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 01:53:26 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 0.228 0.491- 6 1.64 5 1.64 2 0.557 0.473 0.416- 8 1.62 6 1.63 3 0.323 0.353 0.676- 5 1.64 7 1.65 4 0.353 0.578 0.527- 7 1.65 8 1.70 5 0.330 0.224 0.575- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.600 0.319 0.449- 11 1.47 12 1.49 2 1.63 1 1.64 7 0.294 0.515 0.669- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.496 0.620 0.445- 17 1.49 16 1.51 2 1.62 4 1.70 9 0.328 0.100 0.657- 5 1.48 10 0.214 0.227 0.482- 5 1.49 11 0.653 0.264 0.324- 6 1.47 12 0.698 0.322 0.561- 6 1.49 13 0.147 0.538 0.672- 7 1.48 14 0.362 0.578 0.785- 7 1.49 15 0.378 0.803 0.464- 16 0.489 0.681 0.307- 8 1.51 17 0.590 0.699 0.530- 8 1.49 18 0.329 0.753 0.501- 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) 0.470257500 0.228105740 0.490857390 0.557277330 0.472820430 0.415726130 0.322727250 0.353308470 0.675650760 0.352589720 0.577657340 0.527139220 0.330046120 0.223666590 0.575433780 0.599649460 0.319474230 0.449334120 0.293665650 0.515450290 0.668504830 0.495896500 0.619823890 0.445233690 0.328292090 0.099512940 0.656542920 0.214305100 0.226723410 0.481922090 0.653312380 0.263589500 0.324257820 0.698327530 0.321556510 0.560788220 0.146872990 0.537573740 0.672040490 0.361675400 0.577599890 0.785346130 0.377596690 0.802948100 0.464124030 0.488963040 0.680579960 0.306954350 0.589568780 0.699228160 0.530426320 0.329062570 0.752898750 0.500775680 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) 0.47025750 0.22810574 0.49085739 0.55727733 0.47282043 0.41572613 0.32272725 0.35330847 0.67565076 0.35258972 0.57765734 0.52713922 0.33004612 0.22366659 0.57543378 0.59964946 0.31947423 0.44933412 0.29366565 0.51545029 0.66850483 0.49589650 0.61982389 0.44523369 0.32829209 0.09951294 0.65654292 0.21430510 0.22672341 0.48192209 0.65331238 0.26358950 0.32425782 0.69832753 0.32155651 0.56078822 0.14687299 0.53757374 0.67204049 0.36167540 0.57759989 0.78534613 0.37759669 0.80294810 0.46412403 0.48896304 0.68057996 0.30695435 0.58956878 0.69922816 0.53042632 0.32906257 0.75289875 0.50077568 position of ions in cartesian coordinates (Angst): 4.70257500 2.28105740 4.90857390 5.57277330 4.72820430 4.15726130 3.22727250 3.53308470 6.75650760 3.52589720 5.77657340 5.27139220 3.30046120 2.23666590 5.75433780 5.99649460 3.19474230 4.49334120 2.93665650 5.15450290 6.68504830 4.95896500 6.19823890 4.45233690 3.28292090 0.99512940 6.56542920 2.14305100 2.26723410 4.81922090 6.53312380 2.63589500 3.24257820 6.98327530 3.21556510 5.60788220 1.46872990 5.37573740 6.72040490 3.61675400 5.77599890 7.85346130 3.77596690 8.02948100 4.64124030 4.88963040 6.80579960 3.06954350 5.89568780 6.99228160 5.30426320 3.29062570 7.52898750 5.00775680 -------------------------------------------------------------------------------------------------------- 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 1350 Maximum index for augmentation-charges 4060 (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) : 0.3760793E+03 (-0.1431403E+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 = 1158.74628183 -Hartree energ DENC = -2948.06072799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62959004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00050929 eigenvalues EBANDS = -267.96118313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.07928803 eV energy without entropy = 376.07877874 energy(sigma->0) = 376.07911827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3723276E+03 (-0.3604201E+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 = 1158.74628183 -Hartree energ DENC = -2948.06072799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62959004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00809177 eigenvalues EBANDS = -640.29634030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.75171333 eV energy without entropy = 3.74362157 energy(sigma->0) = 3.74901608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9930478E+02 (-0.9897802E+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 = 1158.74628183 -Hartree energ DENC = -2948.06072799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62959004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01682041 eigenvalues EBANDS = -739.60985040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55306812 