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 2024.09.29 21:43:27 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 0.224 0.484- 6 1.64 5 1.65 2 0.548 0.465 0.398- 8 1.63 6 1.64 3 0.332 0.362 0.669- 5 1.63 7 1.65 4 0.366 0.594 0.546- 8 1.67 7 1.68 5 0.333 0.229 0.575- 9 1.49 10 1.50 3 1.63 1 1.65 6 0.599 0.315 0.440- 12 1.50 11 1.50 2 1.64 1 1.64 7 0.294 0.521 0.680- 14 1.48 13 1.49 3 1.65 4 1.68 8 0.500 0.612 0.448- 17 1.45 16 1.50 2 1.63 4 1.67 9 0.331 0.109 0.664- 5 1.49 10 0.216 0.231 0.481- 5 1.50 11 0.665 0.240 0.327- 6 1.50 12 0.695 0.326 0.554- 6 1.50 13 0.145 0.523 0.693- 7 1.49 14 0.342 0.560 0.813- 7 1.48 15 0.340 0.808 0.416- 16 0.509 0.680 0.315- 8 1.50 17 0.596 0.678 0.535- 8 1.45 18 0.329 0.794 0.491- 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) 0.469917470 0.224204490 0.483764920 0.547576800 0.464920400 0.397539370 0.331862020 0.361516890 0.669465780 0.365825410 0.593557940 0.546241250 0.332735290 0.229264320 0.574772470 0.599311710 0.315063650 0.439681820 0.293510120 0.521363750 0.679626980 0.499717690 0.612448370 0.448475100 0.331335790 0.109424320 0.663667770 0.215822390 0.230966730 0.481219460 0.665414120 0.239905840 0.327293820 0.695385480 0.326130740 0.554406470 0.144817540 0.523083310 0.693228480 0.341975570 0.560239080 0.813446840 0.340411890 0.808448470 0.416325450 0.509441000 0.680066970 0.315143420 0.595894950 0.678053170 0.535342550 0.329130910 0.793859540 0.491416050 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) 0.46991747 0.22420449 0.48376492 0.54757680 0.46492040 0.39753937 0.33186202 0.36151689 0.66946578 0.36582541 0.59355794 0.54624125 0.33273529 0.22926432 0.57477247 0.59931171 0.31506365 0.43968182 0.29351012 0.52136375 0.67962698 0.49971769 0.61244837 0.44847510 0.33133579 0.10942432 0.66366777 0.21582239 0.23096673 0.48121946 0.66541412 0.23990584 0.32729382 0.69538548 0.32613074 0.55440647 0.14481754 0.52308331 0.69322848 0.34197557 0.56023908 0.81344684 0.34041189 0.80844847 0.41632545 0.50944100 0.68006697 0.31514342 0.59589495 0.67805317 0.53534255 0.32913091 0.79385954 0.49141605 position of ions in cartesian coordinates (Angst): 4.69917470 2.24204490 4.83764920 5.47576800 4.64920400 3.97539370 3.31862020 3.61516890 6.69465780 3.65825410 5.93557940 5.46241250 3.32735290 2.29264320 5.74772470 5.99311710 3.15063650 4.39681820 2.93510120 5.21363750 6.79626980 4.99717690 6.12448370 4.48475100 3.31335790 1.09424320 6.63667770 2.15822390 2.30966730 4.81219460 6.65414120 2.39905840 3.27293820 6.95385480 3.26130740 5.54406470 1.44817540 5.23083310 6.93228480 3.41975570 5.60239080 8.13446840 3.40411890 8.08448470 4.16325450 5.09441000 6.80066970 3.15143420 5.95894950 6.78053170 5.35342550 3.29130910 7.93859540 4.91416050 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1336 Maximum index for augmentation-charges 4061 (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) : 0.3729292E+03 (-0.1430681E+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 = 1115.00391218 -Hartree energ DENC = -2906.96155489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28301393 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00579988 eigenvalues EBANDS = -268.11514681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.92924251 eV energy without entropy = 372.93504239 energy(sigma->0) = 372.93117580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3694967E+03 (-0.3566737E+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 = 1115.00391218 -Hartree energ DENC = -2906.96155489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28301393 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00404892 eigenvalues EBANDS = -637.62172380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.43251432 eV energy without entropy = 3.42846540 energy(sigma->0) = 3.43116468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9947215E+02 (-0.9912927E+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 = 1115.00391218 -Hartree energ DENC = -2906.96155489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28301393 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01665662 eigenvalues EBANDS = -737.10647696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03963114 eV energy