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 2025.11.30 21:43:16
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 F 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
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.444 0.587 0.614- 10 1.50
2 0.426 0.405 0.203- 9 0.67 11 0.88 6 1.27
3 0.572 0.548 0.398- 6 1.42 8 1.67
4 0.387 0.675 0.337-
5 0.265 0.597 0.623-
6 0.465 0.444 0.348- 9 0.66 11 0.95 2 1.27 3 1.42
7 0.691 0.704 0.275-
8 0.725 0.554 0.484- 3 1.67
9 0.462 0.411 0.272- 6 0.66 2 0.67 11 0.71
10 0.467 0.519 0.787- 1 1.50
11 0.408 0.361 0.300- 9 0.71 2 0.88 6 0.95
12 0.337 0.713 0.678-
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.444426080 0.586505570 0.614102030
0.425678570 0.404940650 0.202542590
0.572092220 0.548340550 0.397773220
0.387308020 0.675123920 0.337014720
0.264980900 0.596970210 0.622986650
0.464711670 0.444067570 0.348106440
0.690809460 0.704262470 0.274782770
0.724794740 0.553639120 0.483583300
0.461833580 0.411432850 0.272030410
0.466797250 0.519111520 0.786826920
0.408173640 0.361061970 0.300368440
0.336784330 0.712618380 0.677724020
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
----------------------------------------------------------------------------------------
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 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 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 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
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 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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 8
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
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 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.44442608 0.58650557 0.61410203
0.42567857 0.40494065 0.20254259
0.57209222 0.54834055 0.39777322
0.38730802 0.67512392 0.33701472
0.26498090 0.59697021 0.62298665
0.46471167 0.44406757 0.34810644
0.69080946 0.70426247 0.27478277
0.72479474 0.55363912 0.48358330
0.46183358 0.41143285 0.27203041
0.46679725 0.51911152 0.78682692
0.40817364 0.36106197 0.30036844
0.33678433 0.71261838 0.67772402
position of ions in cartesian coordinates (Angst):
4.44426080 4.69204456 4.91281624
4.25678570 3.23952520 1.62034072
5.72092220 4.38672440 3.18218576
3.87308020 5.40099136 2.69611776
2.64980900 4.77576168 4.98389320
4.64711670 3.55254056 2.78485152
6.90809460 5.63409976 2.19826216
7.24794740 4.42911296 3.86866640
4.61833580 3.29146280 2.17624328
4.66797250 4.15289216 6.29461536
4.08173640 2.88849576 2.40294752
3.36784330 5.70094704 5.42179216
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 65903. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1268. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 391 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.7640972E+03 (-0.2516337E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6214.59535740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.38722171
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01602379
eigenvalues EBANDS = -654.97195759
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 764.09720749 eV
energy without entropy = 764.11323128 energy(sigma->0) = 764.10254875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.5439918E+03 (-0.5229123E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6214.59535740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.38722171
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = 0.00160198
eigenvalues EBANDS = -1198.98139604
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 220.10539480 eV
energy without entropy = 220.10379282 energy(sigma->0) = 220.10486081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.9538871E+02 (-0.9402735E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6214.59535740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.38722171
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.03302240
eigenvalues EBANDS = -1294.33547905
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 124.71668742 eV
energy without entropy = 124.74970982 energy(sigma->0) = 124.72769488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2718441E+01 (-0.2645044E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6214.59535740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.38722171
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05567930
eigenvalues EBANDS = -1297.03126340
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.99824617 eV
energy without entropy = 122.05392547 energy(sigma->0) = 122.01680594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5591537E-01 (-0.5559323E-01)
number of electron 63.0000065 magnetization
augmentation part 10.7021534 magnetization
Broyden mixing:
rms(total) = 0.59022E+01 rms(broyden)= 0.59001E+01
rms(prec ) = 0.62276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6214.59535740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.38722171
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.05579701
eigenvalues EBANDS = -1297.08706106
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.94233080 eV
energy without entropy = 121.99812781 energy(sigma->0) = 121.96092980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1619915E+02 (-0.3438123E+01)
number of electron 63.0000051 magnetization
augmentation part 9.6281007 magnetization
Broyden mixing:
rms(total) = 0.36389E+01 rms(broyden)= 0.36379E+01
rms(prec ) = 0.38175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5671
1.5671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6268.21039943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.61487930
PAW double counting = 6748.18520124 -6793.26652271
entropy T*S EENTRO = -0.05801851
eigenvalues EBANDS = -1224.85401442
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 138.14147889 eV
energy without entropy = 138.19949739 energy(sigma->0) = 138.16081839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7040738E+00 (-0.5615984E+01)
