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 01:47:49 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 0.472 0.228 0.490- 5 1.64 6 1.65 2 0.533 0.483 0.428- 6 1.63 8 1.70 3 0.323 0.357 0.671- 7 1.63 5 1.66 4 0.332 0.595 0.536- 18 0.99 7 1.69 8 2.13 5 0.330 0.224 0.573- 9 1.49 10 1.50 1 1.64 3 1.66 6 0.593 0.333 0.449- 11 1.48 12 1.50 2 1.63 1 1.65 7 0.286 0.516 0.677- 14 1.48 13 1.48 3 1.63 4 1.69 8 0.508 0.651 0.428- 16 1.50 17 1.51 15 1.58 2 1.70 4 2.13 9 0.329 0.103 0.660- 5 1.49 10 0.213 0.226 0.481- 5 1.50 11 0.649 0.278 0.323- 6 1.48 12 0.695 0.328 0.559- 6 1.50 13 0.139 0.535 0.684- 7 1.48 14 0.360 0.577 0.790- 7 1.48 15 0.413 0.776 0.442- 8 1.58 16 0.524 0.675 0.281- 8 1.50 17 0.610 0.698 0.529- 8 1.51 18 0.302 0.689 0.531- 4 0.99 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) 0.471554960 0.227784500 0.489716730 0.532981100 0.483125980 0.427995020 0.323379070 0.357486330 0.671282740 0.332135430 0.594782730 0.535688880 0.330493240 0.223853630 0.572845980 0.592897990 0.332510020 0.449257950 0.285995970 0.515534790 0.677110730 0.507600670 0.650975090 0.428127740 0.328808600 0.102958080 0.659523420 0.212856480 0.226130860 0.480567980 0.648959790 0.278038440 0.323146740 0.695121250 0.328016740 0.558741160 0.139011360 0.535292600 0.684427740 0.359818990 0.576921290 0.790045020 0.413287030 0.776444860 0.441695170 0.523685570 0.675136420 0.280716370 0.609845560 0.698198760 0.528714510 0.301653010 0.689326770 0.531454120 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) 0.47155496 0.22778450 0.48971673 0.53298110 0.48312598 0.42799502 0.32337907 0.35748633 0.67128274 0.33213543 0.59478273 0.53568888 0.33049324 0.22385363 0.57284598 0.59289799 0.33251002 0.44925795 0.28599597 0.51553479 0.67711073 0.50760067 0.65097509 0.42812774 0.32880860 0.10295808 0.65952342 0.21285648 0.22613086 0.48056798 0.64895979 0.27803844 0.32314674 0.69512125 0.32801674 0.55874116 0.13901136 0.53529260 0.68442774 0.35981899 0.57692129 0.79004502 0.41328703 0.77644486 0.44169517 0.52368557 0.67513642 0.28071637 0.60984556 0.69819876 0.52871451 0.30165301 0.68932677 0.53145412 position of ions in cartesian coordinates (Angst): 4.71554960 2.27784500 4.89716730 5.32981100 4.83125980 4.27995020 3.23379070 3.57486330 6.71282740 3.32135430 5.94782730 5.35688880 3.30493240 2.23853630 5.72845980 5.92897990 3.32510020 4.49257950 2.85995970 5.15534790 6.77110730 5.07600670 6.50975090 4.28127740 3.28808600 1.02958080 6.59523420 2.12856480 2.26130860 4.80567980 6.48959790 2.78038440 3.23146740 6.95121250 3.28016740 5.58741160 1.39011360 5.35292600 6.84427740 3.59818990 5.76921290 7.90045020 4.13287030 7.76444860 4.41695170 5.23685570 6.75136420 2.80716370 6.09845560 6.98198760 5.28714510 3.01653010 6.89326770 5.31454120 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1351 Maximum index for augmentation-charges 4066 (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) : 0.3720810E+03 (-0.1429635E+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 = 1123.39040544 -Hartree energ DENC = -2917.77998850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45351953 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00433681 eigenvalues EBANDS = -266.70343318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.08098448 eV energy without entropy = 372.08532129 energy(sigma->0) = 372.08243008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3679358E+03 (-0.3557305E+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 = 1123.39040544 -Hartree energ DENC = -2917.77998850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45351953 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00244194 eigenvalues EBANDS = -634.64598906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.14520734 eV energy without entropy = 4.14276540 energy(sigma->0) = 4.14439336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9822987E+02 (-0.9786357E+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 = 1123.39040544 -Hartree energ DENC = -2917.77998850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45351953 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01183396 eigenvalues EBANDS = -732.88524826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.08465984 eV energy without entropy = -94.09649380 energy(sigma->0) = -94.08860449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4700384E+01 (-0.4687817E+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 = 1123.39040544 -Hartree