vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:48:56 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 0.471 0.225 0.490- 5 1.63 6 1.66 2 0.531 0.482 0.420- 6 1.62 8 1.69 3 0.326 0.357 0.675- 7 1.62 5 1.67 4 0.341 0.596 0.544- 18 0.99 7 1.69 8 2.03 5 0.332 0.223 0.575- 10 1.49 9 1.50 1 1.63 3 1.67 6 0.590 0.333 0.446- 11 1.48 12 1.49 2 1.62 1 1.66 7 0.288 0.514 0.682- 14 1.48 13 1.48 3 1.62 4 1.69 8 0.501 0.648 0.428- 17 1.49 16 1.49 15 1.59 2 1.69 4 2.03 9 0.326 0.101 0.661- 5 1.50 10 0.215 0.231 0.484- 5 1.49 11 0.650 0.280 0.321- 6 1.48 12 0.688 0.331 0.558- 6 1.49 13 0.142 0.540 0.673- 7 1.48 14 0.358 0.574 0.798- 7 1.48 15 0.404 0.774 0.435- 8 1.59 16 0.531 0.675 0.285- 8 1.49 17 0.599 0.696 0.529- 8 1.49 18 0.315 0.690 0.527- 4 0.99 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) 0.471367450 0.225425680 0.489769530 0.531447520 0.482131120 0.419984080 0.326404050 0.357022620 0.674725870 0.341469100 0.595741870 0.543645170 0.332394700 0.223266790 0.575263370 0.590040930 0.333389700 0.445649550 0.287650140 0.514491860 0.682310010 0.500735450 0.648299600 0.428455530 0.326296230 0.100701990 0.660668150 0.214953150 0.231245570 0.483933620 0.649922380 0.279616390 0.320916900 0.688178630 0.331430760 0.557872820 0.142141300 0.540432640 0.673442480 0.357509210 0.574437000 0.798024940 0.403535080 0.773963390 0.435410930 0.531337290 0.674589630 0.284588380 0.599214710 0.696386450 0.528966970 0.315488780 0.689944870 0.527429710 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) 0.47136745 0.22542568 0.48976953 0.53144752 0.48213112 0.41998408 0.32640405 0.35702262 0.67472587 0.34146910 0.59574187 0.54364517 0.33239470 0.22326679 0.57526337 0.59004093 0.33338970 0.44564955 0.28765014 0.51449186 0.68231001 0.50073545 0.64829960 0.42845553 0.32629623 0.10070199 0.66066815 0.21495315 0.23124557 0.48393362 0.64992238 0.27961639 0.32091690 0.68817863 0.33143076 0.55787282 0.14214130 0.54043264 0.67344248 0.35750921 0.57443700 0.79802494 0.40353508 0.77396339 0.43541093 0.53133729 0.67458963 0.28458838 0.59921471 0.69638645 0.52896697 0.31548878 0.68994487 0.52742971 position of ions in cartesian coordinates (Angst): 4.71367450 2.25425680 4.89769530 5.31447520 4.82131120 4.19984080 3.26404050 3.57022620 6.74725870 3.41469100 5.95741870 5.43645170 3.32394700 2.23266790 5.75263370 5.90040930 3.33389700 4.45649550 2.87650140 5.14491860 6.82310010 5.00735450 6.48299600 4.28455530 3.26296230 1.00701990 6.60668150 2.14953150 2.31245570 4.83933620 6.49922380 2.79616390 3.20916900 6.88178630 3.31430760 5.57872820 1.42141300 5.40432640 6.73442480 3.57509210 5.74437000 7.98024940 4.03535080 7.73963390 4.35410930 5.31337290 6.74589630 2.84588380 5.99214710 6.96386450 5.28966970 3.15488780 6.89944870 5.27429710 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3737815E+03 (-0.1431161E+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 = 1137.69255178 -Hartree energ DENC = -2929.36632997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66773640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00079126 eigenvalues EBANDS = -267.93645419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.78153075 eV energy without entropy = 373.78232201 energy(sigma->0) = 373.78179450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 893 total energy-change (2. order) :-0.3707397E+03 (-0.3584251E+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 = 1137.69255178 -Hartree energ DENC = -2929.36632997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66773640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00422147 eigenvalues EBANDS = -638.68117763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.04182004 eV energy without entropy = 3.03759857 energy(sigma->0) = 3.04041288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.9728032E+02 (-0.9694014E+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 = 1137.69255178 -Hartree energ DENC = -2929.36632997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66773640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01177211 eigenvalues EBANDS = -735.96904896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.23850065 eV energy without entropy = -94.25027276 