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 01:36:35 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.238 0.479- 5 1.64 6 1.65 2 0.539 0.477 0.374- 6 1.64 8 1.65 3 0.330 0.374 0.667- 5 1.64 7 1.64 4 0.277 0.632 0.599- 18 0.97 7 1.65 5 0.329 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.594 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.264 0.516 0.716- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.533 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.326 0.120 0.652- 5 1.49 10 0.213 0.248 0.475- 5 1.49 11 0.662 0.261 0.322- 6 1.48 12 0.684 0.357 0.548- 6 1.49 13 0.118 0.496 0.738- 7 1.48 14 0.336 0.558 0.840- 7 1.49 15 0.394 0.687 0.351- 8 1.49 16 0.623 0.695 0.271- 8 1.49 17 0.579 0.692 0.510- 8 1.50 18 0.340 0.705 0.612- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467631560 0.238372990 0.479372150 0.539214290 0.476606000 0.374185850 0.329793730 0.373756290 0.667042580 0.276893600 0.631959080 0.599421710 0.329479480 0.242723150 0.568081820 0.593501920 0.333154270 0.432061180 0.263675470 0.516057080 0.716211180 0.533306810 0.641063140 0.376274460 0.326018500 0.119885800 0.651807050 0.213212620 0.248047500 0.475120370 0.662251770 0.261146240 0.321909590 0.684366720 0.356540720 0.548382380 0.118293010 0.496065240 0.737733650 0.335865600 0.557918610 0.839655620 0.394392750 0.687287180 0.351220970 0.623426630 0.694800580 0.270527840 0.578871220 0.692031820 0.509607160 0.339890420 0.705102290 0.612442450 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) 0.46763156 0.23837299 0.47937215 0.53921429 0.47660600 0.37418585 0.32979373 0.37375629 0.66704258 0.27689360 0.63195908 0.59942171 0.32947948 0.24272315 0.56808182 0.59350192 0.33315427 0.43206118 0.26367547 0.51605708 0.71621118 0.53330681 0.64106314 0.37627446 0.32601850 0.11988580 0.65180705 0.21321262 0.24804750 0.47512037 0.66225177 0.26114624 0.32190959 0.68436672 0.35654072 0.54838238 0.11829301 0.49606524 0.73773365 0.33586560 0.55791861 0.83965562 0.39439275 0.68728718 0.35122097 0.62342663 0.69480058 0.27052784 0.57887122 0.69203182 0.50960716 0.33989042 0.70510229 0.61244245 position of ions in cartesian coordinates (Angst): 4.67631560 2.38372990 4.79372150 5.39214290 4.76606000 3.74185850 3.29793730 3.73756290 6.67042580 2.76893600 6.31959080 5.99421710 3.29479480 2.42723150 5.68081820 5.93501920 3.33154270 4.32061180 2.63675470 5.16057080 7.16211180 5.33306810 6.41063140 3.76274460 3.26018500 1.19885800 6.51807050 2.13212620 2.48047500 4.75120370 6.62251770 2.61146240 3.21909590 6.84366720 3.56540720 5.48382380 1.18293010 4.96065240 7.37733650 3.35865600 5.57918610 8.39655620 3.94392750 6.87287180 3.51220970 6.23426630 6.94800580 2.70527840 5.78871220 6.92031820 5.09607160 3.39890420 7.05102290 6.12442450 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4057 (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) : 0.3677373E+03 (-0.1429482E+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 = 899.24762426 -Hartree energ DENC = -2693.75782343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89075954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00094344 eigenvalues EBANDS = -270.36713974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.73729518 eV energy without entropy = 367.73823862 energy(sigma->0) = 367.73760966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3631345E+03 (-0.3484661E+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 = 899.24762426 -Hartree energ DENC = -2693.75782343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89075954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00400875 eigenvalues EBANDS = -633.50656350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.60282361 eV energy without entropy = 4.59881486 energy(sigma->0) = 4.60148736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1000937E+03 (-0.9976003E+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 = 899.24762426 -Hartree energ DENC = -2693.75782343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89075954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01845125 eigenvalues EBANDS = -733.61474407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49091446 eV energy without entropy = -95.50936571 energy(sigma->0) = -95.49706487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4683352E+01 (-0.4672099E+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 = 899.24762426 -Hartree energ DENC = -2693.75782343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89075954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02467086 eigenvalues EBANDS = -738.30431573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17426651 eV energy without entropy = -100.19893737 energy(sigma->0) = -100.18249013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9253060E-01 (-0.9248952E-01) number of electron 50.0000049 magnetization augmentation part 2.6701399 magnetization Broyden mixing: rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01 rms(prec ) = 0.27314E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2693.75782343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89075954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02422910 eigenvalues