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 00:18:04 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 0.468 0.232 0.486- 5 1.64 6 1.65 2 0.518 0.483 0.404- 6 1.63 8 1.65 3 0.323 0.360 0.678- 7 1.63 5 1.65 4 0.343 0.605 0.577- 18 0.97 7 1.66 5 0.330 0.230 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.338 0.438- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.279 0.516 0.701- 14 1.48 13 1.48 3 1.63 4 1.66 8 0.524 0.648 0.403- 16 1.48 17 1.49 15 1.51 2 1.65 9 0.329 0.109 0.662- 5 1.49 10 0.214 0.234 0.484- 5 1.49 11 0.650 0.281 0.317- 6 1.49 12 0.682 0.350 0.551- 6 1.49 13 0.132 0.530 0.698- 7 1.48 14 0.339 0.561 0.828- 7 1.48 15 0.398 0.730 0.392- 8 1.51 16 0.590 0.682 0.274- 8 1.48 17 0.606 0.696 0.519- 8 1.49 18 0.301 0.686 0.542- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467527900 0.231773940 0.486235620 0.517805030 0.483005420 0.404281930 0.323450410 0.360163140 0.678076630 0.342880500 0.605427650 0.576899650 0.330264020 0.230349110 0.576850310 0.584276360 0.337774040 0.438261070 0.279292330 0.515687830 0.700652950 0.524368060 0.648324520 0.402813670 0.329065030 0.108694180 0.662375070 0.213853310 0.234211650 0.484298010 0.649785400 0.280820700 0.316776280 0.681628690 0.350455160 0.550879360 0.131800730 0.530116940 0.697694450 0.338530720 0.561231840 0.828007130 0.398431570 0.730468900 0.392483180 0.590171880 0.681881620 0.274326550 0.605538180 0.696244700 0.518627950 0.301415980 0.685886620 0.541518150 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) 0.46752790 0.23177394 0.48623562 0.51780503 0.48300542 0.40428193 0.32345041 0.36016314 0.67807663 0.34288050 0.60542765 0.57689965 0.33026402 0.23034911 0.57685031 0.58427636 0.33777404 0.43826107 0.27929233 0.51568783 0.70065295 0.52436806 0.64832452 0.40281367 0.32906503 0.10869418 0.66237507 0.21385331 0.23421165 0.48429801 0.64978540 0.28082070 0.31677628 0.68162869 0.35045516 0.55087936 0.13180073 0.53011694 0.69769445 0.33853072 0.56123184 0.82800713 0.39843157 0.73046890 0.39248318 0.59017188 0.68188162 0.27432655 0.60553818 0.69624470 0.51862795 0.30141598 0.68588662 0.54151815 position of ions in cartesian coordinates (Angst): 4.67527900 2.31773940 4.86235620 5.17805030 4.83005420 4.04281930 3.23450410 3.60163140 6.78076630 3.42880500 6.05427650 5.76899650 3.30264020 2.30349110 5.76850310 5.84276360 3.37774040 4.38261070 2.79292330 5.15687830 7.00652950 5.24368060 6.48324520 4.02813670 3.29065030 1.08694180 6.62375070 2.13853310 2.34211650 4.84298010 6.49785400 2.80820700 3.16776280 6.81628690 3.50455160 5.50879360 1.31800730 5.30116940 6.97694450 3.38530720 5.61231840 8.28007130 3.98431570 7.30468900 3.92483180 5.90171880 6.81881620 2.74326550 6.05538180 6.96244700 5.18627950 3.01415980 6.85886620 5.41518150 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3708837E+03 (-0.1431574E+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 = 1057.11117804 -Hartree energ DENC = -2849.63406980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27348492 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00493953 eigenvalues EBANDS = -269.58674444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.88372718 eV energy without entropy = 370.88866671 energy(sigma->0) = 370.88537369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3664453E+03 (-0.3536481E+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 = 1057.11117804 -Hartree energ DENC = -2849.63406980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27348492 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00414737 eigenvalues EBANDS = -636.04109405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.43846447 eV energy without entropy = 4.43431709 energy(sigma->0) = 4.43708201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.9988477E+02 (-0.9957314E+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 = 1057.11117804 -Hartree energ DENC = -2849.63406980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27348492 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02400549 eigenvalues EBANDS = -735.94572311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44630647 eV energy without entropy = -95.47031196 