energy(sigma->0) = -94.24242469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.4536368E+01 (-0.4525478E+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 = 1137.69255178 -Hartree energ DENC = -2929.36632997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66773640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159777 eigenvalues EBANDS = -740.50524234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.77486837 eV energy without entropy = -98.78646614 energy(sigma->0) = -98.77873429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9827774E-01 (-0.9822976E-01) number of electron 50.0000016 magnetization augmentation part 2.6622080 magnetization Broyden mixing: rms(total) = 0.21887E+01 rms(broyden)= 0.21877E+01 rms(prec ) = 0.26909E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -2929.36632997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66773640 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159742 eigenvalues EBANDS = -740.60351973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.87314611 eV energy without entropy = -98.88474353 energy(sigma->0) = -98.87701192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8341002E+01 (-0.2860554E+01) number of electron 50.0000014 magnetization augmentation part 2.1171256 magnetization Broyden mixing: rms(total) = 0.11218E+01 rms(broyden)= 0.11214E+01 rms(prec ) = 0.12629E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1966 1.1966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3028.01404013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.16344947 PAW double counting = 3066.37093808 -3004.70521091 entropy T*S EENTRO = 0.01518693 eigenvalues EBANDS = -638.69017100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53214457 eV energy without entropy = -90.54733151 energy(sigma->0) = -90.53720689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8853003E+00 (-0.1804235E+00) number of electron 50.0000013 magnetization augmentation part 2.0295869 magnetization Broyden mixing: rms(total) = 0.46841E+00 rms(broyden)= 0.46835E+00 rms(prec ) = 0.57773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2852 1.1341 1.4363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3054.24989969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.26737947 PAW double counting = 4625.18912409 -4563.63822120 entropy T*S EENTRO = 0.01322982 eigenvalues EBANDS = -613.55615973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64684427 eV energy without entropy = -89.66007409 energy(sigma->0) = -89.65125421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3924635E+00 (-0.6258004E-01) number of electron 50.0000013 magnetization augmentation part 2.0499080 magnetization Broyden mixing: rms(total) = 0.15520E+00 rms(broyden)= 0.15519E+00 rms(prec ) = 0.21934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 2.1410 1.1087 1.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3069.06696648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49340662 PAW double counting = 5318.05711981 -5256.50167073 entropy T*S EENTRO = 0.01191976 eigenvalues EBANDS = -599.57589275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25438080 eV energy without entropy = -89.26630056 energy(sigma->0) = -89.25835405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8287785E-01 (-0.1233289E-01) number of electron 50.0000013 magnetization augmentation part 2.0548931 magnetization Broyden mixing: rms(total) = 0.44760E-01 rms(broyden)= 0.44738E-01 rms(prec ) = 0.93793E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 2.3689 1.1699 1.1699 1.2490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3083.93310762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41090819 PAW double counting = 5566.29421310 -5504.78158216 entropy T*S EENTRO = 0.01197148 eigenvalues EBANDS = -585.50160890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17150294 eV energy without entropy = -89.18347443 energy(sigma->0) = -89.17549344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1244559E-01 (-0.5158334E-02) number of electron 50.0000012 magnetization augmentation part 2.0426343 magnetization Broyden mixing: rms(total) = 0.34472E-01 rms(broyden)= 0.34457E-01 rms(prec ) = 0.61901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5700 