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 00:09:43 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 0.470 0.221 0.488- 6 1.64 5 1.64 2 0.552 0.464 0.403- 8 1.63 6 1.64 3 0.329 0.354 0.678- 5 1.65 7 1.65 4 0.369 0.588 0.548- 7 1.64 8 1.65 5 0.332 0.224 0.576- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.599 0.313 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.299 0.516 0.678- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.504 0.611 0.454- 16 1.48 17 1.49 2 1.63 4 1.65 9 0.327 0.102 0.660- 5 1.48 10 0.217 0.232 0.482- 5 1.48 11 0.661 0.256 0.322- 6 1.48 12 0.693 0.323 0.560- 6 1.49 13 0.152 0.540 0.670- 7 1.49 14 0.355 0.570 0.806- 7 1.49 15 0.352 0.818 0.424- 18 0.75 16 0.482 0.683 0.327- 8 1.48 17 0.605 0.681 0.538- 8 1.49 18 0.312 0.776 0.473- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470276120 0.220926810 0.488056420 0.552307680 0.464029280 0.403294690 0.328565550 0.353661290 0.677796640 0.369356350 0.587569200 0.547931690 0.331646200 0.224024340 0.576413890 0.599213290 0.312819220 0.444172730 0.299200400 0.515885770 0.678196440 0.503739970 0.610831920 0.454430590 0.326570010 0.102030680 0.659712420 0.217307260 0.232274570 0.482072010 0.661341980 0.256369060 0.321804940 0.692584910 0.323225720 0.560056420 0.152192430 0.539978550 0.669643950 0.354987310 0.569877590 0.805754960 0.351714760 0.818058370 0.423844830 0.481658370 0.683426910 0.327317650 0.604965980 0.681160090 0.537743050 0.312457550 0.776368590 0.472814610 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) 0.47027612 0.22092681 0.48805642 0.55230768 0.46402928 0.40329469 0.32856555 0.35366129 0.67779664 0.36935635 0.58756920 0.54793169 0.33164620 0.22402434 0.57641389 0.59921329 0.31281922 0.44417273 0.29920040 0.51588577 0.67819644 0.50373997 0.61083192 0.45443059 0.32657001 0.10203068 0.65971242 0.21730726 0.23227457 0.48207201 0.66134198 0.25636906 0.32180494 0.69258491 0.32322572 0.56005642 0.15219243 0.53997855 0.66964395 0.35498731 0.56987759 0.80575496 0.35171476 0.81805837 0.42384483 0.48165837 0.68342691 0.32731765 0.60496598 0.68116009 0.53774305 0.31245755 0.77636859 0.47281461 position of ions in cartesian coordinates (Angst): 4.70276120 2.20926810 4.88056420 5.52307680 4.64029280 4.03294690 3.28565550 3.53661290 6.77796640 3.69356350 5.87569200 5.47931690 3.31646200 2.24024340 5.76413890 5.99213290 3.12819220 4.44172730 2.99200400 5.15885770 6.78196440 5.03739970 6.10831920 4.54430590 3.26570010 1.02030680 6.59712420 2.17307260 2.32274570 4.82072010 6.61341980 2.56369060 3.21804940 6.92584910 3.23225720 5.60056420 1.52192430 5.39978550 6.69643950 3.54987310 5.69877590 8.05754960 3.51714760 8.18058370 4.23844830 4.81658370 6.83426910 3.27317650 6.04965980 6.81160090 5.37743050 3.12457550 7.76368590 4.72814610 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1348 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3778251E+03 (-0.1428202E+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 = 1122.01502734 -Hartree energ DENC = -2911.55957511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40851015 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00169413 eigenvalues EBANDS = -265.76203227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.82505396 eV energy without entropy = 377.82674809 energy(sigma->0) = 377.82561867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3741721E+03 (-0.3620003E+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 = 1122.01502734 -Hartree energ DENC = -2911.55957511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40851015 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00632003 eigenvalues EBANDS = -639.94217181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.65292858 eV energy without entropy = 3.64660855 energy(sigma->0) = 3.65082190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001170E+03 (-0.9979445E+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 = 1122.01502734 -Hartree energ DENC = -2911.55957511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40851015 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01555189 eigenvalues EBANDS = -740.06837066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.46403840 eV energy without entropy = -96.47959030 energy(sigma->0) = -96.46922237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4433652E+01 (-0.4423160E+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 = 1122.01502734 -Hartree energ DENC = -2911.55957511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40851015 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02084551 eigenvalues EBANDS = -744.50731663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.89769076 eV energy without entropy = -100.91853627 energy(sigma->0) = -100.90463926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8782247E-01 (-0.8778508E-01) number of electron 50.0000103 magnetization augmentation part 2.6989369 magnetization Broyden mixing: rms(total) = 0.22747E+01 rms(broyden)= 0.22738E+01 rms(prec ) = 0.27762E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -2911.55957511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.40851015 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02044621 eigenvalues EBANDS = -744.59473979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.98551323 eV energy without entropy = -101.00595943 energy(sigma->0) = -100.99232863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8630111E+01 (-0.3069515E+01) number of electron 50.0000087 magnetization augmentation part 2.1327387 magnetization Broyden mixing: rms(total) = 0.11919E+01 rms(broyden)= 0.11915E+01 rms(prec ) = 0.13244E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 1.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3013.61264724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.18308583 PAW double counting = 3164.58355859 -3102.97626372 entropy T*S EENTRO = 0.02032386 eigenvalues EBANDS = -639.20363808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.35540223 eV energy without entropy = -92.37572609 energy(sigma->0) = -92.36217685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8735585E+00 (-0.1669277E+00) number of electron 50.0000085 magnetization augmentation part 2.0451336 magnetization Broyden mixing: rms(total) = 0.48194E+00 rms(broyden)= 0.48187E+00 rms(prec ) = 0.58680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2788 1.1120 1.4457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3040.62713698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.35754105 PAW double counting = 4898.78553983 -4837.30876216 entropy T*S EENTRO = 0.01750237 eigenvalues EBANDS = -613.35670634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.48184370 eV energy without entropy = -91.49934607 energy(sigma->0) = -91.48767782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3833087E+00 (-0.5605438E-01) number of electron 50.0000085 magnetization augmentation part 2.0645803 magnetization Broyden mixing: rms(total) = 0.16294E+00 rms(broyden)= 0.16293E+00 rms(prec ) = 0.22319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 2.1868 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3056.56535298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.65234209 PAW double counting = 5673.39577682 -5611.93018370 entropy T*S EENTRO = 0.01552103 eigenvalues EBANDS = -598.31681677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09853499 eV energy without entropy = -91.11405602 energy(sigma->0) = -91.10370866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8452880E-01 (-0.1335256E-01) number of electron 50.0000085 magnetization augmentation part 2.0666623 magnetization Broyden mixing: rms(total) = 0.42717E-01 rms(broyden)= 0.42696E-01 rms(prec ) = 0.86893E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5918 2.4611 1.0962 1.0962 1.7139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3072.54932427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64838163 PAW double counting = 5976.58399372 -5915.17262351 entropy T*S EENTRO = 0.01532779 eigenvalues EBANDS = -583.18994007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01400618 eV energy without entropy = -91.02933398 energy(sigma->0) = -91.01911545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9630384E-02 (-0.4810347E-02) number of electron 50.0000085 magnetization augmentation part 2.0559641 magnetization Broyden mixing: rms(total) = 0.31037E-01 rms(broyden)= 0.31025E-01 rms(prec ) = 0.53822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6268 2.4594 2.4594 0.9323 1.1414 1.