energy(sigma->0) = -95.45430830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4354158E+01 (-0.4343839E+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 = 1057.11117804 -Hartree energ DENC = -2849.63406980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27348492 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03497680 eigenvalues EBANDS = -740.31085277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.80046483 eV energy without entropy = -99.83544163 energy(sigma->0) = -99.81212376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8312610E-01 (-0.8309168E-01) number of electron 49.9999973 magnetization augmentation part 2.6707834 magnetization Broyden mixing: rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01 rms(prec ) = 0.27259E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -2849.63406980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27348492 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03425633 eigenvalues EBANDS = -740.39325841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.88359093 eV energy without entropy = -99.91784726 energy(sigma->0) = -99.89500971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) : 0.8488234E+01 (-0.2995419E+01) number of electron 49.9999981 magnetization augmentation part 2.1178228 magnetization Broyden mixing: rms(total) = 0.11600E+01 rms(broyden)= 0.11596E+01 rms(prec ) = 0.12963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 1.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -2951.79689934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90525113 PAW double counting = 3102.54855624 -3040.95228994 entropy T*S EENTRO = 0.02109885 eigenvalues EBANDS = -634.86740352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39535734 eV energy without entropy = -91.41645619 energy(sigma->0) = -91.40239029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8572010E+00 (-0.1727080E+00) number of electron 49.9999983 magnetization augmentation part 2.0305788 magnetization Broyden mixing: rms(total) = 0.47881E+00 rms(broyden)= 0.47875E+00 rms(prec ) = 0.58799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2707 1.1262 1.4153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -2978.74451272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.01418164 PAW double counting = 4728.35969265 -4666.88981485 entropy T*S EENTRO = 0.01707772 eigenvalues EBANDS = -609.04111003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53815636 eV energy without entropy = -90.55523407 energy(sigma->0) = -90.54384893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3987186E+00 (-0.5594207E-01) number of electron 49.9999981 magnetization augmentation part 2.0520819 magnetization Broyden mixing: rms(total) = 0.16400E+00 rms(broyden)= 0.16399E+00 rms(prec ) = 0.22925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 2.1902 1.1063 1.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -2994.39144704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.26436432 PAW double counting = 5443.31466254 -5381.85269389 entropy T*S EENTRO = 0.01525215 eigenvalues EBANDS = -594.23590511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13943778 eV energy without entropy = -90.15468994 energy(sigma->0) = -90.14452183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9410457E-01 (-0.1350414E-01) number of electron 49.9999981 magnetization augmentation part 2.0555463 magnetization Broyden mixing: rms(total) = 0.43475E-01 rms(broyden)= 0.43452E-01 rms(prec ) = 0.91099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5430 2.4139 1.1057 1.1057 1.5468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3010.69009180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27243089 PAW double counting = 5731.39964054 -5669.99051284 entropy T*S EENTRO = 0.01364427 eigenvalues EBANDS = -578.79677351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04533321 eV energy without entropy = -90.05897748 energy(sigma->0) = -90.04988130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9201727E-02 (-0.5632561E-02) number of electron 49.9999981 magnetization augmentation part 2.0438156 magnetization Broyden mixing: rms(total) = 0.34387E-01 rms(broyden)= 0.34372E-01 rms(prec ) = 