number of electron 63.0000062 magnetization
augmentation part 10.3334040 magnetization
Broyden mixing:
rms(total) = 0.17184E+01 rms(broyden)= 0.17169E+01
rms(prec ) = 0.21849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
2.1542 0.5795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6248.59646163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.97723377
PAW double counting = 10345.49365843 -10392.64500717
entropy T*S EENTRO = -0.05592399
eigenvalues EBANDS = -1241.46644780
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.43740504 eV
energy without entropy = 137.49332903 energy(sigma->0) = 137.45604637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.4392752E+01 (-0.1508736E+01)
number of electron 63.0000072 magnetization
augmentation part 10.0023415 magnetization
Broyden mixing:
rms(total) = 0.74771E+00 rms(broyden)= 0.74646E+00
rms(prec ) = 0.10326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.3212 0.5878 0.5878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6254.09047406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.63809418
PAW double counting = 13766.63206410 -13817.27838240
entropy T*S EENTRO = -0.05616051
eigenvalues EBANDS = -1229.74533749
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.83015725 eV
energy without entropy = 141.88631776 energy(sigma->0) = 141.84887742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8602316E+00 (-0.2458236E+00)
number of electron 63.0000065 magnetization
augmentation part 9.9039386 magnetization
Broyden mixing:
rms(total) = 0.30997E+00 rms(broyden)= 0.30899E+00
rms(prec ) = 0.40696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0614
2.3202 0.7593 0.5831 0.5831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6255.02403970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.79207126
PAW double counting = 14410.01227438 -14460.98399470
entropy T*S EENTRO = -0.06421717
eigenvalues EBANDS = -1227.77205862
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.69038886 eV
energy without entropy = 142.75460603 energy(sigma->0) = 142.71179458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1133322E+00 (-0.5002949E-01)
number of electron 63.0000063 magnetization
augmentation part 9.8533960 magnetization
Broyden mixing:
rms(total) = 0.14819E+00 rms(broyden)= 0.14757E+00
rms(prec ) = 0.19950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1061
2.3909 1.2806 0.6518 0.6518 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6248.23148294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.59962654
PAW double counting = 14724.00738329 -14774.82163297
entropy T*S EENTRO = -0.06825928
eigenvalues EBANDS = -1234.41226696
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.80372110 eV
energy without entropy = 142.87198038 energy(sigma->0) = 142.82647420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2083476E-01 (-0.4606370E-01)
number of electron 63.0000058 magnetization
augmentation part 9.8050850 magnetization
Broyden mixing:
rms(total) = 0.35137E+00 rms(broyden)= 0.35024E+00
rms(prec ) = 0.49195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9699
2.4461 1.1724 0.7006 0.7006 0.5409 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6242.63961043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.33511745
PAW double counting = 14902.64311593 -14953.23321876
entropy T*S EENTRO = -0.06506641
eigenvalues EBANDS = -1239.98780485
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.78288634 eV
energy without entropy = 142.84795275 energy(sigma->0) = 142.80457514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3295615E-01 (-0.1673548E+00)
number of electron 63.0000067 magnetization
augmentation part 9.9157905 magnetization
Broyden mixing:
rms(total) = 0.26105E+00 rms(broyden)= 0.25906E+00
rms(prec ) = 0.40653E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9630
2.5055 1.3342 1.0153 0.5927 0.5320 0.5320 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6241.89497225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.29524795
PAW double counting = 15000.23891118 -15050.85231871
entropy T*S EENTRO = -0.04748311
eigenvalues EBANDS = -1240.71980830
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.74993019 eV
energy without entropy = 142.79741330 energy(sigma->0) = 142.76575789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3923263E-01 (-0.1078724E-01)
number of electron 63.0000064 magnetization
augmentation part 9.9387183 magnetization
Broyden mixing:
rms(total) = 0.21193E+00 rms(broyden)= 0.21133E+00
rms(prec ) = 0.31619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
2.5538 1.4042 1.0654 0.6605 0.6605 0.3861 0.3861 0.2644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6240.75676933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.24082757
PAW double counting = 15079.12081233 -15129.66246539
entropy T*S EENTRO = -0.06011318
eigenvalues EBANDS = -1241.82348260
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.78916282 eV
energy without entropy = 142.84927600 energy(sigma->0) = 142.80920054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1962333E-01 (-0.1933175E-01)
number of electron 63.0000066 magnetization
augmentation part 9.8849173 magnetization
Broyden mixing:
rms(total) = 0.13141E+00 rms(broyden)= 0.13087E+00
rms(prec ) = 0.20812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9331
2.6592 1.6646 1.2519 0.6105 0.6105 0.6095 0.4195 0.2860 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6239.72837859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.25035959
PAW double counting = 15093.55561167 -15144.09899283
entropy T*S EENTRO = -0.05337206
eigenvalues EBANDS = -1242.84679505
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.80878615 eV
energy without entropy = 142.86215821 energy(sigma->0) = 142.82657683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1332634E-02 (-0.1580282E-02)
number of electron 63.0000063 magnetization
augmentation part 9.8804984 magnetization
Broyden mixing:
rms(total) = 0.28310E-01 rms(broyden)= 0.27143E-01