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3082.98137679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05666476 PAW double counting = 5992.01326411 -5930.61676640 entropy T*S EENTRO = 0.01556989 eigenvalues EBANDS = -573.14190990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00437580 eV energy without entropy = -91.01994568 energy(sigma->0) = -91.00956576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4445698E-02 (-0.1196743E-02) number of electron 50.0000085 magnetization augmentation part 2.0625247 magnetization Broyden mixing: rms(total) = 0.13502E-01 rms(broyden)= 0.13495E-01 rms(prec ) = 0.29678E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6469 2.7796 2.1654 1.7027 0.9343 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3084.06432401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95830183 PAW double counting = 5907.12327958 -5845.68092200 entropy T*S EENTRO = 0.01544109 eigenvalues EBANDS = -572.01077652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00882150 eV energy without entropy = -91.02426258 energy(sigma->0) = -91.01396852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3328184E-02 (-0.3994998E-03) number of electron 50.0000085 magnetization augmentation part 2.0651693 magnetization Broyden mixing: rms(total) = 0.15165E-01 rms(broyden)= 0.15163E-01 rms(prec ) = 0.23217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7188 3.3239 2.6410 1.7973 1.0104 1.0104 1.1244 1.1244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3086.81789029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03608991 PAW double counting = 5918.79318876 -5857.34215907 entropy T*S EENTRO = 0.01539099 eigenvalues EBANDS = -569.34694851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01214968 eV energy without entropy = -91.02754067 energy(sigma->0) = -91.01728001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3490444E-02 (-0.2645226E-03) number of electron 50.0000085 magnetization augmentation part 2.0608423 magnetization Broyden mixing: rms(total) = 0.54445E-02 rms(broyden)= 0.54373E-02 rms(prec ) = 0.10182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7788 4.1573 2.5276 2.2219 1.1226 1.1226 0.9720 1.0534 1.0534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3088.49675163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06238955 PAW double counting = 5923.45253299 -5862.00675639 entropy T*S EENTRO = 0.01546695 eigenvalues EBANDS = -567.69270012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01564012 eV energy without entropy = -91.03110707 energy(sigma->0) = -91.02079577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2582369E-02 (-0.7095135E-04) number of electron 50.0000085 magnetization augmentation part 2.0599140 magnetization Broyden mixing: rms(total) = 0.59498E-02 rms(broyden)= 0.59487E-02 rms(prec ) = 0.84249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8637 5.2077 2.6268 2.3643 1.4805 1.1007 1.1007 0.9163 0.9882 0.9882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3089.37747426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08701819 PAW double counting = 5935.16788434 -5873.72364167 entropy T*S EENTRO = 0.01546083 eigenvalues EBANDS = -566.83764845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.01822249 eV energy without entropy = -91.03368332 energy(sigma->0) = -91.02337610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2578358E-02 (-0.2725260E-04) number of electron 50.0000085 magnetization augmentation part 2.0601218 magnetization Broyden mixing: rms(total) = 0.38960E-02 rms(broyden)= 0.38957E-02 rms(prec ) = 0.53745E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9878 6.3411 2.8088 2.4373 2.0659 0.9550 0.9550 1.0831 1.0831 1.0741 1.0741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3089.58791648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08442270 PAW double counting = 5932.31481544 -5870.87186139 entropy T*S EENTRO = 0.01545267 eigenvalues EBANDS = -566.62589232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02080085 eV energy without entropy = -91.03625352 energy(sigma->0) = -91.02595174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1334179E-02 (-0.5283285E-04) number of electron 50.0000085 magnetization augmentation part 2.0621848 magnetization Broyden mixing: rms(total) = 0.31294E-02 rms(broyden)= 0.31267E-02 rms(prec ) = 0.40532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0311 6.7166 3.2533 2.6008 1.9943 1.4519 1.1051 1.1051 1.1392 1.1392 0.9182 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3089.35522334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06415509 PAW double