energ DENC = -2917.77998850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45351953 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159748 eigenvalues EBANDS = -737.58539592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.78504397 eV energy without entropy = -98.79664145 energy(sigma->0) = -98.78890980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1011797E+00 (-0.1011194E+00) number of electron 50.0000031 magnetization augmentation part 2.6567288 magnetization Broyden mixing: rms(total) = 0.21806E+01 rms(broyden)= 0.21796E+01 rms(prec ) = 0.26847E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -2917.77998850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.45351953 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159717 eigenvalues EBANDS = -737.68657532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.88622369 eV energy without entropy = -98.89782086 energy(sigma->0) = -98.89008941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8327427E+01 (-0.2871526E+01) number of electron 50.0000030 magnetization augmentation part 2.1076805 magnetization Broyden mixing: rms(total) = 0.11183E+01 rms(broyden)= 0.11180E+01 rms(prec ) = 0.12590E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1893 1.1893 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3016.39851979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94305468 PAW double counting = 3052.28266764 -2990.60524607 entropy T*S EENTRO = 0.01366597 eigenvalues EBANDS = -635.81997573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55879666 eV energy without entropy = -90.57246264 energy(sigma->0) = -90.56335199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8702899E+00 (-0.1786265E+00) number of electron 50.0000030 magnetization augmentation part 2.0224776 magnetization Broyden mixing: rms(total) = 0.46875E+00 rms(broyden)= 0.46869E+00 rms(prec ) = 0.57809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2829 1.1311 1.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3042.08469443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.01140340 PAW double counting = 4584.24283990 -4522.66312062 entropy T*S EENTRO = 0.01239649 eigenvalues EBANDS = -611.23288812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.68850674 eV energy without entropy = -89.70090324 energy(sigma->0) = -89.69263891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3900057E+00 (-0.6231426E-01) number of electron 50.0000029 magnetization augmentation part 2.0425630 magnetization Broyden mixing: rms(total) = 0.15608E+00 rms(broyden)= 0.15606E+00 rms(prec ) = 0.21997E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.1528 1.1085 1.1085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3056.96681761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.24093171 PAW double counting = 5269.43955452 -5207.85259836 entropy T*S EENTRO = 0.01167524 eigenvalues EBANDS = -597.19680317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.29850105 eV energy without entropy = -89.31017629 energy(sigma->0) = -89.30239279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8214495E-01 (-0.1249540E-01) number of electron 50.0000029 magnetization augmentation part 2.0469761 magnetization Broyden mixing: rms(total) = 0.44558E-01 rms(broyden)= 0.44535E-01 rms(prec ) = 0.92860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 2.3785 1.1427 1.1427 1.3286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3071.93745679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16374945 PAW double counting = 5516.08178106 -5454.53760641 entropy T*S EENTRO = 0.01172224 eigenvalues EBANDS = -583.02410228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21635610 eV energy without entropy = -89.22807834 energy(sigma->0) = -89.22026351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.1140928E-01 (-0.5168663E-02) number of electron 50.0000029 magnetization augmentation part 2.0349094 magnetization Broyden mixing: rms(total) = 0.34430E-01 rms(broyden)= 0.34416E-01 rms(prec ) = 0.61248E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5708 2.3347 2.3347 0.9117 1.1365 1.1365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3081.05359681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54739563 PAW double counting = 5567.35747608 -5505.83171537 entropy T*S EENTRO = 0.01193682 eigenvalues EBANDS = -574.26199980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20494681 eV energy without entropy = -89.21688363 energy(sigma->0) = -89.20892575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1852833E-02 (-0.1202775E-02) number of electron 50.0000029 magnetization augmentation part 2.0408625 magnetization Broyden mixing: rms(total) = 0.12252E-01 rms(broyden)= 0.12245E-01 rms(prec ) = 0.33579E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 2.6972 2.2556 0.9864 1.0671 1.1436 1.1436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3082.51321580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48061445 PAW double counting = 5502.53210983 -5440.96470777 entropy T*S EENTRO = 0.01188277 eigenvalues EBANDS = -572.77903976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20679965 eV energy without entropy = -89.21868242 energy(sigma->0) = -89.21076057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1748093E-02 (-0.3403448E-03) number of electron 50.0000029 magnetization augmentation part 2.0414827 magnetization Broyden mixing: rms(total) = 0.12534E-01 rms(broyden)= 0.12532E-01 rms(prec ) = 0.24557E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5994 2.7418 2.7418 0.9403 1.2687 1.2687 1.1172 1.1172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3085.13373918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56064348 PAW double counting = 5507.57266560 -5445.99932265 entropy T*S EENTRO = 0.01191477 eigenvalues EBANDS = -570.24626639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20854774 eV energy without entropy = -89.22046251 energy(sigma->0) = -89.21251933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.5621305E-02 (-0.2722724E-03) number of electron 50.0000029 magnetization augmentation part 2.0396658 magnetization Broyden mixing: rms(total) = 0.70799E-02 rms(broyden)= 0.70766E-02 rms(prec ) = 0.13046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7096 3.8631 2.3355 2.3355 0.9298 1.1128 1.1128 0.9935 0.9935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3086.93345595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57454446 PAW double counting = 5501.54547703 -5439.96689145 entropy T*S EENTRO = 0.01199952 eigenvalues EBANDS = -568.47139929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21416905 eV energy without entropy = -89.22616857 energy(sigma->0) = -89.21816889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2567103E-02 (-0.8534801E-04) number of electron 50.0000029 magnetization augmentation part 2.0389104 magnetization Broyden mixing: rms(total) = 0.54695E-02 rms(broyden)= 0.54685E-02 rms(prec ) = 0.89388E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7786 4.6827 2.5102 2.3983 1.1937 1.1937 1.0391 0.9067 1.0415 1.0415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.01365447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60646882 PAW double counting = 5509.40708610 -5447.82901244 entropy T*S EENTRO = 0.01199094 eigenvalues EBANDS = -567.42517172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21673615 eV energy without entropy = -89.22872708 energy(sigma->0) = -89.22073313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2924354E-02 (-0.8649724E-04) number of electron 50.0000029 magnetization augmentation part 2.0391271 magnetization Broyden mixing: rms(total) = 0.32756E-02 rms(broyden)= 0.32729E-02 rms(prec ) = 0.52150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7996 5.5046 2.6502 2.1852 1.4986 1.0524 1.0524 1.1350 1.1350 0.8913 0.8913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.23256081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59955764 PAW double counting = 5505.13013776 -5443.55266249 entropy T*S EENTRO = 0.01196340 eigenvalues EBANDS = -567.20165264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21966050 eV energy without entropy = -89.23162391 energy(sigma->0) = -89.22364830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1117662E-02 (-0.1277245E-04) number of electron 50.0000029 magnetization augmentation part 2.0395465 magnetization Broyden mixing: rms(total) = 0.23907E-02 rms(broyden)= 0.23903E-02 rms(prec ) = 0.37020E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9028 6.2057 2.8785 2.3834 1.9589 0.9297 1.0667 1.0667 1.1472 1.1472 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.16535457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58997101 PAW double counting = 5503.60890227 -5442.03031148 entropy T*S EENTRO = 0.01196748 eigenvalues EBANDS = -567.26150950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22077816 