0.58326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6019 2.3913 2.3913 0.9338 1.1466 1.1466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3020.77401972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67940220 PAW double counting = 5765.26492539 -5703.87023433 entropy T*S EENTRO = 0.01265238 eigenvalues EBANDS = -569.09518664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.03613148 eV energy without entropy = -90.04878387 energy(sigma->0) = -90.04034894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4033402E-02 (-0.1205756E-02) number of electron 49.9999981 magnetization augmentation part 2.0493674 magnetization Broyden mixing: rms(total) = 0.13215E-01 rms(broyden)= 0.13211E-01 rms(prec ) = 0.31725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5772 2.7009 2.1109 0.9687 1.3064 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3021.61576240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58487308 PAW double counting = 5693.97442208 -5632.53410663 entropy T*S EENTRO = 0.01269257 eigenvalues EBANDS = -568.20861283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04016488 eV energy without entropy = -90.05285746 energy(sigma->0) = -90.04439574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2552955E-02 (-0.4639740E-03) number of electron 49.9999981 magnetization augmentation part 2.0511930 magnetization Broyden mixing: rms(total) = 0.13246E-01 rms(broyden)= 0.13242E-01 rms(prec ) = 0.23688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 2.7019 2.7019 0.9551 1.2020 1.2020 1.1125 1.1125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3024.25298650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67041484 PAW double counting = 5703.29026274 -5641.84302204 entropy T*S EENTRO = 0.01262317 eigenvalues EBANDS = -565.66633930 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04271784 eV energy without entropy = -90.05534101 energy(sigma->0) = -90.04692556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3547130E-02 (-0.1810006E-03) number of electron 49.9999981 magnetization augmentation part 2.0491751 magnetization Broyden mixing: rms(total) = 0.73299E-02 rms(broyden)= 0.73280E-02 rms(prec ) = 0.14377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7404 3.9903 2.4887 2.2300 0.9297 1.0729 1.0729 1.0695 1.0695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3025.35674655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66868536 PAW double counting = 5693.48739041 -5632.03789100 entropy T*S EENTRO = 0.01242917 eigenvalues EBANDS = -564.56646159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04626497 eV energy without entropy = -90.05869414 energy(sigma->0) = -90.05040803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3346610E-02 (-0.1141339E-03) number of electron 49.9999981 magnetization augmentation part 2.0481764 magnetization Broyden mixing: rms(total) = 0.56472E-02 rms(broyden)= 0.56456E-02 rms(prec ) = 0.88237E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7523 4.6312 2.4416 2.4416 1.1709 1.1709 1.1136 0.8966 0.9522 0.9522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3026.84702391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70886615 PAW double counting = 5706.44557747 -5644.99599420 entropy T*S EENTRO = 0.01237871 eigenvalues EBANDS = -563.11974504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04961158 eV energy without entropy = -90.06199029 energy(sigma->0) = -90.05373782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.2653269E-02 (-0.3984259E-04) number of electron 49.9999981 magnetization augmentation part 2.0476375 magnetization Broyden mixing: rms(total) = 0.40863E-02 rms(broyden)= 0.40856E-02 rms(prec ) = 0.60826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8604 5.7961 2.7264 2.2018 1.7342 1.0768 1.0768 1.1138 1.1138 0.9268 0.8371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3027.20043847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71245402 PAW double counting = 5704.91261505 -5643.46551558 entropy T*S EENTRO = 0.01240187 eigenvalues EBANDS = -562.77011098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05226485 eV energy without entropy = -90.06466671 energy(sigma->0) = -90.05639880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1428374E-02 (-0.5498040E-04) number of electron 49.9999981 magnetization augmentation part 2.0492296 magnetization Broyden mixing: rms(total) = 0.30908E-02 rms(broyden)= 0.30878E-02 rms(prec ) = 0.43001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9249 6.2171 3.0033 2.5553 1.8950 1.1031 1.1031 1.1658 1.1658 1.1170 0.9240 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3027.02407290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69408581 PAW double counting = 5699.08398128 -5637.63359671 entropy T*S EENTRO = 0.01243575 eigenvalues EBANDS = -562.93285568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05369322 eV energy without entropy = -90.06612897 energy(sigma->0) = -90.05783847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.8405181E-03 (-0.1919385E-04) number of electron 49.9999981 magnetization augmentation part 2.0489572 magnetization Broyden mixing: rms(total) = 0.13541E-02 rms(broyden)= 0.13532E-02 rms(prec ) = 0.17841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9328 6.6665 3.3402 2.4817 2.1384 1.0876 1.0876 1.3754 1.1503 1.1503 0.9466 0.9129 0.8559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3027.10306960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69614956 PAW double counting = 5702.56516111 -5641.11616471 entropy T*S EENTRO = 0.01240210 eigenvalues EBANDS = -562.85534145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05453374 eV energy without entropy = -90.06693584 energy(sigma->0) = -90.05866778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2769334E-03 (-0.3810642E-05) number of electron 49.9999981 magnetization augmentation part 2.0490028 magnetization Broyden mixing: rms(total) = 0.73972E-03 rms(broyden)= 0.73946E-03 rms(prec ) = 0.99601E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0443 7.2502 4.0872 2.6152 2.5135 1.8470 1.0727 1.0727 1.1443 1.1443 1.0165 1.0165 0.8981 0.8981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3027.04175447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69249386 PAW double counting = 5702.17650018 -5640.72706156 entropy T*S EENTRO = 0.01241320 eigenvalues EBANDS = -562.91373112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05481067 eV energy without entropy = -90.06722387 energy(sigma->0) = -90.05894841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.1707144E-03 (-0.2592007E-05) number of electron 49.9999981 magnetization augmentation part 2.0488565 magnetization Broyden mixing: rms(total) = 0.36988E-03 rms(broyden)= 0.36970E-03 rms(prec ) = 0.48431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9683 7.4110 4.2645 2.6582 2.3564 1.8257 1.0611 1.0611 1.1455 1.1455 1.0474 1.0474 0.9150 0.9150 0.7018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3027.04376735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69325834 PAW double counting = 5703.64498591 -5642.19579126 entropy T*S EENTRO = 0.01241238 eigenvalues EBANDS = -562.91240864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05498139 eV energy without entropy = -90.06739377 energy(sigma->0) = -90.05911885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1275498E-04 (-0.2653837E-06) number of electron 49.9999981 magnetization augmentation part 2.0487874 magnetization Broyden mixing: rms(total) = 0.36078E-03 rms(broyden)= 0.36068E-03 rms(prec ) = 0.45563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9882 7.6027 4.3184 2.6233 2.3945 1.6553 1.4336 1.4336 1.0814 1.0814 1.1799 1.1799 1.0244 1.0244 0.8761 0.9134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3027.05345393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69377486 PAW double counting = 5703.76667096 -5642.31761320 entropy T*S EENTRO = 0.01240919 eigenvalues EBANDS = -562.90311128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05499414 eV energy without entropy = -90.06740334 energy(sigma->0) = -90.05913054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.4667530E-04 (-0.6288269E-06) number of electron 49.9999981 magnetization augmentation part 2.0488261 magnetization Broyden mixing: rms(total) = 0.24289E-03 rms(broyden)= 0.24280E-03 rms(prec ) = 0.31540E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0016 