0.01423870 eigenvalues EBANDS = -567.83889506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34007713 eV energy without entropy = -91.35431582 energy(sigma->0) = -91.34482336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1459063E-02 (-0.1601874E-04) number of electron 49.9999866 magnetization augmentation part 2.0623083 magnetization Broyden mixing: rms(total) = 0.18627E-02 rms(broyden)= 0.18623E-02 rms(prec ) = 0.31527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9583 6.0884 2.7453 2.0897 2.0897 0.9421 0.9421 1.1612 1.1612 1.1817 1.1817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.49852095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84979967 PAW double counting = 5916.93262698 -5855.49145415 entropy T*S EENTRO = 0.01423606 eigenvalues EBANDS = -567.59695435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34153619 eV energy without entropy = -91.35577225 energy(sigma->0) = -91.34628154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1072251E-02 (-0.1794059E-04) number of electron 49.9999866 magnetization augmentation part 2.0625343 magnetization Broyden mixing: rms(total) = 0.13838E-02 rms(broyden)= 0.13826E-02 rms(prec ) = 0.21001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0241 6.9053 3.2167 2.5242 2.0584 1.2956 1.1478 1.1478 0.9425 0.9425 1.0419 1.0419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.38209146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84057028 PAW double counting = 5912.53480786 -5851.09193967 entropy T*S EENTRO = 0.01419355 eigenvalues EBANDS = -567.70687953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34260844 eV energy without entropy = -91.35680200 energy(sigma->0) = -91.34733963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3485203E-03 (-0.3465873E-05) number of electron 49.9999866 magnetization augmentation part 2.0624268 magnetization Broyden mixing: rms(total) = 0.11792E-02 rms(broyden)= 0.11791E-02 rms(prec ) = 0.15833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9644 7.0740 3.3496 2.5476 2.0558 1.5904 1.1460 1.1460 0.9768 0.9768 0.9353 0.9353 0.8396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.42543587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84277838 PAW double counting = 5914.22980495 -5852.78761501 entropy T*S EENTRO = 0.01420629 eigenvalues EBANDS = -567.66542624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34295696 eV energy without entropy = -91.35716325 energy(sigma->0) = -91.34769239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1061938E-03 (-0.1625380E-05) number of electron 49.9999866 magnetization augmentation part 2.0624556 magnetization Broyden mixing: rms(total) = 0.63450E-03 rms(broyden)= 0.63421E-03 rms(prec ) = 0.88800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0700 7.4550 4.1550 2.5323 2.5323 1.7946 1.0703 1.0703 1.1531 1.1531 1.0604 1.0604 0.9368 0.9368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.40808042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84198586 PAW double counting = 5913.59082351 -5852.14844723 entropy T*S EENTRO = 0.01421908 eigenvalues EBANDS = -567.68229450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34306316 eV energy without entropy = -91.35728224 energy(sigma->0) = -91.34780285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 500 total energy-change (2. order) :-0.1586256E-03 (-0.2382274E-05) number of electron 49.9999866 magnetization augmentation part 2.0623696 magnetization Broyden mixing: rms(total) = 0.37924E-03 rms(broyden)= 0.37883E-03 rms(prec ) = 0.50025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0194 7.5860 4.4203 2.6408 2.4872 1.8713 1.0450 1.0450 1.1594 1.1594 1.1366 1.0110 0.9294 0.8898 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.38694759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84126448 PAW double counting = 5913.31408463 -5851.87168382 entropy T*S EENTRO = 0.01422500 eigenvalues EBANDS = -567.70289500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34322178 eV energy without entropy = -91.35744678 energy(sigma->0) = -91.34796345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1857595E-04 (-0.1751597E-06) number of electron 49.9999866 magnetization augmentation part 2.0623310 magnetization Broyden mixing: rms(total) = 0.26478E-03 rms(broyden)= 0.26475E-03 rms(prec ) = 0.35670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0490 7.7505 4.5893 2.5870 2.5870 1.9997 1.1465 1.1465 1.3510 1.3510 1.1868 1.1868 1.0677 0.9453 0.9453 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.39475724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84181885 PAW double counting = 5913.61413363 -5852.17185610 entropy T*S EENTRO = 0.01422154 eigenvalues EBANDS = -567.69553156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34324036 eV