eV energy without entropy = -95.56988853 energy(sigma->0) = -95.55867492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4775058E+01 (-0.4762740E+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 = 1158.74628183 -Hartree energ DENC = -2948.06072799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62959004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02273804 eigenvalues EBANDS = -744.39082578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32812587 eV energy without entropy = -100.35086391 energy(sigma->0) = -100.33570521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9782560E-01 (-0.9777699E-01) number of electron 50.0000029 magnetization augmentation part 2.7005228 magnetization Broyden mixing: rms(total) = 0.22670E+01 rms(broyden)= 0.22661E+01 rms(prec ) = 0.27677E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -2948.06072799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62959004 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02230460 eigenvalues EBANDS = -744.48821793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42595147 eV energy without entropy = -100.44825606 energy(sigma->0) = -100.43338633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 692 total energy-change (2. order) : 0.8606185E+01 (-0.3067144E+01) number of electron 50.0000026 magnetization augmentation part 2.1388923 magnetization Broyden mixing: rms(total) = 0.11820E+01 rms(broyden)= 0.11816E+01 rms(prec ) = 0.13129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 1.1962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3050.64693655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.34498773 PAW double counting = 3157.53802112 -3095.93009509 entropy T*S EENTRO = 0.03317624 eigenvalues EBANDS = -638.54035287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81976639 eV energy without entropy = -91.85294263 energy(sigma->0) = -91.83082514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8274388E+00 (-0.1742723E+00) number of electron 50.0000026 magnetization augmentation part 2.0469324 magnetization Broyden mixing: rms(total) = 0.48006E+00 rms(broyden)= 0.47999E+00 rms(prec ) = 0.58437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.1257 1.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3078.49999684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.50011389 PAW double counting = 4879.98911755 -4818.51728663 entropy T*S EENTRO = 0.03171088 eigenvalues EBANDS = -611.87741945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.99232758 eV energy without entropy = -91.02403846 energy(sigma->0) = -91.00289788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3778425E+00 (-0.4967128E-01) number of electron 50.0000026 magnetization augmentation part 2.0657304 magnetization Broyden mixing: rms(total) = 0.16794E+00 rms(broyden)= 0.16793E+00 rms(prec ) = 0.22923E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 2.2000 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3094.29806478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.73309503 PAW double counting = 5624.67186784 -5563.20388702 entropy T*S EENTRO = 0.02728202 eigenvalues EBANDS = -596.92621122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61448510 eV energy without entropy = -90.64176713 energy(sigma->0) = -90.62357911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.9115863E-01 (-0.1396616E-01) number of electron 50.0000026 magnetization augmentation part 2.0693722 magnetization Broyden mixing: rms(total) = 0.41881E-01 rms(broyden)= 0.41859E-01 rms(prec ) = 0.86523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 2.3574 1.1062 1.1062 1.5464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3110.61831217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74085167 PAW double counting = 5940.27010217 -5878.85221421 entropy T*S EENTRO = 0.02555420 eigenvalues EBANDS = -581.47074117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52332647 eV energy without entropy = -90.54888067 energy(sigma->0) = -90.53184454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.9108369E-02 (-0.3698289E-02) number of electron 50.0000026 magnetization augmentation part 2.0601972 magnetization Broyden mixing: rms(total) = 0.29140E-01 rms(broyden)= 0.29127E-01 rms(prec ) = 0.54804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6437 2.4549 2.4549 0.9605 1.1741 1.