without entropy = -96.05628776 energy(sigma->0) = -96.04518334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4412308E+01 (-0.4400500E+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 = 1115.00391218 -Hartree energ DENC = -2906.96155489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28301393 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02319866 eigenvalues EBANDS = -741.52532666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.45193880 eV energy without entropy = -100.47513746 energy(sigma->0) = -100.45967169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8597290E-01 (-0.8594673E-01) number of electron 49.9999959 magnetization augmentation part 2.7022846 magnetization Broyden mixing: rms(total) = 0.22615E+01 rms(broyden)= 0.22606E+01 rms(prec ) = 0.27676E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -2906.96155489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.28301393 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02268915 eigenvalues EBANDS = -741.61079005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.53791170 eV energy without entropy = -100.56060084 energy(sigma->0) = -100.54547475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8689111E+01 (-0.3066016E+01) number of electron 49.9999965 magnetization augmentation part 2.1340451 magnetization Broyden mixing: rms(total) = 0.11804E+01 rms(broyden)= 0.11800E+01 rms(prec ) = 0.13138E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 1.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3009.00670511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.03929509 PAW double counting = 3139.53698243 -3077.91656478 entropy T*S EENTRO = 0.02199101 eigenvalues EBANDS = -636.16286255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.84880054 eV energy without entropy = -91.87079155 energy(sigma->0) = -91.85613087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8651347E+00 (-0.1700375E+00) number of electron 49.9999966 magnetization augmentation part 2.0445851 magnetization Broyden mixing: rms(total) = 0.47867E+00 rms(broyden)= 0.47860E+00 rms(prec ) = 0.58406E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2695 1.1189 1.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3035.67297368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17557389 PAW double counting = 4826.39296840 -4764.89672674 entropy T*S EENTRO = 0.01779575 eigenvalues EBANDS = -610.63936683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.98366585 eV energy without entropy = -91.00146160 energy(sigma->0) = -90.98959776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3770271E+00 (-0.5591861E-01) number of electron 49.9999966 magnetization augmentation part 2.0648511 magnetization Broyden mixing: rms(total) = 0.16552E+00 rms(broyden)= 0.16551E+00 rms(prec ) = 0.22671E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4633 2.1724 1.1088 1.1088 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3051.28592525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43232420 PAW double counting = 5562.69952536 -5501.20927808 entropy T*S EENTRO = 0.01538616 eigenvalues EBANDS = -595.89773447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60663870 eV energy without entropy = -90.62202486 energy(sigma->0) = -90.61176742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8717748E-01 (-0.1323080E-01) number of electron 49.9999966 magnetization augmentation part 2.0664447 magnetization Broyden mixing: rms(total) = 0.43301E-01 rms(broyden)= 0.43279E-01 rms(prec ) = 0.88141E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5433 2.4114 1.0912 1.0912 1.5793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3067.39883587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42709704 PAW double counting = 5856.87352588 -5795.43935473 entropy T*S EENTRO = 0.01520905 eigenvalues EBANDS = -580.63616596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51946122 eV energy without entropy = -90.53467028 energy(sigma->0) = -90.52453091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1055755E-01 (-0.3987388E-02) number of electron 49.9999966 magnetization augmentation part 2.0573408 magnetization Broyden mixing: rms(total) = 0.29225E-01 rms(broyden)= 