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 12:57:56 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 0.512 0.490 0.527- 5 1.10 4 1.10 6 1.10 2 0.510 0.677 0.528- 3 0.515 0.350 0.526- 4 0.403 0.506 0.527- 1 1.10 5 0.566 0.508 0.621- 1 1.10 6 0.565 0.509 0.432- 1 1.10 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) 0.511634840 0.490216880 0.526710250 0.510308620 0.676749870 0.527694730 0.514989760 0.349897560 0.526230650 0.402736480 0.506243160 0.527095310 0.566055000 0.507954190 0.620712840 0.565258020 0.509074780 0.431998630 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) 0.51163484 0.49021688 0.52671025 0.51030862 0.67674987 0.52769473 0.51498976 0.34989756 0.52623065 0.40273648 0.50624316 0.52709531 0.56605500 0.50795419 0.62071284 0.56525802 0.50907478 0.43199863 position of ions in cartesian coordinates (Angst): 5.11634840 4.90216880 5.26710250 5.10308620 6.76749870 5.27694730 5.14989760 3.49897560 5.26230650 4.02736480 5.06243160 5.27095310 5.66055000 5.07954190 6.20712840 5.65258020 5.09074780 4.31998630 -------------------------------------------------------------------------------------------------------- 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 98912. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 418. 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 1104 Maximum index for augmentation-charges 484 (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) : 0.2250459E+02 (-0.2018963E+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 = 137.13201205 -Hartree energ DENC = -265.50815581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81574011 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = -0.00508411 eigenvalues EBANDS = -84.14235921 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 22.50458809 eV energy without entropy = 22.50967220 energy(sigma->0) = 22.50628280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.3761303E+02 (-0.3670432E+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 = 137.13201205 -Hartree energ DENC = -265.50815581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81574011 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00075056 eigenvalues EBANDS = -121.76122616 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -15.10844418 eV energy without entropy = -15.10919474 energy(sigma->0) = -15.10869437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.4393204E+01 (-0.4392795E+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 = 137.13201205 -Hartree energ DENC = -265.50815581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81574011 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00580396 eigenvalues EBANDS = -126.15948313 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -19.50164776 eV energy without entropy = -19.50745172 energy(sigma->0) = -19.50358241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.8692056E-01 (-0.8689390E-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 = 137.13201205 -Hartree energ DENC = -265.50815581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81574011 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579822 eigenvalues EBANDS = -126.24639794 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -19.58856831 eV energy without entropy = -19.59436653 energy(sigma->0) = -19.59050105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 579 total energy-change (2. order) :-0.1071441E-02 (-0.1071433E-02) number of electron 8.9999995 magnetization 3.7356544 augmentation part 0.2191944 magnetization 2.7475698 Broyden mixing: rms(total) = 0.14315E+01 rms(broyden)= 0.14313E+01 rms(prec ) = 0.17031E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -265.50815581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 25.81574011 PAW double counting = 117.36544724 -117.96785702 entropy T*S EENTRO = 0.00579822 eigenvalues EBANDS = -126.24746939 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -19.58963976 eV energy without entropy = -19.59543797 energy(sigma->0) = -19.59157249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) : 0.1301233E+02 (-0.4920249E+01) number of electron 8.9999993 magnetization 2.5589221 augmentation part 0.1968806 magnetization 1.5531154 Broyden mixing: rms(total) = 0.63338E+00 rms(broyden)= 0.63303E+00 rms(prec ) = 0.74606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8693 0.8693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -285.47543845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 40.04832058 PAW double counting = 228.96735523 -229.74179292 entropy T*S EENTRO = 0.00579879 eigenvalues EBANDS = -107.32840919 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -6.57730907 eV energy without entropy = -6.58310786 energy(sigma->0) = -6.57924200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.1062037E+02 (-0.7059163E+00) number of electron 8.9999993 magnetization 1.7477064 augmentation part 0.1880875 magnetization 0.7479167 Broyden mixing: rms(total) = 0.36171E+00 rms(broyden)= 0.36168E+00 rms(prec ) = 0.42673E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9055 0.9055 0.9055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -292.68791600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 31.69843275 PAW double counting = 304.41533525 -305.16922460 entropy T*S EENTRO = 0.00579927 eigenvalues EBANDS = -102.40695852 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -17.19767495 eV energy without entropy = -17.20347421 energy(sigma->0) = -17.19960804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 462 total energy-change (2. order) :-0.3729241E+01 (-0.1497071E+00) number of electron 8.9999994 magnetization 1.1452522 augmentation part 0.1857794 magnetization 0.1504902 Broyden mixing: rms(total) = 0.20773E+00 rms(broyden)= 0.20772E+00 rms(prec ) = 0.23796E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1645 1.7643 1.0868 0.6424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -295.89282730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 28.65409423 PAW double counting = 360.99713695 -361.76512804 entropy T*S EENTRO = 0.00579999 eigenvalues EBANDS = -99.87284847 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -20.92691573 eV energy without entropy = -20.93271572 energy(sigma->0) = -20.92884906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.2396594E+01 (-0.1452683E+00) number of electron 8.9999994 magnetization 1.0857661 augmentation part 0.1821394 magnetization 0.0968374 Broyden mixing: rms(total) = 0.46907E-01 rms(broyden)= 0.46838E-01 rms(prec ) = 0.63354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1217 1.8490 1.2264 0.7057 0.7057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -298.69657391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.90267138 