energy without entropy = -91.35746190 energy(sigma->0) = -91.34798087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.2368001E-04 (-0.5427146E-06) number of electron 49.9999866 magnetization augmentation part 2.0622532 magnetization Broyden mixing: rms(total) = 0.24661E-03 rms(broyden)= 0.24632E-03 rms(prec ) = 0.31642E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0229 7.8676 4.8704 2.8556 2.6545 1.9679 1.9679 1.1412 1.1412 1.1260 1.1260 1.0052 1.0052 0.9389 0.9389 0.8797 0.8797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.40427513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84243512 PAW double counting = 5913.70272383 -5852.26063166 entropy T*S EENTRO = 0.01421297 eigenvalues EBANDS = -567.68645969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34326404 eV energy without entropy = -91.35747701 energy(sigma->0) = -91.34800169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.2696133E-05 (-0.1101258E-06) number of electron 49.9999866 magnetization augmentation part 2.0622532 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1077.81357934 -Hartree energ DENC = -3044.39934223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84210795 PAW double counting = 5913.63779919 -5852.19561791 entropy T*S EENTRO = 0.01421554 eigenvalues EBANDS = -567.69115982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34326673 eV energy without entropy = -91.35748228 energy(sigma->0) = -91.34800525 -------------------------------------------------------------------------------------------------------- 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 -79.7221 2 -79.7525 3 -79.7603 4 -79.7447 5 -93.1656 6 -93.1415 7 -93.1716 8 -93.1449 9 -39.6758 10 -39.6504 11 -39.6927 12 -39.6581 13 -39.7476 14 -39.7078 15 -40.4187 16 -39.7040 17 -39.6462 18 -40.4207 E-fermi : -5.7004 XC(G=0): -2.5925 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3403 2.00000 2 -23.8265 2.00000 3 -23.8082 2.00000 4 -23.2772 2.00000 5 -14.3211 2.00000 6 -13.1494 2.00000 7 -13.0474 2.00000 8 -11.1247 2.00000 9 -10.2773 2.00000 10 -9.6103 2.00000 11 -9.3305 2.00000 12 -9.2246 2.00000 13 -9.1621 2.00000 14 -9.0663 2.00000 15 -8.7680 2.00000 16 -8.6547 2.00000 17 -8.1810 2.00000 18 -7.6126 2.00000 19 -7.5628 2.00000 20 -7.2870 2.00000 21 -7.0874 2.00000 22 -6.8886 2.00000 23 -6.1917 2.00280 24 -6.1675 2.00468 25 -5.8638 1.98851 26 0.1614 0.00000 27 0.3779 0.00000 28 0.5389 0.00000 29 0.5625 0.00000 30 0.7655 0.00000 31 1.3027 0.00000 32 1.3711 0.00000 33 1.5394 0.00000 34 1.5556 0.00000 35 1.7885 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3407 2.00000 2 -23.8270 2.00000 3 -23.8087 2.00000 4 -23.2777 2.00000 5 -14.3213 2.00000 6 -13.1496 2.00000 7 -13.0479 2.00000 8 -11.1252 2.00000 9 -10.2757 2.00000 10 -9.6120 2.00000 11 -9.3303 2.00000 12 -9.2265 2.00000 13 -9.1624 2.00000 14 -9.0669 2.00000 15 -8.7679 2.00000 16 -8.6554 2.00000 17 -8.1818 2.00000 18 -7.6132 2.00000 19 -7.5643 2.00000 20 -7.2875 2.00000 21 -7.0878 2.00000 22 -6.8896 2.00000 23 -6.1918 2.00280 24 -6.1670 2.00473 25 -5.8691 2.00067 26 0.2943 0.00000 27 0.3370 0.00000 28 0.5260 0.00000 29 0.7277 0.00000 30 0.7532 0.00000 31 0.9611 0.00000 32 1.3583 0.00000 33 1.5349 0.00000 34 1.6453 0.00000 35 1.7486 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.332E+02 0.182E+03 0.634E+02 0.337E+02 -.197E+03 -.724E+02 -.477E+00 0.158E+02 0.900E+01 0.829E-04 -.455E-03 -.331E-03 -.163E+03 -.519E+02 0.109E+03 0.174E+03 0.553E+02 -.117E+03 -.106E+02 -.341E+01 0.822E+01 0.252E-03 0.876E-04 -.329E-03 0.932E+02 0.543E+02 -.186E+03 -.929E+02 -.600E+02 0.205E+03 -.206E+00 0.551E+01 -.191E+02 -.128E-03 -.900E-04 0.230E-03 0.111E+03 -.146E+03 0.504E+02 -.126E+03 0.154E+03 -.622E+02 0.154E+02 -.788E+01 0.119E+02 0.138E-03 0.287E-03 -.352E-04 0.110E+03 0.139E+03 -.191E+02 -.113E+03 -.141E+03 0.190E+02 0.252E+01 0.267E+01 0.766E-01 0.311E-03 -.383E-03 -.325E-03 -.163E+03 0.843E+02 0.395E+02 0.167E+03 -.860E+02 -.398E+02 -.350E+01 0.169E+01 0.303E+00 -.458E-03 0.688E-03 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--------------------------------------------------- free energy TOTEN = -91.3432667336 eV energy without entropy= -91.3574822762 energy(sigma->0) = -91.34800525 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.214 2 1.233 2.983 0.004 4.220 3 1.237 2.972 0.005 4.214 4 1.238 2.969 0.005 4.212 5 0.672 0.953 0.304 1.929 6 0.672 0.958 0.310 1.941 7 0.674 0.959 0.305 1.937 8 0.673 0.958 0.308 1.939 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.73 1.25 26.15 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.137 User time (sec): 157.413 System time (sec): 0.724 Elapsed time (sec): 158.270 Maximum memory used (kb): 889312. Average memory used (kb): N/A Minor page faults: 173298 Major page faults: 0 Voluntary context switches: 2052