7.8376 4.6981 2.9152 2.5029 2.1371 1.5571 1.0600 1.0600 1.1617 1.1617 1.1407 1.1407 0.9355 0.9355 0.8907 0.8907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3027.04782315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69351556 PAW double counting = 5703.00906996 -5641.55985502 entropy T*S EENTRO = 0.01241015 eigenvalues EBANDS = -562.90868757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05504082 eV energy without entropy = -90.06745097 energy(sigma->0) = -90.05917754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.8006214E-05 (-0.1533803E-06) number of electron 49.9999981 magnetization augmentation part 2.0488261 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.11117804 -Hartree energ DENC = -3027.04817541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69360818 PAW double counting = 5703.13631301 -5641.68708972 entropy T*S EENTRO = 0.01241158 eigenvalues EBANDS = -562.90844571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05504882 eV energy without entropy = -90.06746040 energy(sigma->0) = -90.05918602 -------------------------------------------------------------------------------------------------------- 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 -79.5826 2 -79.4475 3 -79.7884 4 -79.9538 5 -93.1422 6 -92.9842 7 -93.1534 8 -92.5911 9 -39.7156 10 -39.6357 11 -39.5209 12 -39.4512 13 -39.8137 14 -39.7354 15 -39.6058 16 -39.1487 17 -39.4414 18 -44.2218 E-fermi : -5.5817 XC(G=0): -2.6149 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4850 2.00000 2 -23.9933 2.00000 3 -23.6669 2.00000 4 -23.2444 2.00000 5 -14.1495 2.00000 6 -13.3530 2.00000 7 -12.7902 2.00000 8 -11.5466 2.00000 9 -10.4787 2.00000 10 -10.0921 2.00000 11 -9.4200 2.00000 12 -9.2798 2.00000 13 -8.9330 2.00000 14 -8.9091 2.00000 15 -8.3074 2.00000 16 -8.1796 2.00000 17 -7.9564 2.00000 18 -7.3239 2.00000 19 -7.2744 2.00000 20 -6.9683 2.00000 21 -6.8073 2.00000 22 -6.2747 2.00001 23 -6.1748 2.00023 24 -6.0871 2.00205 25 -5.7487 1.99684 26 -0.0449 0.00000 27 0.2780 0.00000 28 0.4075 0.00000 29 0.6587 0.00000 30 0.8512 0.00000 31 1.2159 0.00000 32 1.3356 0.00000 33 1.5239 0.00000 34 1.6207 0.00000 35 1.7145 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4854 2.00000 2 -23.9939 2.00000 3 -23.6673 2.00000 4 -23.2448 2.00000 5 -14.1497 2.00000 6 -13.3534 2.00000 7 -12.7905 2.00000 8 -11.5473 2.00000 9 -10.4776 2.00000 10 -10.0932 2.00000 11 -9.4219 2.00000 12 -9.2799 2.00000 13 -8.9333 2.00000 14 -8.9083 2.00000 15 -8.3078 2.00000 16 -8.1804 2.00000 17 -7.9572 2.00000 18 -7.3244 2.00000 19 -7.2753 2.00000 20 -6.9705 2.00000 21 -6.8082 2.00000 22 -6.2763 2.00001 23 -6.1718 2.00025 24 -6.0892 2.00196 25 -5.7517 2.00350 26 0.1433 0.00000 27 0.2804 0.00000 28 0.4157 0.00000 29 0.6416 0.00000 30 0.7580 0.00000 31 0.9731 0.00000 32 1.2601 0.00000 33 1.4258 0.00000 34 1.5976 0.00000 35 1.7012 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-204.57487 -0.07163 -0.24453 -0.50124 Local -1227.05594 -3388.20698 -1194.20331 74.58340 171.52936 1173.32750 n-local 15.02572 16.40144 16.31155 -1.40305 -0.09863 1.05224 augment 7.91102 5.95777 8.08313 0.67320 0.56744 0.27539 Kinetic 759.70809 712.89801 766.14690 9.47230 9.55607 9.26001 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.7941222 -3.4159748 -1.6982841 0.7796770 -0.1877300 -1.1816978 in kB -2.8745019 -5.4729974 -2.7209522 1.2491808 -0.3007767 -1.8932894 external PRESSURE = -3.6894839 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0550488250 eV energy without entropy= -90.0674604050 energy(sigma->0) = -90.05918602 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.968 0.005 4.211 2 1.232 2.980 0.005 4.216 3 1.235 2.978 0.005 4.218 4 1.244 2.962 0.010 4.216 5 0.672 0.955 0.304 1.930 6 0.669 0.955 0.309 1.933 7 0.676 0.970 0.305 1.950 8 0.680 0.959 0.209 1.848 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.154 0.001 0.000 0.154 17 0.151 0.001 0.000 0.151 18 0.151 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.079 User time (sec): 157.267 System time (sec): 0.812 Elapsed time (sec): 158.317 Maximum memory used (kb): 891408. Average memory used (kb): N/A Minor page faults: 169353 Major page faults: 0 Voluntary context switches: 3467