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 2024.09.08 12:57:55 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 60 ALGO = Normal (blocked Davidson) ISPIN = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE C 08Apr2002 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'small supercell' and for smaller cells | | it is recommended to use the reciprocal-space projection scheme! | | The real-space optimization is not efficient for small cells and it | | is also less accurate ... | | Therefore, set LREAL=.FALSE. in the INCAR file. | | | ----------------------------------------------------------------------------- Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 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 0.511 0.556 0.527- 2 1.05 4 1.14 5 1.14 6 1.14 2 0.510 0.661 0.528- 1 1.05 3 0.518 0.275 0.526- 4 0.404 0.516 0.527- 1 1.14 5 0.565 0.516 0.619- 1 1.14 6 0.564 0.517 0.434- 1 1.14 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 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== 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 overall 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) 0.510597970 0.556087280 0.526849100 0.510195170 0.660758490 0.527512000 0.517858680 0.275059670 0.526366280 0.403981740 0.515615650 0.527092710 0.564582130 0.515708900 0.618872260 0.563767020 0.516906430 0.433750060 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 ---------------------------------------------------------------------------------------- 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= 12 number of dos NEDOS = 301 number of ions NIONS = 6 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1203 max aug-charges IRDMAX= 1674 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 = 1 5 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 = 2 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 = 644.9 eV augmentation charge cutoff NELM = 60; 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 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 = 12.01 1.00 Ionic Valenz ZVAL = 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 NELECT = 9.0000 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 = 0.21E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 166.67 1124.72 Fermi-wavevector in a.u.,A,eV,Ry = 0.340530 0.643509 1.577743 0.115961 Thomas-Fermi vector in A = 1.244319 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 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 7 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) 0.51059797 0.55608728 0.52684910 0.51019517 0.66075849 0.52751200 0.51785868 0.27505967 0.52636628 0.40398174 0.51561565 0.52709271 0.56458213 0.51570890 0.61887226 0.56376702 0.51690643 0.43375006 position of ions in cartesian coordinates (Angst): 5.10597970 5.56087280 5.26849100 5.10195170 6.60758490 5.27512000 5.17858680 2.75059670 5.26366280 4.03981740 5.15615650 5.27092710 5.64582130 5.15708900 6.18872260 5.63767020 5.16906430 4.33750060 -------------------------------------------------------------------------------------------------------- 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 98914. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 420. kBytes fftplans : 12087. kBytes grid : 37715. kBytes one-center: 36. kBytes wavefun : 18656. 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 9.0000000 magnetization 6.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1116 Maximum index for augmentation-charges 481 (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 : 519 total energy-change (2. order) : 0.2346634E+02 (-0.2038273E+03) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -257.97248424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.76845874 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = -0.00517537 eigenvalues EBANDS = -86.00115840 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 23.46634492 eV energy without entropy = 23.47152029 energy(sigma->0) = 23.46807004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 486 total energy-change (2. order) :-0.3938596E+02 (-0.3712950E+02) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -257.97248424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.76845874 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00073702 eigenvalues EBANDS = -125.39302699 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.91961128 eV energy without entropy = -15.92034830 energy(sigma->0) = -15.91985696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 555 total energy-change (2. order) :-0.4702071E+01 (-0.4699457E+01) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -257.97248424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.76845874 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00584431 eigenvalues EBANDS = -130.10020574 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.62168274 eV energy without entropy = -20.62752705 energy(sigma->0) = -20.62363085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.1257818E+00 (-0.1257059E+00) number of electron 9.0000000 magnetization 6.0000000 augmentation part 9.0000000 magnetization 6.