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3119.64043716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08960498 PAW double counting = 5949.51066503 -5888.10533669 entropy T*S EENTRO = 0.02738621 eigenvalues EBANDS = -572.77753350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51421810 eV energy without entropy = -90.54160432 energy(sigma->0) = -90.52334684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4048730E-02 (-0.1206513E-02) number of electron 50.0000026 magnetization augmentation part 2.0662796 magnetization Broyden mixing: rms(total) = 0.16611E-01 rms(broyden)= 0.16598E-01 rms(prec ) = 0.32445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5281 2.5425 2.2357 1.0497 1.0497 1.1455 1.1455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3122.39313311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06749585 PAW double counting = 5876.98684026 -5815.53853239 entropy T*S EENTRO = 0.02870844 eigenvalues EBANDS = -570.05107891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51826683 eV energy without entropy = -90.54697528 energy(sigma->0) = -90.52783631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.1362057E-02 (-0.2060922E-03) number of electron 50.0000026 magnetization augmentation part 2.0639778 magnetization Broyden mixing: rms(total) = 0.10471E-01 rms(broyden)= 0.10469E-01 rms(prec ) = 0.23726E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5911 2.6901 2.6901 0.9519 1.2643 1.2643 1.1384 1.1384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3124.25425468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13866225 PAW double counting = 5894.93992529 -5833.49667737 entropy T*S EENTRO = 0.02834717 eigenvalues EBANDS = -568.25706457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51962889 eV energy without entropy = -90.54797606 energy(sigma->0) = -90.52907795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.4403772E-02 (-0.3000064E-03) number of electron 50.0000026 magnetization augmentation part 2.0655278 magnetization Broyden mixing: rms(total) = 0.90376E-02 rms(broyden)= 0.90329E-02 rms(prec ) = 0.15484E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6071 3.3646 2.5006 1.9163 1.1020 1.1020 0.9049 0.9834 0.9834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3125.92240368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13700217 PAW double counting = 5878.51885806 -5817.06133381 entropy T*S EENTRO = 0.02819840 eigenvalues EBANDS = -566.60578682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52403266 eV energy without entropy = -90.55223107 energy(sigma->0) = -90.53343213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1855821E-02 (-0.3995608E-04) number of electron 50.0000026 magnetization augmentation part 2.0648717 magnetization Broyden mixing: rms(total) = 0.61285E-02 rms(broyden)= 0.61280E-02 rms(prec ) = 0.10458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7300 4.3154 2.5594 2.1868 0.9275 1.0221 1.1572 1.1572 1.1222 1.1222 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3126.99410895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16332495 PAW double counting = 5886.17999476 -5824.72411225 entropy T*S EENTRO = 0.02853698 eigenvalues EBANDS = -565.56095700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52588848 eV energy without entropy = -90.55442547 energy(sigma->0) = -90.53540081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3358449E-02 (-0.1477177E-03) number of electron 50.0000026 magnetization augmentation part 2.0628754 magnetization Broyden mixing: rms(total) = 0.45640E-02 rms(broyden)= 0.45566E-02 rms(prec ) = 0.68129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7611 5.2464 2.6870 2.1964 1.0555 1.0555 1.2882 0.9463 0.9463 1.0947 1.0947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.82548246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17693313 PAW double counting = 5891.44042709 -5829.98932262 entropy T*S EENTRO = 0.02904330 eigenvalues EBANDS = -564.74227839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52924693 eV energy without entropy = -90.55829023 energy(sigma->0) = -90.53892803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1280051E-02 (-0.2081394E-04) number of electron 50.0000026 magnetization augmentation part 2.0634516 magnetization