eV energy without entropy = -89.23274564 energy(sigma->0) = -89.22476732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.1074404E-02 (-0.1764514E-04) number of electron 50.0000029 magnetization augmentation part 2.0398089 magnetization Broyden mixing: rms(total) = 0.10632E-02 rms(broyden)= 0.10617E-02 rms(prec ) = 0.17471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9201 6.5266 3.0579 2.2990 2.2990 1.5837 1.0538 1.0538 1.1227 1.1227 1.0052 1.0052 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.20177671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58768441 PAW double counting = 5505.35748397 -5443.77909581 entropy T*S EENTRO = 0.01197395 eigenvalues EBANDS = -567.22367900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22185257 eV energy without entropy = -89.23382651 energy(sigma->0) = -89.22584388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4549598E-03 (-0.5184790E-05) number of electron 50.0000029 magnetization augmentation part 2.0395337 magnetization Broyden mixing: rms(total) = 0.75789E-03 rms(broyden)= 0.75751E-03 rms(prec ) = 0.10867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 7.1100 3.5666 2.5432 2.2232 1.0590 1.0590 1.4440 1.0793 1.0793 0.9436 0.9436 1.0835 1.0835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.19439117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58746715 PAW double counting = 5506.53146194 -5444.95370235 entropy T*S EENTRO = 0.01197529 eigenvalues EBANDS = -567.23067501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22230753 eV energy without entropy = -89.23428281 energy(sigma->0) = -89.22629929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1062374E-03 (-0.8233153E-06) number of electron 50.0000029 magnetization augmentation part 2.0395374 magnetization Broyden mixing: rms(total) = 0.42117E-03 rms(broyden)= 0.42109E-03 rms(prec ) = 0.62799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9635 7.2437 3.8577 2.5822 2.0546 1.6875 1.6875 1.0588 1.0588 1.1312 1.1312 1.0877 0.9288 0.9894 0.9894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.19673036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58724335 PAW double counting = 5506.57183319 -5444.99393064 entropy T*S EENTRO = 0.01197166 eigenvalues EBANDS = -567.22835760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22241376 eV energy without entropy = -89.23438542 energy(sigma->0) = -89.22640432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 487 total energy-change (2. order) :-0.1058673E-03 (-0.2370376E-05) number of electron 50.0000029 magnetization augmentation part 2.0396362 magnetization Broyden mixing: rms(total) = 0.66076E-03 rms(broyden)= 0.66035E-03 rms(prec ) = 0.85418E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9981 7.5330 4.5586 2.6204 2.6204 1.9899 1.4602 1.0703 1.0703 1.1157 1.1157 0.9076 0.9810 0.9810 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.18425577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58690669 PAW double counting = 5506.00020941 -5444.42212823 entropy T*S EENTRO = 0.01196665 eigenvalues EBANDS = -567.24077502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22251963 eV energy without entropy = -89.23448628 energy(sigma->0) = -89.22650852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2776560E-04 (-0.4492317E-06) number of electron 50.0000029 magnetization augmentation part 2.0395820 magnetization Broyden mixing: rms(total) = 0.37083E-03 rms(broyden)= 0.37079E-03 rms(prec ) = 0.47613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9728 7.7230 4.6744 2.8423 2.4782 2.0105 1.4888 1.1178 1.1178 1.0223 1.0223 1.1130 1.1130 0.9320 0.9320 0.9889 0.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.18607196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58708405 PAW double counting = 5506.17101248 -5444.59306003 entropy T*S EENTRO = 0.01197003 eigenvalues EBANDS = -567.23903860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22254740 eV energy without entropy = -89.23451743 energy(sigma->0) = -89.22653741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6839321E-05 (-0.5406600E-06) number of electron 50.0000029 magnetization augmentation part 2.0395820 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1123.39040544 -Hartree energ DENC = -3088.19077356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58734212 PAW double counting = 5506.30552808 -5444.72766901 entropy T*S EENTRO = 0.01197226 eigenvalues EBANDS = -567.23451076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.22255424 eV energy without entropy = -89.23452650 energy(sigma->0) = -89.22654499 -------------------------------------------------------------------------------------------------------- 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 -79.5029 2 -79.0432 3 -80.0449 4 -80.9367 5 -93.2498 6 -92.8280 7 -93.6357 8 -92.7789 9 -39.7861 10 -39.7613 11 -39.3511 12 -39.3556 13 -40.1379 14 -40.1235 15 -38.6345 16 -38.9717 17 -39.1779 18 -44.5207 E-fermi : -5.0363 XC(G=0): -2.5972 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3324 2.00000 2 -24.2153 2.00000 3 -23.5791 2.00000 4 -22.8861 2.00000 5 -14.3312 2.00000 6 -13.3575 2.00000 7 -12.9963 2.00000 8 -11.8858 2.00000 9 -10.6951 2.00000 10 -10.2792 2.00000 11 -9.7011 2.00000 12 -9.3047 2.00000 13 -9.2113 2.00000 14 -8.7399 2.00000 15 -8.6437 2.00000 16 -8.3158 2.00000 17 -8.1835 2.00000 18 -7.5764 2.00000 19 -7.3022 2.00000 20 -7.0518 2.00000 21 -6.6744 2.00000 22 -6.4180 2.00000 23 -6.1475 2.00000 24 -5.5759 2.00091 25 -5.1999 1.98891 26 -0.1238 -0.00000 27 -0.0073 -0.00000 28 0.1499 -0.00000 29 0.6382 0.00000 30 0.9159 0.00000 31 1.1741 0.00000 32 1.2947 0.00000 33 1.4018 0.00000 34 1.5425 0.00000 35 1.6477 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.3330 2.00000 2 -24.2157 2.00000 3 -23.5797 2.00000 4 -22.8865 2.00000 5 -14.3314 2.00000 6 -13.3579 2.00000 7 -12.9965 2.00000 8 -11.8866 2.00000 9 -10.6948 2.00000 10 -10.2792 2.00000 11 -9.7019 2.00000 12 -9.3050 2.00000 13 -9.2135 2.00000 14 -8.7389 2.00000 15 -8.6442 2.00000 16 -8.3165 2.00000 17 -8.1841 2.00000 18 -7.5770 2.00000 19 -7.3028 2.00000 20 -7.0533 2.00000 21 -6.6749 2.00000 22 -6.4201 2.00000 23 -6.1488 2.00000 24 -5.5768 2.00089 25 -5.2006 1.99066 26 -0.0928 -0.00000 27 0.0785 -0.00000 28 0.2390 -0.00000 29 0.6272 0.00000 30 0.7465 0.00000 31 1.0270 0.00000 32 1.2041 0.00000 33 1.3577 0.00000 34 1.5333 0.00000 35 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-465.64138 E(xc) -204.09294 -203.10015 -204.43226 -0.04123 -0.18637 -0.61721 Local -1497.03647 -3607.16188 -831.59213 142.57979 196.72261 1116.11624 n-local 13.37375 15.83052 14.99347 -2.51499 0.62166 2.62334 augment 8.02276 5.68867 8.28242 0.82337 0.10867 0.35105 Kinetic 758.83028 710.12162 767.85853 9.20250 3.79013 12.28781 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7190702 -5.1221389 -2.4052243 1.0680769 -0.2986900 -1.7195815 in kB -4.3564326 -8.2065748 -3.8535958 1.7112486 -0.4785543 -2.7550745 external PRESSURE = -5.4722011 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 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3.23379 3.57486 6.71283 -0.043009 -0.010889 -0.142881 3.32135 5.94783 5.35689 -0.331838 0.452449 0.046394 3.30493 2.23854 5.72846 0.178668 0.044773 -0.029689 5.92898 3.32510 4.49258 -0.121417 0.296645 -0.059696 2.85996 5.15535 6.77111 -0.177496 -0.265165 0.427554 5.07601 6.50975 4.28128 0.210613 0.212754 -0.027656 3.28809 1.02958 6.59523 -0.006320 0.064090 0.000622 2.12856 2.26131 4.80568 0.113868 0.005954 0.017807 6.48960 2.78038 3.23147 0.066012 0.087945 -0.089942 6.95121 3.28017 5.58741 -0.082308 0.120821 -0.067196 1.39011 5.35293 6.84428 -0.067031 0.025557 0.099964 3.59819 5.76921 7.90045 -0.013775 0.002553 0.076337 4.13287 7.76445 4.41695 0.079124 -0.250853 -0.035708 5.23686 6.75136 2.80716 0.347605 -0.106665 0.073183 6.09846 6.98199 5.28715 -0.017653 -0.108633 -0.320254 3.01653 6.89327 5.31454 0.075718 -0.424882 -0.112288 ----------------------------------------------------------------------------------- total drift: -0.016998 0.020558 0.013100 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2225542361 eV energy without entropy= -89.2345264962 energy(sigma->0) = -89.22654499 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.970 0.005 4.213 2 1.232 2.969 0.004 4.205 3 1.236 2.972 0.005 4.214 4 1.253 2.945 0.010 4.207 5 0.672 0.950 0.299 1.922 6 0.668 0.950 0.308 1.926 7 0.679 0.963 0.293 1.936 8 0.660 0.889 0.215 1.765 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.149 0.001 0.000 0.150 18 0.144 0.006 0.000 0.150 -------------------------------------------------- tot 9.14 15.62 1.14 25.90 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 159.239 User time (sec): 157.907 System time (sec): 1.332 Elapsed time (sec): 159.580 Maximum memory used (kb): 895540. Average memory used (kb): N/A Minor page faults: 155082 Major page faults: 0 Voluntary context switches: 5766