0.29213E-01 rms(prec ) = 0.54395E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6596 2.5135 2.5135 0.9563 1.1573 1.1573 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3076.84058839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79974028 PAW double counting = 5879.29259667 -5817.87249664 entropy T*S EENTRO = 0.01544760 eigenvalues EBANDS = -571.54266658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50890368 eV energy without entropy = -90.52435128 energy(sigma->0) = -90.51405288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4637591E-02 (-0.1179391E-02) number of electron 49.9999966 magnetization augmentation part 2.0641232 magnetization Broyden mixing: rms(total) = 0.16551E-01 rms(broyden)= 0.16543E-01 rms(prec ) = 0.31463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5857 2.6094 2.3578 0.9370 1.1497 1.1497 1.3103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3079.05417638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73437962 PAW double counting = 5790.48497445 -5729.01849800 entropy T*S EENTRO = 0.01527395 eigenvalues EBANDS = -569.31455829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51354127 eV energy without entropy = -90.52881522 energy(sigma->0) = -90.51863259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1993488E-02 (-0.1916378E-03) number of electron 49.9999966 magnetization augmentation part 2.0630560 magnetization Broyden mixing: rms(total) = 0.10586E-01 rms(broyden)= 0.10586E-01 rms(prec ) = 0.21105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7721 3.5412 2.4668 2.1062 1.1512 1.1512 0.9293 1.0587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3081.35461358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82066353 PAW double counting = 5811.10369054 -5749.63850544 entropy T*S EENTRO = 0.01522425 eigenvalues EBANDS = -567.10105742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51553476 eV energy without entropy = -90.53075900 energy(sigma->0) = -90.52060950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4841797E-02 (-0.2988137E-03) number of electron 49.9999966 magnetization augmentation part 2.0602550 magnetization Broyden mixing: rms(total) = 0.64273E-02 rms(broyden)= 0.64219E-02 rms(prec ) = 0.10889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6951 3.6586 2.3434 2.3434 0.9477 1.1292 1.1292 1.0049 1.0049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3083.78982108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86595490 PAW double counting = 5818.18985820 -5756.72151212 entropy T*S EENTRO = 0.01520717 eigenvalues EBANDS = -564.71912699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52037655 eV energy without entropy = -90.53558373 energy(sigma->0) = -90.52544561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1819055E-02 (-0.4371297E-04) number of electron 49.9999966 magnetization augmentation part 2.0613238 magnetization Broyden mixing: rms(total) = 0.32157E-02 rms(broyden)= 0.32146E-02 rms(prec ) = 0.68456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8422 4.8098 2.6130 2.3848 0.9355 1.2407 1.2407 1.0781 1.1385 1.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3083.92722264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85785697 PAW double counting = 5814.45773203 -5752.98783885 entropy T*S EENTRO = 0.01519322 eigenvalues EBANDS = -564.57697973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52219561 eV energy without entropy = -90.53738883 energy(sigma->0) = -90.52726002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3265943E-02 (-0.8067770E-04) number of electron 49.9999966 magnetization augmentation part 2.0613737 magnetization Broyden mixing: rms(total) = 0.38541E-02 rms(broyden)= 0.38516E-02 rms(prec ) = 0.55342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8265 5.6320 2.7023 2.2999 1.6196 1.0915 1.0915 0.9549 0.9549 0.9591 0.9591 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.29068848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85446318 PAW double counting = 5815.70737854 -5754.23994823 entropy T*S EENTRO = 0.01524107 eigenvalues EBANDS = -564.21097100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52546155 eV energy without entropy = -90.54070262 