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -257.97248424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.76845874 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579797 eigenvalues EBANDS = -130.22594120 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.74746454 eV energy without entropy = -20.75326251 energy(sigma->0) = -20.74939720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.1213726E-02 (-0.1213702E-02) number of electron 8.9999992 magnetization 3.7356541 augmentation part 0.2349518 magnetization 2.7493509 Broyden mixing: rms(total) = 0.15066E+01 rms(broyden)= 0.15063E+01 rms(prec ) = 0.17921E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -257.97248424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.76845874 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579797 eigenvalues EBANDS = -130.22715492 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.74867827 eV energy without entropy = -20.75447624 energy(sigma->0) = -20.75061092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) : 0.1370967E+02 (-0.4171408E+01) number of electron 8.9999989 magnetization 2.5234182 augmentation part 0.2164879 magnetization 1.5161126 Broyden mixing: rms(total) = 0.64939E+00 rms(broyden)= 0.64902E+00 rms(prec ) = 0.77338E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 0.8751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -279.07888471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.07903736 PAW double counting = 239.25282643 -239.98728848 entropy T*S EENTRO = 0.00579804 eigenvalues EBANDS = -110.58961392 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -7.03901132 eV energy without entropy = -7.04480936 energy(sigma->0) = -7.04094400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1184513E+02 (-0.9776347E+00) number of electron 8.9999989 magnetization 1.7685464 augmentation part 0.2012079 magnetization 0.7731410 Broyden mixing: rms(total) = 0.37771E+00 rms(broyden)= 0.37766E+00 rms(prec ) = 0.43794E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9094 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -287.95689819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 31.76678385 PAW double counting = 331.71414564 -332.53346948 entropy T*S EENTRO = 0.00579809 eigenvalues EBANDS = -104.15961566 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -18.88414179 eV energy without entropy = -18.88993988 energy(sigma->0) = -18.88607449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.2877479E+01 (-0.6065558E-01) number of electron 8.9999989 magnetization 1.1393790 augmentation part 0.2000702 magnetization 0.1484515 Broyden mixing: rms(total) = 0.22238E+00 rms(broyden)= 0.22237E+00 rms(prec ) = 0.25816E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 1.7948 1.0497 0.6469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -291.00001159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 29.23565134 PAW double counting = 395.13010935 -395.89971002 entropy T*S EENTRO = 0.00579813 eigenvalues EBANDS = -101.51257207 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -21.76162090 eV energy without entropy = -21.76741903 energy(sigma->0) = -21.76355361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2840004E+01 (-0.1545901E+00) number of electron 8.9999989 magnetization 1.0569088 augmentation part 0.1960826 magnetization 0.0706698 Broyden mixing: rms(total) = 0.38616E-01 rms(broyden)= 0.38562E-01 rms(prec ) = 0.56222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1454 1.9072 1.1928 0.8365 0.6452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -294.45996183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 27.14137512 PAW double counting = 452.45149639 -453.23566979 entropy T*S EENTRO = 0.00579819 eigenvalues EBANDS = -98.78377737 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.60162532 eV energy without entropy = -24.60742351 energy(sigma->0) = -24.60355805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 402 total energy-change (2. order) :-0.2369820E+00 (-0.5489118E-02) number of electron 8.9999989 magnetization 1.0217155 augmentation part 0.1958383 magnetization 0.0364104 Broyden mixing: rms(total) = 0.20849E-01 rms(broyden)= 0.20839E-01 rms(prec ) = 0.38290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0914 1.8429 1.3408 0.6206 0.8263 0.8263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -295.11063986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.96868196 PAW double counting = 455.04671638 -455.83057941 entropy T*S EENTRO = 0.00579820 eigenvalues EBANDS = -98.19769855 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.83860731 eV energy without entropy = -24.84440551 energy(sigma->0) = -24.84054004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 393 total energy-change (2. order) :-0.5564625E-01 (-0.1831386E-02) number of electron 8.9999989 magnetization 0.9816318 augmentation part 0.1955319 magnetization -0.0033296 Broyden mixing: rms(total) = 0.13316E-01 rms(broyden)= 0.13313E-01 rms(prec ) = 0.27458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2357 2.0128 2.0128 1.1340 0.9351 0.6964 0.6230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -295.65509088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.93945887 