PAW double counting = 404.44570252 -405.20477539 entropy T*S EENTRO = 0.00580073 eigenvalues EBANDS = -97.72319210 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.32350988 eV energy without entropy = -23.32931060 energy(sigma->0) = -23.32544345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.2395974E+00 (-0.1162363E-01) number of electron 8.9999994 magnetization 1.0359274 augmentation part 0.1817150 magnetization 0.0480484 Broyden mixing: rms(total) = 0.29509E-01 rms(broyden)= 0.29491E-01 rms(prec ) = 0.46298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1219 1.6344 1.6344 0.8588 0.8588 0.6232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -299.00378784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.74671347 PAW double counting = 404.78102156 -405.53925183 entropy T*S EENTRO = 0.00580079 eigenvalues EBANDS = -97.50046029 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.56310725 eV energy without entropy = -23.56890804 energy(sigma->0) = -23.56504084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.2309468E+00 (-0.2588352E-01) number of electron 8.9999994 magnetization 1.0103226 augmentation part 0.1812603 magnetization 0.0228667 Broyden mixing: rms(total) = 0.19917E-01 rms(broyden)= 0.19900E-01 rms(prec ) = 0.33644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1455 1.7955 1.7955 0.9719 0.9719 0.7128 0.6255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -299.34653194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.59661003 PAW double counting = 401.02654587 -401.78254886 entropy T*S EENTRO = 0.00580069 eigenvalues EBANDS = -97.24078678 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.79405410 eV energy without entropy = -23.79985479 energy(sigma->0) = -23.79598766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.7286769E-01 (-0.2344305E-01) number of electron 8.9999994 magnetization 1.0139466 augmentation part 0.1806923 magnetization 0.0267267 Broyden mixing: rms(total) = 0.17333E-01 rms(broyden)= 0.17311E-01 rms(prec ) = 0.29358E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1967 1.9408 1.9408 1.1688 1.1688 0.7713 0.7713 0.6151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -299.60687743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.57062317 PAW double counting = 398.06911667 -398.82346352 entropy T*S EENTRO = 0.00579997 eigenvalues EBANDS = -97.02897754 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.86692179 eV energy without entropy = -23.87272176 energy(sigma->0) = -23.86885511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 483 total energy-change (2. order) :-0.3417586E-01 (-0.6929895E-02) number of electron 8.9999994 magnetization 1.0174312 augmentation part 0.1805110 magnetization 0.0302365 Broyden mixing: rms(total) = 0.14023E-01 rms(broyden)= 0.14011E-01 rms(prec ) = 0.25835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.6922 2.6922 1.4249 1.4249 0.8506 0.8506 0.6602 0.6237 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -299.63108057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.54872294 PAW double counting = 396.28354692 -397.03727285 entropy T*S EENTRO = 0.00580018 eigenvalues EBANDS = -97.01767117 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.90109765 eV energy without entropy = -23.90689783 energy(sigma->0) = -23.90303104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 435 total energy-change (2. order) :-0.3713009E-01 (-0.7249712E-02) number of electron 8.9999994 magnetization 0.9977552 augmentation part 0.1801607 magnetization 0.0103603 Broyden mixing: rms(total) = 0.78596E-02 rms(broyden)= 0.78391E-02 rms(prec ) = 0.15321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.6891 2.6891 1.5973 1.2567 1.2567 0.8331 0.8331 0.6205 0.6512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -299.64307691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.51322691 PAW double counting = 393.99959218 -394.75278643 entropy T*S EENTRO = 0.00580052 eigenvalues EBANDS = -97.00784091 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.93822774 eV energy without entropy = -23.94402827 energy(sigma->0) = -23.94016125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.2066285E-01 (-0.8502913E-03) number of electron 8.9999994 magnetization 0.9992693 augmentation part 0.1800858 magnetization 0.0119795 Broyden mixing: rms(total) = 0.71477E-02 rms(broyden)= 0.71405E-02 rms(prec ) = 0.11664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 3.1722 3.1722 1.9706 1.1880 1.1880 0.8216 0.8216 0.7073 0.6088 0.6589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -299.72942884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.50554356 PAW double counting = 394.84348763 -395.59626570 entropy T*S EENTRO = 0.00580053 eigenvalues EBANDS = -96.93488466 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.95889060 eV energy without entropy = -23.96469112 energy(sigma->0) = -23.96082410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.4033622E-02 (-0.1720440E-03) number of electron 8.9999994 magnetization 1.0001832 augmentation part 0.1799997 magnetization 0.0129009 Broyden mixing: rms(total) = 0.34181E-02 rms(broyden)= 0.34140E-02 rms(prec ) = 0.78889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4595 3.4601 3.4601 1.9962 1.3438 1.0688 1.0688 0.8621 0.8621 0.6900 0.6357 0.6068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -299.73579154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.50049138 PAW double counting = 394.88752798 -395.64045373 entropy T*S EENTRO = 0.00580069 eigenvalues EBANDS = -96.92735589 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.96292422 eV energy without entropy = -23.96872491 energy(sigma->0) = -23.96485778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3221104E-02 (-0.8446421E-04) number of electron 8.9999994 magnetization 0.9975397 augmentation part 0.1799531 magnetization 0.0102600 Broyden mixing: rms(total) = 0.27059E-02 rms(broyden)= 0.27042E-02 rms(prec ) = 0.52891E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5293 3.7119 3.7119 2.0833 1.9626 1.2003 0.9194 0.9194 0.9457 0.9457 0.7056 0.6162 0.6295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.29445765 Ewald energy TEWEN = 137.13201205 -Hartree energ DENC = -299.77888989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.49635240 PAW double counting = 394.43101534 -395.18401746 entropy T*S EENTRO = 0.00580082 eigenvalues EBANDS = -96.88326343 atomic energy EATOM = 209.52038720 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -23.96614532 eV energy without entropy = -23.97194614 energy(sigma->0) = -23.96807893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) ---------------------------------------