energy(sigma->0) = -90.53054191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.4015191E-03 (-0.6811970E-05) number of electron 49.9999966 magnetization augmentation part 2.0612133 magnetization Broyden mixing: rms(total) = 0.24832E-02 rms(broyden)= 0.24830E-02 rms(prec ) = 0.37952E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8432 6.1421 2.7303 2.4346 1.7670 1.1073 1.1073 0.9162 1.0131 1.0131 1.0224 1.0224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.32424981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85366747 PAW double counting = 5815.18991901 -5753.72221737 entropy T*S EENTRO = 0.01522729 eigenvalues EBANDS = -564.17727304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52586307 eV energy without entropy = -90.54109036 energy(sigma->0) = -90.53093883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 699 total energy-change (2. order) :-0.9269436E-03 (-0.2115103E-04) number of electron 49.9999966 magnetization augmentation part 2.0611680 magnetization Broyden mixing: rms(total) = 0.12516E-02 rms(broyden)= 0.12484E-02 rms(prec ) = 0.20164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9104 6.7960 3.0896 2.5636 2.0434 1.0656 1.0656 1.1303 1.1303 1.1776 0.9369 0.9631 0.9631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.32383633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85202973 PAW double counting = 5815.83948038 -5754.37137197 entropy T*S EENTRO = 0.01520765 eigenvalues EBANDS = -564.17736285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52679001 eV energy without entropy = -90.54199766 energy(sigma->0) = -90.53185923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.4928777E-03 (-0.4801611E-05) number of electron 49.9999966 magnetization augmentation part 2.0612635 magnetization Broyden mixing: rms(total) = 0.13281E-02 rms(broyden)= 0.13280E-02 rms(prec ) = 0.17286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9800 7.3085 3.7758 2.6206 2.2538 1.7055 0.9896 0.9896 1.0600 1.0600 0.9179 0.9179 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.27553320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84839474 PAW double counting = 5814.97798370 -5753.50951268 entropy T*S EENTRO = 0.01521806 eigenvalues EBANDS = -564.22289688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52728289 eV energy without entropy = -90.54250095 energy(sigma->0) = -90.53235558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1914911E-03 (-0.1667139E-05) number of electron 49.9999966 magnetization augmentation part 2.0612717 magnetization Broyden mixing: rms(total) = 0.98239E-03 rms(broyden)= 0.98235E-03 rms(prec ) = 0.12637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0013 7.5071 4.2116 2.5623 2.3733 1.8384 1.0763 1.0763 0.9251 1.0096 1.0096 1.1308 1.1308 1.0832 1.0832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.24940129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84731539 PAW double counting = 5814.94858913 -5753.47983580 entropy T*S EENTRO = 0.01522016 eigenvalues EBANDS = -564.24842533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52747438 eV energy without entropy = -90.54269454 energy(sigma->0) = -90.53254777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.7552099E-04 (-0.3162104E-05) number of electron 49.9999966 magnetization augmentation part 2.0611362 magnetization Broyden mixing: rms(total) = 0.49614E-03 rms(broyden)= 0.49508E-03 rms(prec ) = 0.64446E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9607 7.6021 4.2593 2.4905 2.4905 1.6693 1.6693 1.0661 1.0661 1.1097 1.1097 1.1256 1.1256 0.9317 0.9317 0.7631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.25298972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84792077 PAW double counting = 5815.31882114 -5753.85060623 entropy T*S EENTRO = 0.01522935 eigenvalues EBANDS = -564.24498858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52754990 eV energy without entropy = -90.54277925 energy(sigma->0) = -90.53262635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.2305737E-04 (-0.5900357E-06) number of electron 49.9999966 magnetization augmentation part 2.0611796 magnetization Broyden mixing: rms(total) = 0.53520E-03 rms(broyden)= 0.53513E-03 rms(prec ) = 