2.3383 2.3383 0.9055 1.1340 1.1340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3093.10332279 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80095665 PAW double counting = 5623.43873003 -5561.94670241 entropy T*S EENTRO = 0.01224496 eigenvalues EBANDS = -576.68866675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15905735 eV energy without entropy = -89.17130231 energy(sigma->0) = -89.16313900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1354561E-02 (-0.1111326E-02) number of electron 50.0000012 magnetization augmentation part 2.0482050 magnetization Broyden mixing: rms(total) = 0.11741E-01 rms(broyden)= 0.11735E-01 rms(prec ) = 0.33454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5615 2.7357 2.2481 0.9580 1.1262 1.1503 1.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3094.81577747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74415530 PAW double counting = 5559.31938742 -5497.78641871 entropy T*S EENTRO = 0.01220670 eigenvalues EBANDS = -574.96166811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16041191 eV energy without entropy = -89.17261861 energy(sigma->0) = -89.16448081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2082298E-02 (-0.3503180E-03) number of electron 50.0000012 magnetization augmentation part 2.0491264 magnetization Broyden mixing: rms(total) = 0.12729E-01 rms(broyden)= 0.12728E-01 rms(prec ) = 0.24366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6086 2.7472 2.7472 0.9341 1.2858 1.2858 1.1302 1.1302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3097.46087421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82063953 PAW double counting = 5562.01183374 -5500.47135423 entropy T*S EENTRO = 0.01222400 eigenvalues EBANDS = -572.40266602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16249421 eV energy without entropy = -89.17471821 energy(sigma->0) = -89.16656888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 759 total energy-change (2. order) :-0.6043360E-02 (-0.2843005E-03) number of electron 50.0000012 magnetization augmentation part 2.0471871 magnetization Broyden mixing: rms(total) = 0.73380E-02 rms(broyden)= 0.73343E-02 rms(prec ) = 0.13070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7210 3.9570 2.3798 2.3010 0.9253 1.1030 1.1030 0.9994 0.9994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3099.17400887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83034184 PAW double counting = 5555.58777912 -5494.04293555 entropy T*S EENTRO = 0.01230900 eigenvalues EBANDS = -570.70972609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16853757 eV energy without entropy = -89.18084657 energy(sigma->0) = -89.17264057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2352551E-02 (-0.8006389E-04) number of electron 50.0000012 magnetization augmentation part 2.0466384 magnetization Broyden mixing: rms(total) = 0.56590E-02 rms(broyden)= 0.56583E-02 rms(prec ) = 0.90568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7975 4.7997 2.5781 2.3368 1.1991 1.1991 0.9064 1.0767 1.0409 1.0409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.20878874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86168732 PAW double counting = 5563.81331016 -5502.26867523 entropy T*S EENTRO = 0.01229834 eigenvalues EBANDS = -569.70842493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17089012 eV energy without entropy = -89.18318846 energy(sigma->0) = -89.17498957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2930815E-02 (-0.9205927E-04) number of electron 50.0000012 magnetization augmentation part 2.0467138 magnetization Broyden mixing: rms(total) = 0.35247E-02 rms(broyden)= 0.35218E-02 rms(prec ) = 0.54310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7861 5.5146 2.6493 2.1807 1.4437 1.0554 1.0554 1.1508 1.1508 0.9018 0.7583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.46303426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85711414 PAW double counting = 5560.18889103 -5498.64571908 entropy T*S EENTRO = 0.01227701 eigenvalues EBANDS = -569.45105275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17382093 eV energy without entropy = -89.18609794 energy(sigma->0) = -89.17791327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1046250E-02 (-0.1290716E-04) number of electron 50.0000012 magnetization augmentation part 2.0471555 magnetization Broyden mixing: rms(total) = 0.25374E-02 rms(broyden)= 0.25369E-02 rms(prec ) = 0.38887E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9233 6.1844 2.9898 2.4720 2.0190 1.1535 1.1535 0.9270 1.0640 1.0640 1.0645 1.0645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.38361747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84756766 PAW double counting = 5558.89046689 -5497.34610390 entropy T*S EENTRO = 0.01228081 eigenvalues EBANDS = -569.52316414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17486718 eV energy without entropy = -89.18714799 energy(sigma->0) = -89.17896079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.1270244E-02 (-0.2269151E-04) number of electron 50.0000012 magnetization augmentation part 2.0476501 magnetization Broyden mixing: rms(total) = 0.13163E-02 rms(broyden)= 0.13148E-02 rms(prec ) = 0.19087E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9186 6.5782 3.2000 2.3728 2.2781 1.4551 1.0385 1.0385 1.1041 1.1041 0.9014 0.9760 0.9760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.39745725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84323775 PAW double counting = 5560.33187678 -5498.78734380 entropy T*S EENTRO = 0.01228678 eigenvalues EBANDS = -569.50644065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17613743 eV energy without entropy = -89.18842420 energy(sigma->0) = -89.18023302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.3109356E-03 (-0.4086027E-05) number of electron 50.0000012 magnetization augmentation part 2.0473989 magnetization Broyden mixing: rms(total) = 0.10374E-02 rms(broyden)= 0.10370E-02 rms(prec ) = 0.14137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9279 7.0766 3.4994 2.5483 2.2121 1.0576 1.0576 1.3885 0.9356 0.9356 1.0991 1.0991 1.0764 1.0764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.38205172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84292763 PAW double counting = 5561.27353088 -5499.72945337 entropy T*S EENTRO = 0.01229011 eigenvalues EBANDS = -569.52139488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17644836 eV energy without entropy = -89.18873848 energy(sigma->0) = -89.18054507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1327376E-03 (-0.1413687E-05) number of electron 50.0000012 magnetization augmentation part 2.0472980 magnetization Broyden mixing: rms(total) = 0.43045E-03 rms(broyden)= 0.43021E-03 rms(prec ) = 0.63514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9543 7.1731 3.6922 2.4597 1.9129 1.9129 1.8864 1.0527 1.0527 1.1081 1.1081 0.9211 0.9753 1.0521 1.0521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.39528991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84358214 PAW double counting = 5561.73457333 -5500.19062978 entropy T*S EENTRO = 0.01228583 eigenvalues EBANDS = -569.50880568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17658110 eV energy without entropy = -89.18886694 energy(sigma->0) = -89.18067638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.1183942E-03 (-0.3280147E-05) number of electron 50.0000012 magnetization augmentation part 2.0472780 magnetization Broyden mixing: rms(total) = 0.88565E-03 rms(broyden)= 0.88515E-03 rms(prec ) = 0.11306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9961 7.5786 4.5622 2.6960 2.4098 1.9288 1.5335 1.0794 1.0794 1.1189 1.1189 0.9793 0.9793 0.8912 0.9932 0.9932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.39287999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84379312 PAW double counting = 5561.47155167 -5499.92763303 entropy T*S EENTRO = 0.01228059 eigenvalues EBANDS = -569.51151483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17669950 eV energy without entropy = -89.18898008 energy(sigma->0) = -89.18079302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1960555E-04 (-0.4601901E-06) number of electron 50.0000012 magnetization augmentation part 2.0472533 magnetization Broyden mixing: rms(total) = 0.45385E-03 rms(broyden)= 0.45380E-03 rms(prec ) = 0.57290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9474 7.6862 4.6669 2.7017 2.4914 1.9516 1.1474 1.1474 1.4238 1.0034 