EBANDS = -738.39640457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26679711 eV energy without entropy = -100.29102621 energy(sigma->0) = -100.27487348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8597588E+01 (-0.3085102E+01) number of electron 50.0000041 magnetization augmentation part 2.1089974 magnetization Broyden mixing: rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01 rms(prec ) = 0.13031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1689 1.1689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2796.65570239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63219686 PAW double counting = 3104.79302828 -3043.20432482 entropy T*S EENTRO = 0.02050997 eigenvalues EBANDS = -632.13769230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66920894 eV energy without entropy = -91.68971891 energy(sigma->0) = -91.67604560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8223388E+00 (-0.1820995E+00) number of electron 50.0000040 magnetization augmentation part 2.0214966 magnetization Broyden mixing: rms(total) = 0.48332E+00 rms(broyden)= 0.48325E+00 rms(prec ) = 0.59062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 1.1396 1.3829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2822.93746897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72069965 PAW double counting = 4732.70632366 -4671.23194872 entropy T*S EENTRO = 0.01911413 eigenvalues EBANDS = -607.00636535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84687014 eV energy without entropy = -90.86598427 energy(sigma->0) = -90.85324152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3854875E+00 (-0.5614841E-01) number of electron 50.0000040 magnetization augmentation part 2.0447120 magnetization Broyden mixing: rms(total) = 0.16833E+00 rms(broyden)= 0.16831E+00 rms(prec ) = 0.23031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2033 1.1008 1.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2838.01206590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95628035 PAW double counting = 5442.70538112 -5381.23291026 entropy T*S EENTRO = 0.01823748 eigenvalues EBANDS = -592.77908084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46138260 eV energy without entropy = -90.47962008 energy(sigma->0) = -90.46746176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8881016E-01 (-0.1380230E-01) number of electron 50.0000040 magnetization augmentation part 2.0481701 magnetization Broyden mixing: rms(total) = 0.43375E-01 rms(broyden)= 0.43352E-01 rms(prec ) = 0.86970E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 2.3697 1.1085 1.1085 1.4687 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2854.22835019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99236226 PAW double counting = 5750.92311907 -5689.50673717 entropy T*S EENTRO = 0.01797858 eigenvalues EBANDS = -577.45372044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37257244 eV energy without entropy = -90.39055102 energy(sigma->0) = -90.37856530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6238571E-02 (-0.4808357E-02) number of electron 50.0000040 magnetization augmentation part 2.0370708 magnetization Broyden mixing: rms(total) = 0.32505E-01 rms(broyden)= 0.32491E-01 rms(prec ) = 0.55226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 2.2722 2.2722 0.9064 1.1148 1.1148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2863.16452174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36454078 PAW double counting = 5786.14388962 -5724.74174486 entropy T*S EENTRO = 0.01744326 eigenvalues EBANDS = -568.86871639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36633387 eV energy without entropy = -90.38377713 energy(sigma->0) = -90.37214829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3582949E-02 (-0.7253500E-03) number of electron 50.0000040 magnetization augmentation part 2.0391903 magnetization Broyden mixing: rms(total) = 0.15005E-01 rms(broyden)= 0.15004E-01 rms(prec ) = 0.33775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5456 2.6936 1.9404 1.0719 1.1126 1.2275 1.2275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2864.26086609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31911478 PAW double counting = 5734.39712747 -5672.96268365 entropy T*S EENTRO = 0.01738764 eigenvalues EBANDS = -567.76277242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36991682 eV energy without entropy = -90.38730446 energy(sigma->0) = -90.37571270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3358635E-02 (-0.7441707E-03) number of electron 50.0000040 magnetization augmentation part 2.0436628 magnetization Broyden mixing: rms(total) = 0.13186E-01 rms(broyden)= 0.13175E-01 rms(prec ) = 0.23728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 2.6464 2.6464 0.9580 1.1421 1.1421 1.0911 1.