counting = 5923.62105730 -5862.17417295 entropy T*S EENTRO = 0.01542846 eigenvalues EBANDS = -566.84355812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02213503 eV energy without entropy = -91.03756349 energy(sigma->0) = -91.02727785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.5397867E-03 (-0.1480039E-04) number of electron 50.0000085 magnetization augmentation part 2.0614154 magnetization Broyden mixing: rms(total) = 0.10311E-02 rms(broyden)= 0.10297E-02 rms(prec ) = 0.13355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0368 7.1849 3.6191 2.6458 2.1497 1.8329 1.0937 1.0937 1.1113 1.1113 0.9200 0.9200 0.7589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3089.44558752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06959717 PAW double counting = 5927.81065238 -5866.36543684 entropy T*S EENTRO = 0.01543680 eigenvalues EBANDS = -566.75751533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02267482 eV energy without entropy = -91.03811161 energy(sigma->0) = -91.02782042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1609487E-03 (-0.3340215E-05) number of electron 50.0000085 magnetization augmentation part 2.0612832 magnetization Broyden mixing: rms(total) = 0.78219E-03 rms(broyden)= 0.78196E-03 rms(prec ) = 0.10160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0226 7.3752 3.9715 2.5667 2.3169 1.8910 1.0645 1.0645 1.1171 1.1171 0.9908 0.9908 0.9141 0.9141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3089.41301171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06817596 PAW double counting = 5928.07938222 -5866.63394741 entropy T*S EENTRO = 0.01543684 eigenvalues EBANDS = -566.78905019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02283577 eV energy without entropy = -91.03827261 energy(sigma->0) = -91.02798138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6877334E-04 (-0.1012847E-05) number of electron 50.0000085 magnetization augmentation part 2.0612542 magnetization Broyden mixing: rms(total) = 0.24172E-03 rms(broyden)= 0.24118E-03 rms(prec ) = 0.35321E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0560 7.6396 4.3799 2.6511 2.6511 1.6727 1.6727 1.1234 1.1234 1.1618 1.1618 0.8988 0.8988 0.9157 0.8331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3089.39383408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06735686 PAW double counting = 5927.98163949 -5866.53624237 entropy T*S EENTRO = 0.01543904 eigenvalues EBANDS = -566.80744201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02290454 eV energy without entropy = -91.03834358 energy(sigma->0) = -91.02805089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5090237E-04 (-0.9825737E-06) number of electron 50.0000085 magnetization augmentation part 2.0613144 magnetization Broyden mixing: rms(total) = 0.40952E-03 rms(broyden)= 0.40939E-03 rms(prec ) = 0.51270E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0117 7.7815 4.6150 2.6797 2.6797 1.7739 1.7739 1.0235 1.0235 1.1217 1.1217 0.9809 0.9809 0.9320 0.9320 0.7560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3089.37438756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06632619 PAW double counting = 5927.94049199 -5866.49501521 entropy T*S EENTRO = 0.01543774 eigenvalues EBANDS = -566.82598714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02295544 eV energy without entropy = -91.03839318 energy(sigma->0) = -91.02810136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.7894458E-05 (-0.1258877E-06) number of electron 50.0000085 magnetization augmentation part 2.0613144 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1122.01502734 -Hartree energ DENC = -3089.37832063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06658482 PAW double counting = 5928.15986077 -5866.71440630 entropy T*S EENTRO = 0.01543617 eigenvalues EBANDS = -566.82229670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02296334 eV energy without entropy = -91.03839951 energy(sigma->0) = -91.02810873 -------------------------------------------------------------------------------------------------------- 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 -79.6870 2 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0.0000 band No. band energies occupation 1 -24.3503 2.00000 2 -23.8183 2.00000 3 -23.7932 2.00000 4 -23.2412 2.00000 5 -14.2941 2.00000 6 -13.0768 2.00000 7 -13.0156 2.00000 8 -11.0533 2.00000 9 -10.4697 