PAW double counting = 451.55464743 -452.33815815 entropy T*S EENTRO = 0.00579819 eigenvalues EBANDS = -97.68002299 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.89425356 eV energy without entropy = -24.90005175 energy(sigma->0) = -24.89618629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.5461753E-01 (-0.3567175E-02) number of electron 8.9999989 magnetization 0.9802274 augmentation part 0.1953360 magnetization -0.0045152 Broyden mixing: rms(total) = 0.60340E-02 rms(broyden)= 0.60323E-02 rms(prec ) = 0.14360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2901 2.6213 2.1247 1.1983 0.9298 0.8673 0.6271 0.6625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -296.50075679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.91827840 PAW double counting = 445.74843234 -446.53320364 entropy T*S EENTRO = 0.00579812 eigenvalues EBANDS = -96.86653351 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.94887109 eV energy without entropy = -24.95466921 energy(sigma->0) = -24.95080380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 585 total energy-change (2. order) :-0.1320135E-01 (-0.4652426E-03) number of electron 8.9999989 magnetization 0.9960148 augmentation part 0.1952252 magnetization 0.0114400 Broyden mixing: rms(total) = 0.46000E-02 rms(broyden)= 0.45994E-02 rms(prec ) = 0.10653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2965 2.9247 2.1220 1.2159 1.2159 0.8133 0.8133 0.6360 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -296.81152719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.91935046 PAW double counting = 445.08724487 -445.87179564 entropy T*S EENTRO = 0.00579813 eigenvalues EBANDS = -96.57025705 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.96207244 eV energy without entropy = -24.96787057 energy(sigma->0) = -24.96400515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9442174E-02 (-0.3162639E-03) number of electron 8.9999989 magnetization 1.0083889 augmentation part 0.1951076 magnetization 0.0238413 Broyden mixing: rms(total) = 0.30586E-02 rms(broyden)= 0.30582E-02 rms(prec ) = 0.65923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3719 3.4065 2.2248 1.4861 1.4193 0.9047 0.9047 0.7261 0.6613 0.6138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -297.08903937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.92138654 PAW double counting = 444.57110653 -445.35534398 entropy T*S EENTRO = 0.00579815 eigenvalues EBANDS = -96.30453645 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.97151461 eV energy without entropy = -24.97731276 energy(sigma->0) = -24.97344733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 510 total energy-change (2. order) :-0.3906275E-02 (-0.2243015E-03) number of electron 8.9999989 magnetization 1.0055394 augmentation part 0.1950610 magnetization 0.0209332 Broyden mixing: rms(total) = 0.16794E-02 rms(broyden)= 0.16792E-02 rms(prec ) = 0.38828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5549 4.7647 2.6268 1.9289 1.3983 1.0858 0.8807 0.8807 0.7261 0.6163 0.6412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -297.19048976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.91939155 PAW double counting = 444.41689793 -445.20081303 entropy T*S EENTRO = 0.00579817 eigenvalues EBANDS = -96.20531972 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.97542089 eV energy without entropy = -24.98121905 energy(sigma->0) = -24.97735361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.7213436E-02 (-0.8908554E-04) number of electron 8.9999989 magnetization 0.9995573 augmentation part 0.1950541 magnetization 0.0149506 Broyden mixing: rms(total) = 0.11165E-02 rms(broyden)= 0.11164E-02 rms(prec ) = 0.24775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5864 5.3769 2.8234 1.9708 1.4542 1.1489 0.9237 0.8876 0.8876 0.7240 0.6268 0.6268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -297.19985703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.91239779 PAW double counting = 444.86294253 -445.64659936 entropy T*S EENTRO = 0.00579817 eigenvalues EBANDS = -96.19643040 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.98263432 eV energy without entropy = -24.98843249 energy(sigma->0) = -24.98456705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.3380888E-02 (-0.3536841E-04) number of electron 8.9999989 magnetization 0.9980778 augmentation part 0.1950554 magnetization 0.0134913 Broyden mixing: rms(total) = 0.98230E-03 rms(broyden)= 0.98221E-03 rms(prec ) = 0.15518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6792 5.8798 3.2477 2.0912 1.9954 1.3687 1.0862 0.8934 0.8934 0.7362 0.7093 0.6244 0.6244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 132.46426913 -Hartree energ DENC = -297.19701105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.90816426 PAW double counting = 445.16936557 -445.95300746 entropy T*S EENTRO = 0.00579818 eigenvalues EBANDS = -96.19843869 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -24.98601521 eV energy without entropy = -24.99181339 energy(sigma->0) = -24.98794794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) ---------------------------------------