Broyden mixing: rms(total) = 0.30421E-02 rms(broyden)= 0.30420E-02 rms(prec ) = 0.44877E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8172 5.9603 2.7533 2.4455 1.6618 1.0689 1.0689 1.0559 1.0559 0.8817 1.0183 1.0183 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.77266198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16683037 PAW double counting = 5888.97123319 -5827.51851512 entropy T*S EENTRO = 0.02890475 eigenvalues EBANDS = -564.78775122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53052698 eV energy without entropy = -90.55943174 energy(sigma->0) = -90.54016190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.1113684E-02 (-0.2950212E-04) number of electron 50.0000026 magnetization augmentation part 2.0637693 magnetization Broyden mixing: rms(total) = 0.18526E-02 rms(broyden)= 0.18496E-02 rms(prec ) = 0.27001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8238 6.3835 2.9167 2.3991 1.8130 1.0377 1.0377 1.1194 1.1194 0.9909 0.9909 1.0386 1.0386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.83404276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16648161 PAW double counting = 5890.01084900 -5828.55873136 entropy T*S EENTRO = 0.02872552 eigenvalues EBANDS = -564.72635570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53164067 eV energy without entropy = -90.56036619 energy(sigma->0) = -90.54121584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.4868097E-03 (-0.6406651E-05) number of electron 50.0000026 magnetization augmentation part 2.0638553 magnetization Broyden mixing: rms(total) = 0.11754E-02 rms(broyden)= 0.11745E-02 rms(prec ) = 0.17317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8781 7.1733 3.2991 2.5096 2.1447 1.0445 1.0445 1.1610 1.1610 1.0231 1.0231 1.0621 0.8846 0.8846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.77109846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16216884 PAW double counting = 5888.26404181 -5826.81159974 entropy T*S EENTRO = 0.02875960 eigenvalues EBANDS = -564.78583255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53212748 eV energy without entropy = -90.56088708 energy(sigma->0) = -90.54171401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2565647E-03 (-0.3884013E-05) number of electron 50.0000026 magnetization augmentation part 2.0640346 magnetization Broyden mixing: rms(total) = 0.81584E-03 rms(broyden)= 0.81494E-03 rms(prec ) = 0.11177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8938 7.3958 3.7855 2.6006 2.2436 1.5378 1.1064 1.1064 0.9088 0.9406 0.9406 1.0500 1.0500 0.9236 0.9236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.74519706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16015385 PAW double counting = 5887.76245566 -5826.30978018 entropy T*S EENTRO = 0.02880588 eigenvalues EBANDS = -564.81025521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53238404 eV energy without entropy = -90.56118992 energy(sigma->0) = -90.54198600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1262845E-03 (-0.1443276E-05) number of electron 50.0000026 magnetization augmentation part 2.0639697 magnetization Broyden mixing: rms(total) = 0.46395E-03 rms(broyden)= 0.46355E-03 rms(prec ) = 0.61783E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9263 7.6206 4.1949 2.6941 2.4459 1.8195 0.9981 0.9981 1.0521 1.0521 1.1086 1.1086 1.0094 1.0094 0.8912 0.8912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.75350884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16084688 PAW double counting = 5888.08068614 -5826.62841452 entropy T*S EENTRO = 0.02881795 eigenvalues EBANDS = -564.80237098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53251033 eV energy without entropy = -90.56132828 energy(sigma->0) = -90.54211631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.6249698E-04 (-0.1097570E-05) number of electron 50.0000026 magnetization augmentation part 2.0638634 magnetization Broyden mixing: rms(total) = 0.27913E-03 rms(broyden)= 0.27875E-03 rms(prec ) = 0.36827E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9150 7.6960 4.4477 2.6040 2.5360 1.8832 0.9674 0.9674 1.0761 1.0761 1.3156 1.1333 1.1333 1.0195 0.8959 0.9439 0.9439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.74840726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16094422 PAW double counting = 5888.40109285 -5826.94886032 entropy T*S EENTRO = 0.02878343 eigenvalues EBANDS = -564.80755876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53257282 eV energy without entropy = -90.56135625 energy(sigma->0) = -90.54216730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.1892917E-04 (-0.4755435E-06) number of electron 50.0000026 magnetization augmentation part 2.0639056 magnetization Broyden mixing: rms(total) = 0.40466E-03 rms(broyden)= 0.40458E-03 rms(prec ) = 0.50637E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9174 7.7813 4.7884 2.6391 2.5888 2.1426 1.6341 0.9745 0.9745 1.1080 1.1080 1.1110 1.1110 1.0351 1.0063 1.0063 0.8796 0.7068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.74087101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16060238 PAW double counting = 5888.38624005 -5826.93380592 entropy T*S EENTRO = 0.02877223 eigenvalues EBANDS = -564.81496251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53259175 eV energy without entropy = -90.56136398 energy(sigma->0) = -90.54218250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.9294816E-05 (-0.1304803E-06) number of electron 50.0000026 magnetization augmentation part 2.0639056 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1158.74628183 -Hartree energ DENC = -3127.74368512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16075166 PAW double counting = 5888.37020648 -5826.91778124 entropy T*S EENTRO = 0.02878158 eigenvalues EBANDS = -564.81230743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53260105 eV energy without entropy = -90.56138263 energy(sigma->0) = -90.54219491 -------------------------------------------------------------------------------------------------------- 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 -79.7080 2 -79.6143 3 -79.5772 4 -79.5048 5 -93.0695 6 -93.0579 7 -93.0689 8 -93.3360 9 -39.6784 10 -39.6402 11 -39.6794 12 -39.7331 13 -39.5993 14 -39.6282 15 -40.4352 16 -39.7461 17 -39.8269 18 -40.9077 E-fermi : -5.7671 XC(G=0): -2.5583 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2983 2.00000 2 -23.7770 2.00000 3 -23.6707 2.00000 4 -23.1066 2.00000 5 -14.3052 2.00000 6 -13.0870 2.00000 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-.142E+01 0.174E+02 0.126E+02 0.186E-02 -.530E-03 0.845E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70258 2.28106 4.90857 0.021326 -0.160348 -0.050396 5.57277 4.72820 4.15726 0.670045 -0.443029 -0.216610 3.22727 3.53308 6.75651 -0.047118 0.067669 0.185181 3.52590 5.77657 5.27139 0.413334 -0.326270 0.002457 3.30046 2.23667 5.75434 -0.088760 -0.013410 0.065295 5.99649 3.19474 4.49334 0.005316 0.024612 -0.073853 2.93666 5.15450 6.68505 0.132756 -0.117769 -0.211220 4.95897 6.19824 4.45234 -0.678992 -0.280192 0.234979 3.28292 0.99513 6.56543 0.029062 -0.016762 0.064168 2.14305 2.26723 4.81922 0.015729 -0.004716 -0.099648 6.53312 2.63590 3.24258 0.193533 -0.200080 -0.140566 6.98328 3.21557 5.60788 0.036919 -0.087549 0.041860 1.46873 5.37574 6.72040 -0.006509 0.069243 -0.068292 3.61675 5.77600 7.85346 0.019126 0.017564 -0.025061 3.77597 8.02948 4.64124 -0.668638 0.370806 0.289647 4.88963 6.80580 3.06954 -0.403609 -0.082188 0.511329 5.89569 6.99228 5.30426 -0.193347 -0.051451 0.058062 3.29063 7.52899 5.00776 0.549826 1.233870 -0.567331 ----------------------------------------------------------------------------------- total drift: 0.006940 -0.008615 -0.001211 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5326010477 eV energy without entropy= -90.5613826252 energy(sigma->0) = -90.54219491 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.978 0.005 4.219 2 1.234 2.999 0.005 4.237 3 1.238 2.972 0.005 4.215 4 1.237 2.961 0.005 4.203 5 0.673 0.964 0.310 1.947 6 0.673 0.969 0.319 1.961 7 0.672 0.954 0.301 1.927 8 0.670 0.928 0.294 1.891 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.155 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.148 0.001 0.000 0.149 17 0.151 0.001 0.000 0.151 18 0.146 0.002 0.000 0.148 -------------------------------------------------- tot 9.15 15.73 1.24 26.13 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): 161.189 User time (sec): 159.893 System time (sec): 1.296 Elapsed time (sec): 161.573 Maximum memory used (kb): 883128. Average memory used (kb): N/A Minor page faults: 180450 Major page faults: 0 Voluntary context switches: 5549