2.00000 10 -9.9416 2.00000 11 -9.5932 2.00000 12 -9.2830 2.00000 13 -9.1537 2.00000 14 -8.9468 2.00000 15 -8.5413 2.00000 16 -8.4805 2.00000 17 -8.0298 2.00000 18 -7.6335 2.00000 19 -7.5944 2.00000 20 -7.1444 2.00000 21 -6.9461 2.00000 22 -6.7157 2.00000 23 -6.2059 2.00464 24 -6.1819 2.00745 25 -5.9075 2.00164 26 0.2753 0.00000 27 0.3910 0.00000 28 0.4941 0.00000 29 0.6537 0.00000 30 0.7956 0.00000 31 0.9704 0.00000 32 1.3887 0.00000 33 1.5406 0.00000 34 1.5998 0.00000 35 1.7318 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3503 2.00000 2 -23.8183 2.00000 3 -23.7933 2.00000 4 -23.2411 2.00000 5 -14.2932 2.00000 6 -13.0794 2.00000 7 -13.0156 2.00000 8 -11.0505 2.00000 9 -10.4510 2.00000 10 -9.9582 2.00000 11 -9.6066 2.00000 12 -9.3052 2.00000 13 -9.1515 2.00000 14 -8.9442 2.00000 15 -8.5092 2.00000 16 -8.4623 2.00000 17 -8.0524 2.00000 18 -7.6200 2.00000 19 -7.5940 2.00000 20 -7.1483 2.00000 21 -6.9398 2.00000 22 -6.7305 2.00000 23 -6.2190 2.00353 24 -6.1830 2.00729 25 -5.8956 1.97284 26 0.2324 0.00000 27 0.4336 0.00000 28 0.5060 0.00000 29 0.6431 0.00000 30 0.9048 0.00000 31 1.1784 0.00000 32 1.2697 0.00000 33 1.5174 0.00000 34 1.5540 0.00000 35 1.7163 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3503 2.00000 2 -23.8184 2.00000 3 -23.7933 2.00000 4 -23.2411 2.00000 5 -14.2941 2.00000 6 -13.0767 2.00000 7 -13.0155 2.00000 8 -11.0533 2.00000 9 -10.4706 2.00000 10 -9.9418 2.00000 11 -9.5926 2.00000 12 -9.2829 2.00000 13 -9.1535 2.00000 14 -8.9472 2.00000 15 -8.5418 2.00000 16 -8.4788 2.00000 17 -8.0307 2.00000 18 -7.6333 2.00000 19 -7.5944 2.00000 20 -7.1446 2.00000 21 -6.9441 2.00000 22 -6.7155 2.00000 23 -6.2067 2.00456 24 -6.1863 2.00684 25 -5.9032 1.99194 26 0.2539 0.00000 27 0.4193 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0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1225403 0.0926383 -3.6001473 -1.7000546 -0.0683190 0.3498485 in kB -3.4006860 0.1484230 -5.7680745 -2.7237890 -0.1094592 0.5605193 external PRESSURE = -3.0067791 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.125E-03 -.164E-03 -.398E+02 -.330E+02 -.191E+02 0.420E+02 0.345E+02 0.209E+02 -.214E+01 -.152E+01 -.176E+01 0.107E-03 0.885E-04 0.366E-04 0.291E+02 -.183E+02 -.256E+01 -.319E+02 0.159E+02 0.577E+01 0.269E+01 0.283E+01 -.329E+01 -.446E-04 0.228E-03 0.215E-04 ----------------------------------------------------------------------------------------------- -.342E+01 -.126E+02 -.138E+02 -.107E-13 0.178E-14 -.107E-12 0.342E+01 0.126E+02 0.138E+02 0.201E-02 -.536E-03 0.412E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70276 2.20927 4.88056 0.050593 -0.032765 -0.018140 5.52308 4.64029 4.03295 0.281465 -0.204197 -0.070639 3.28566 3.53661 6.77797 0.011215 0.088107 0.020763 3.69356 5.87569 5.47932 0.022345 -0.075293 0.054568 3.31646 2.24024 5.76414 0.019263 0.002978 -0.050363 5.99213 3.12819 4.44173 0.092313 -0.031501 0.023238 2.99200 5.15886 6.78196 -0.036322 -0.020937 0.061507 5.03740 6.10832 4.54431 -0.082686 -0.048795 0.032399 3.26570 1.02031 6.59712 0.006060 -0.099593 0.060810 2.17307 2.32275 4.82072 -0.088199 -0.009889 -0.052209 6.61342 2.56369 3.21805 0.006548 -0.173155 0.089435 6.92585 3.23226 5.60056 0.056076 -0.099199 -0.036574 1.52192 5.39979 6.69644 0.084104 0.004131 -0.047081 3.54987 5.69878 8.05755 0.018324 -0.018439 -0.132196 3.51715 8.18058 4.23845 -0.255780 0.313451 0.032873 4.81658 6.83427 3.27318 -0.158617 0.038749 0.075170 6.04966 6.81160 5.37743 0.080458 -0.049616 0.037961 3.12458 7.76369 4.72815 -0.107160 0.415965 -0.081523 ----------------------------------------------------------------------------------- total drift: -0.001000 0.004380 -0.001092 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0229633359 eV energy without entropy= -91.0383995089 energy(sigma->0) = -91.02810873 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.214 2 1.237 2.984 0.005 4.227 3 1.238 2.968 0.005 4.211 4 1.235 2.977 0.005 4.216 5 0.674 0.960 0.306 1.940 6 0.673 0.962 0.310 1.945 7 0.671 0.952 0.303 1.926 8 0.675 0.959 0.309 1.942 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.159 0.001 0.000 0.161 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 152.472 User time (sec): 151.700 System time (sec): 0.772 Elapsed time (sec): 152.633 Maximum memory used (kb): 889428. Average memory used (kb): N/A Minor page faults: 131069 Major page faults: 0 Voluntary context switches: 2559