1.0034 1.1029 1.1029 0.9322 0.9322 0.9326 0.9326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.38757201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84352318 PAW double counting = 5561.61160089 -5500.06766755 entropy T*S EENTRO = 0.01228448 eigenvalues EBANDS = -569.51659105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17671910 eV energy without entropy = -89.18900358 energy(sigma->0) = -89.18081393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.7597822E-05 (-0.8855966E-06) number of electron 50.0000012 magnetization augmentation part 2.0472533 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.69255178 -Hartree energ DENC = -3100.38805357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84353421 PAW double counting = 5561.53476504 -5499.99084366 entropy T*S EENTRO = 0.01228689 eigenvalues EBANDS = -569.51611858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17672670 eV energy without entropy = -89.18901359 energy(sigma->0) = -89.18082233 -------------------------------------------------------------------------------------------------------- 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 -79.5286 2 -79.0482 3 -80.1047 4 -80.9787 5 -93.2723 6 -92.7855 7 -93.7335 8 -92.7352 9 -39.8241 10 -39.7276 11 -39.3521 12 -39.3066 13 -40.2574 14 -40.2561 15 -38.7503 16 -38.8347 17 -39.1872 18 -44.5032 E-fermi : -5.0723 XC(G=0): -2.5860 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4203 2.00000 2 -24.2538 2.00000 3 -23.6087 2.00000 4 -22.9507 2.00000 5 -14.6002 2.00000 6 -13.4410 2.00000 7 -13.1272 2.00000 8 -11.8903 2.00000 9 -10.7268 2.00000 10 -10.3136 2.00000 11 -9.7507 2.00000 12 -9.3164 2.00000 13 -9.2256 2.00000 14 -8.8274 2.00000 15 -8.6152 2.00000 16 -8.3561 2.00000 17 -8.1860 2.00000 18 -7.5803 2.00000 19 -7.3470 2.00000 20 -7.0805 2.00000 21 -6.6930 2.00000 22 -6.4625 2.00000 23 -6.1551 2.00000 24 -5.5791 2.00199 25 -5.2368 1.99119 26 -0.0777 -0.00000 27 0.0265 -0.00000 28 0.1182 -0.00000 29 0.6484 0.00000 30 0.8486 0.00000 31 1.1654 0.00000 32 1.3453 0.00000 33 1.4192 0.00000 34 1.5658 0.00000 35 1.7177 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.4209 2.00000 2 -24.2542 2.00000 3 -23.6092 2.00000 4 -22.9512 2.00000 5 -14.6004 2.00000 6 -13.4415 2.00000 7 -13.1274 2.00000 8 -11.8909 2.00000 9 -10.7268 2.00000 10 -10.3134 2.00000 11 -9.7515 2.00000 12 -9.3168 2.00000 13 -9.2274 2.00000 14 -8.8265 2.00000 15 -8.6159 2.00000 16 -8.3565 2.00000 17 -8.1867 2.00000 18 -7.5809 2.00000 19 -7.3479 2.00000 20 -7.0820 2.00000 21 -6.6938 2.00000 22 -6.4636 2.00000 23 -6.1563 2.00000 24 -5.5801 2.00194 25 -5.2379 1.99382 26 -0.0275 -0.00000 27 0.1103 -0.00000 28 0.1765 -0.00000 29 0.6176 0.00000 30 0.7323 0.00000 31 1.0056 0.00000 32 1.1914 0.00000 33 1.4154 0.00000 34 1.5961 0.00000 35 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-479.00725 E(xc) -204.39642 -203.36023 -204.63568 -0.01147 -0.26458 -0.67625 Local -1385.89859 -3627.91525 -948.50647 142.12540 200.19232 1155.46958 n-local 13.32728 15.45874 15.04156 -2.87134 0.71141 2.43986 augment 8.10154 5.78115 8.25340 0.78373 0.24639 0.40104 Kinetic 760.26092 712.39808 767.89590 8.53056 5.65600 13.66849 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.4919940 -4.0462402 -1.9822362 0.6024601 0.0432608 -1.2280418 in kB -2.3904389 -6.4827944 -3.1758939 0.9652480 0.0693114 -1.9675408 external PRESSURE = -4.0163757 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1767266987 eV energy without entropy= -89.1890135932 energy(sigma->0) = -89.18082233 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.966 0.005 4.210 2 1.233 2.977 0.004 4.215 3 1.236 2.971 0.005 4.212 4 1.249 2.963 0.009 4.220 5 0.672 0.950 0.299 1.922 6 0.669 0.956 0.312 1.938 7 0.679 0.959 0.290 1.928 8 0.659 0.901 0.231 1.791 9 0.151 0.001 0.000 0.151 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.143 0.006 0.000 0.149 -------------------------------------------------- tot 9.15 15.65 1.16 25.96 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.733 User time (sec): 157.857 System time (sec): 0.876 Elapsed time (sec): 158.913 Maximum memory used (kb): 890220. Average memory used (kb): N/A Minor page faults: 170079 Major page faults: 0 Voluntary context switches: 3155