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2866.70811812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38851168 PAW double counting = 5731.81424522 -5670.36585375 entropy T*S EENTRO = 0.01742976 eigenvalues EBANDS = -565.40226569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37327545 eV energy without entropy = -90.39070521 energy(sigma->0) = -90.37908537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2819255E-02 (-0.1555362E-03) number of electron 50.0000040 magnetization augmentation part 2.0427541 magnetization Broyden mixing: rms(total) = 0.82049E-02 rms(broyden)= 0.82038E-02 rms(prec ) = 0.15344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6642 3.3964 2.4984 2.1532 0.9340 1.0906 1.0906 1.0751 1.0751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2867.55466055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36868758 PAW double counting = 5710.24045563 -5648.78799125 entropy T*S EENTRO = 0.01726567 eigenvalues EBANDS = -564.54262723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37609471 eV energy without entropy = -90.39336038 energy(sigma->0) = -90.38184993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3005602E-02 (-0.1353830E-03) number of electron 50.0000040 magnetization augmentation part 2.0412726 magnetization Broyden mixing: rms(total) = 0.56994E-02 rms(broyden)= 0.56965E-02 rms(prec ) = 0.92342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 4.3919 2.4249 2.4249 1.1387 1.1387 1.0639 0.8910 0.9961 0.9961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.08752493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40980253 PAW double counting = 5723.52254455 -5662.07114535 entropy T*S EENTRO = 0.01714453 eigenvalues EBANDS = -563.05269709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37910031 eV energy without entropy = -90.39624484 energy(sigma->0) = -90.38481515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2342705E-02 (-0.4022701E-04) number of electron 50.0000040 magnetization augmentation part 2.0402833 magnetization Broyden mixing: rms(total) = 0.43265E-02 rms(broyden)= 0.43252E-02 rms(prec ) = 0.64429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7792 5.2134 2.6757 2.2898 1.4818 1.0587 1.0587 1.0827 1.0827 0.9244 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.61795524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42273852 PAW double counting = 5728.10601027 -5666.65767144 entropy T*S EENTRO = 0.01715594 eigenvalues EBANDS = -562.53449652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38144301 eV energy without entropy = -90.39859895 energy(sigma->0) = -90.38716166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1386167E-02 (-0.6065206E-04) number of electron 50.0000040 magnetization augmentation part 2.0420581 magnetization Broyden mixing: rms(total) = 0.30689E-02 rms(broyden)= 0.30653E-02 rms(prec ) = 0.43955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8898 5.9267 3.0024 2.6555 1.8299 1.0303 1.0303 1.1479 1.1479 1.2076 0.9231 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.52782238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40696357 PAW double counting = 5722.04117700 -5660.58857900 entropy T*S EENTRO = 0.01717466 eigenvalues EBANDS = -562.61451849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38282918 eV energy without entropy = -90.40000384 energy(sigma->0) = -90.38855407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.8874162E-03 (-0.1495972E-04) number of electron 50.0000040 magnetization augmentation part 2.0421352 magnetization Broyden mixing: rms(total) = 0.20320E-02 rms(broyden)= 0.20316E-02 rms(prec ) = 0.25937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 6.4610 3.1049 2.5123 2.1140 1.0307 1.0307 1.1264 1.1264 1.1737 0.8949 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.60689477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40730686 PAW double counting = 5724.41464847 -5662.96237822 entropy T*S EENTRO = 0.01713285 eigenvalues EBANDS = -562.53630725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38371660 eV energy without entropy = -90.40084945 energy(sigma->0) = -90.38942755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1652251E-03 (-0.5334255E-05) number of electron 50.0000040 magnetization augmentation part 2.0418863 magnetization Broyden mixing: rms(total) = 0.98261E-03 rms(broyden)= 0.98186E-03 rms(prec ) = 0.13354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8973 6.7189 3.3112 2.3878 2.3878 1.4949 1.0439 1.0439 1.1646 1.1646 1.0748 1.0748 0.8989 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.57793457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40551355 PAW double counting = 5724.40632043 -5662.95406953 entropy T*S EENTRO = 0.01712977 eigenvalues EBANDS = -562.56361692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38388182 eV energy without entropy = -90.40101160 energy(sigma->0) = -90.38959175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.1769810E-03 (-0.2772679E-05) number of electron 50.0000040 magnetization augmentation part 2.0415977 magnetization Broyden mixing: rms(total) = 0.32069E-03 rms(broyden)= 0.31979E-03 rms(prec ) = 0.52566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9433 7.3554 4.0575 2.6412 2.3141 1.7027 1.0274 1.0274 1.1195 1.1195 1.0694 1.0694 0.9603 0.8716 0.8716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.58161670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40614402 PAW double counting = 5725.60328043 -5664.15131442 entropy T*S EENTRO = 0.01712245 eigenvalues EBANDS = -562.56045005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38405880 