0.67042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9937 7.8045 4.6356 2.7353 2.7353 1.8347 1.8347 1.0987 1.0987 1.1340 1.1340 1.1193 1.1193 0.9317 0.9317 0.9222 0.8290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.25086522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84764468 PAW double counting = 5815.06855141 -5753.60029279 entropy T*S EENTRO = 0.01522595 eigenvalues EBANDS = -564.24690036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52757296 eV energy without entropy = -90.54279891 energy(sigma->0) = -90.53264828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.1094961E-04 (-0.2636482E-06) number of electron 49.9999966 magnetization augmentation part 2.0612128 magnetization Broyden mixing: rms(total) = 0.26891E-03 rms(broyden)= 0.26882E-03 rms(prec ) = 0.33272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9768 7.8899 4.7985 2.9462 2.6797 1.9902 1.5692 1.3037 1.3037 1.1187 1.1187 1.1248 1.1248 0.9992 0.9992 0.9338 0.8851 0.8199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.25216113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84773305 PAW double counting = 5815.01409009 -5753.54577679 entropy T*S EENTRO = 0.01522360 eigenvalues EBANDS = -564.24575612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52758391 eV energy without entropy = -90.54280751 energy(sigma->0) = -90.53265844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.2460739E-05 (-0.1413268E-06) number of electron 49.9999966 magnetization augmentation part 2.0612128 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.00391218 -Hartree energ DENC = -3084.25423403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84794158 PAW double counting = 5815.08971139 -5753.62143461 entropy T*S EENTRO = 0.01522383 eigenvalues EBANDS = -564.24385789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52758637 eV energy without entropy = -90.54281020 energy(sigma->0) = -90.53266098 -------------------------------------------------------------------------------------------------------- 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 -79.5215 2 -79.6751 3 -79.6114 4 -79.7946 5 -93.0025 6 -93.0674 7 -93.3598 8 -93.2543 9 -39.5409 10 -39.5310 11 -39.5760 12 -39.4971 13 -39.8466 14 -39.8401 15 -40.4017 16 -39.7181 17 -39.7157 18 -40.5327 E-fermi : -5.6577 XC(G=0): -2.5864 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2879 2.00000 2 -23.7717 2.00000 3 -23.6836 2.00000 4 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-.325E+01 0.150E+02 0.750E+01 0.462E-03 -.133E-03 0.106E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69917 2.24204 4.83765 -0.096130 -0.119734 0.082966 5.47577 4.64920 3.97539 0.363619 -0.643732 -0.060942 3.31862 3.61517 6.69466 -0.021959 0.125732 0.269160 3.65825 5.93558 5.46241 -0.634248 -0.316763 0.597361 3.32735 2.29264 5.74772 0.049695 -0.463188 -0.285650 5.99312 3.15064 4.39682 0.181014 -0.391790 0.142099 2.93510 5.21364 6.79627 0.454984 -0.656017 -0.577270 4.99718 6.12448 4.48475 0.029221 -0.256514 0.017009 3.31336 1.09424 6.63668 -0.013957 0.063282 -0.082451 2.15822 2.30967 4.81219 0.060090 -0.006219 0.092211 6.65414 2.39906 3.27294 -0.197520 0.394729 0.078592 6.95385 3.26131 5.54406 -0.102349 0.055797 -0.078579 1.44818 5.23083 6.93228 0.005375 0.464812 -0.620780 3.41976 5.60239 8.13447 0.429342 0.498475 -0.051754 3.40412 8.08448 4.16325 -0.191496 0.295314 0.569917 5.09441 6.80067 3.15143 -0.847420 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2.959 0.004 4.195 5 0.672 0.961 0.312 1.945 6 0.670 0.953 0.305 1.929 7 0.669 0.938 0.289 1.895 8 0.672 0.950 0.304 1.926 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.150 0.001 0.000 0.150 12 0.151 0.001 0.000 0.152 13 0.151 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.155 0.001 0.000 0.156 16 0.150 0.001 0.000 0.151 17 0.157 0.001 0.000 0.158 18 0.152 0.001 0.000 0.154 -------------------------------------------------- tot 9.15 15.70 1.23 26.08 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.407 User time (sec): 159.523 System time (sec): 0.884 Elapsed time (sec): 160.591 Maximum memory used (kb): 892784. Average memory used (kb): N/A Minor page faults: 159602 Major page faults: 0 Voluntary context switches: 3269