eV energy without entropy = -90.40118125 energy(sigma->0) = -90.38976629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5121605E-04 (-0.4068603E-06) number of electron 50.0000040 magnetization augmentation part 2.0415562 magnetization Broyden mixing: rms(total) = 0.38586E-03 rms(broyden)= 0.38581E-03 rms(prec ) = 0.50594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9360 7.5078 4.1306 2.6339 2.0813 2.0813 1.1024 1.1024 1.1259 1.1259 1.1718 1.1718 0.9943 0.9014 0.9545 0.9545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.57814397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40606963 PAW double counting = 5725.84745782 -5664.39555198 entropy T*S EENTRO = 0.01712081 eigenvalues EBANDS = -562.56383778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38411002 eV energy without entropy = -90.40123083 energy(sigma->0) = -90.38981696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.3754308E-04 (-0.6346779E-06) number of electron 50.0000040 magnetization augmentation part 2.0414944 magnetization Broyden mixing: rms(total) = 0.49894E-03 rms(broyden)= 0.49882E-03 rms(prec ) = 0.62949E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9862 7.7603 4.4449 2.5887 2.5887 2.3542 1.7752 1.0435 1.0435 1.1372 1.1372 1.0846 1.0846 0.9755 0.9755 0.8926 0.8926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.58141808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40655031 PAW double counting = 5725.51073812 -5664.05908270 entropy T*S EENTRO = 0.01712442 eigenvalues EBANDS = -562.56083510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38414756 eV energy without entropy = -90.40127199 energy(sigma->0) = -90.38985570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1852999E-04 (-0.4497302E-06) number of electron 50.0000040 magnetization augmentation part 2.0415741 magnetization Broyden mixing: rms(total) = 0.29851E-03 rms(broyden)= 0.29842E-03 rms(prec ) = 0.37248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9504 7.7650 4.6788 2.8078 2.8078 2.1567 1.8024 1.0726 1.0726 1.0752 1.0752 1.1042 1.1042 1.0060 1.0060 0.9045 0.8590 0.8590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.56147891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40547388 PAW double counting = 5724.71937664 -5663.26749715 entropy T*S EENTRO = 0.01712609 eigenvalues EBANDS = -562.57994209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38416609 eV energy without entropy = -90.40129218 energy(sigma->0) = -90.38987479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1862467E-05 (-0.3219300E-06) number of electron 50.0000040 magnetization augmentation part 2.0415741 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.24762426 -Hartree energ DENC = -2869.55769835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40523969 PAW double counting = 5724.64845941 -5663.19649203 entropy T*S EENTRO = 0.01712475 eigenvalues EBANDS = -562.58357687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38416796 eV energy without entropy = -90.40129270 energy(sigma->0) = -90.38987621 -------------------------------------------------------------------------------------------------------- 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 -79.6431 2 -79.6546 3 -79.6775 4 -79.6732 5 -93.1131 6 -93.0812 7 -93.0073 8 -92.7304 9 -39.6725 10 -39.6386 11 -39.6047 12 -39.6051 13 -39.5869 14 -39.6824 15 -39.6586 16 -39.6496 17 -39.7445 18 -43.9742 E-fermi : -5.7538 XC(G=0): -2.6502 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2293 2.00000 2 -24.0014 2.00000 3 -23.6524 2.00000 4 -23.3253 2.00000 5 -14.0489 2.00000 6 -13.4179 2.00000 7 -12.5783 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0.147E+02 0.240E+02 0.326E+02 -.846E-03 0.865E-03 0.100E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67632 2.38373 4.79372 0.051344 0.062755 0.002592 5.39214 4.76606 3.74186 0.001523 -0.051748 0.003928 3.29794 3.73756 6.67043 -0.006690 -0.015543 0.019378 2.76894 6.31959 5.99422 0.130630 0.272490 0.015449 3.29479 2.42723 5.68082 -0.006419 0.020831 -0.004128 5.93502 3.33154 4.32061 -0.001652 -0.006383 -0.021378 2.63675 5.16057 7.16211 -0.036462 -0.068827 0.057510 5.33307 6.41063 3.76274 0.061304 0.003353 0.007270 3.26019 1.19886 6.51807 0.004418 -0.003036 0.013696 2.13213 2.48047 4.75120 -0.014076 0.018761 0.011520 6.62252 2.61146 3.21910 0.010797 -0.010801 0.001754 6.84367 3.56541 5.48382 -0.045240 0.022838 -0.040312 1.18293 4.96065 7.37734 -0.048616 -0.051714 0.041762 3.35866 5.57919 8.39656 -0.011930 -0.004498 -0.003587 3.94393 6.87287 3.51221 -0.027959 -0.008184 -0.054756 6.23427 6.94801 2.70528 0.046996 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2.947 0.010 4.202 5 0.671 0.957 0.307 1.935 6 0.670 0.956 0.307 1.933 7 0.674 0.964 0.302 1.939 8 0.687 0.979 0.205 1.871 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 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 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.856 User time (sec): 159.984 System time (sec): 0.872 Elapsed time (sec): 161.247 Maximum memory used (kb): 885596. Average memory used (kb): N/A Minor page faults: 161968 Major page faults: 0 Voluntary context switches: 4683