rms(prec ) = 0.51479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
2.6451 2.0003 1.0805 1.0805 0.6069 0.6069 0.6460 0.4589 0.2833 0.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6238.75680721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.20802079
PAW double counting = 15126.24427179 -15176.73824206
entropy T*S EENTRO = -0.07014516
eigenvalues EBANDS = -1243.80733278
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.81011878 eV
energy without entropy = 142.88026394 energy(sigma->0) = 142.83350050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1236452E-01 (-0.5667503E-02)
number of electron 63.0000060 magnetization
augmentation part 9.8589832 magnetization
Broyden mixing:
rms(total) = 0.12836E+00 rms(broyden)= 0.12774E+00
rms(prec ) = 0.18937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
2.6027 1.9102 1.2803 0.8383 0.8383 0.6338 0.6338 0.6223 0.4512 0.2775
0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6237.97793809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.18488700
PAW double counting = 15118.18393493 -15168.64141940
entropy T*S EENTRO = -0.07714822
eigenvalues EBANDS = -1244.60491538
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79775426 eV
energy without entropy = 142.87490248 energy(sigma->0) = 142.82347033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.5726710E-02 (-0.5302585E-02)
number of electron 63.0000064 magnetization
augmentation part 9.8786117 magnetization
Broyden mixing:
rms(total) = 0.25984E-01 rms(broyden)= 0.24190E-01
rms(prec ) = 0.39077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
2.6025 2.2900 1.6451 1.0587 0.6396 0.6396 0.7091 0.7091 0.5725 0.4391
0.2792 0.2792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6237.68878510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.19269893
PAW double counting = 15109.96080631 -15160.43183662
entropy T*S EENTRO = -0.06945362
eigenvalues EBANDS = -1244.89030234
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.80348097 eV
energy without entropy = 142.87293459 energy(sigma->0) = 142.82663218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9418107E-02 (-0.2097231E-02)
number of electron 63.0000065 magnetization
augmentation part 9.9011104 magnetization
Broyden mixing:
rms(total) = 0.11804E+00 rms(broyden)= 0.11769E+00
rms(prec ) = 0.17434E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
2.8371 2.4558 1.6179 1.3388 0.6851 0.6851 0.6945 0.6945 0.7615 0.5883
0.4413 0.2798 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6236.78772665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.16920167
PAW double counting = 15107.57115317 -15158.03510002
entropy T*S EENTRO = -0.06201011
eigenvalues EBANDS = -1245.79180861
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79406286 eV
energy without entropy = 142.85607297 energy(sigma->0) = 142.81473290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5481861E-02 (-0.4124309E-02)
number of electron 63.0000062 magnetization
augmentation part 9.8656952 magnetization
Broyden mixing:
rms(total) = 0.40276E-01 rms(broyden)= 0.38903E-01
rms(prec ) = 0.54948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0544
3.3537 2.5370 1.8231 1.3048 0.6327 0.6327 0.7884 0.7884 0.6417 0.6417
0.6209 0.4363 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6236.04834554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.16237182
PAW double counting = 15107.49241985 -15157.95733076
entropy T*S EENTRO = -0.07209522
eigenvalues EBANDS = -1246.50782884
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79954472 eV
energy without entropy = 142.87163994 energy(sigma->0) = 142.82357646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3347138E-02 (-0.9199114E-03)
number of electron 63.0000064 magnetization
augmentation part 9.8817863 magnetization
Broyden mixing:
rms(total) = 0.26895E-01 rms(broyden)= 0.26698E-01
rms(prec ) = 0.39716E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1331
3.9565 2.6461 2.1177 1.2943 1.2943 0.6455 0.6455 0.7392 0.7392 0.6626
0.6626 0.5951 0.4375 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6235.68562928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.15248920
PAW double counting = 15108.19513219 -15158.66134867
entropy T*S EENTRO = -0.06983465
eigenvalues EBANDS = -1246.86496463
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79619759 eV
energy without entropy = 142.86603223 energy(sigma->0) = 142.81947580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.5032426E-03 (-0.5419031E-04)
number of electron 63.0000063 magnetization
augmentation part 9.8802299 magnetization
Broyden mixing:
rms(total) = 0.16058E-01 rms(broyden)= 0.16037E-01
rms(prec ) = 0.22864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
5.2384 2.7239 2.0966 1.8315 1.0733 1.0733 0.6419 0.6419 0.7646 0.7646
0.6661 0.6661 0.5896 0.4376 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6235.35067242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.14942897
PAW double counting = 15108.61675381 -15159.08759628
entropy T*S EENTRO = -0.07101433
eigenvalues EBANDS = -1247.19155882
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79569434 eV
energy without entropy = 142.86670867 energy(sigma->0) = 142.81936579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6680218E-03 (-0.4208598E-03)
number of electron 63.0000062 magnetization
augmentation part 9.8690707 magnetization
Broyden mixing:
rms(total) = 0.33456E-01 rms(broyden)= 0.33205E-01
rms(prec ) = 0.48333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3033
6.1134 2.5578 2.5578 2.0700 1.2141 1.2141 0.6380 0.6380 0.7757 0.7757
0.6511 0.6511 0.7186 0.5825 0.4377 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6235.10869352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.14717923
PAW double counting = 15105.96689318 -15156.43817836
entropy T*S EENTRO = -0.07344271
eigenvalues EBANDS = -1247.42908493
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79502632 eV
energy without entropy = 142.86846903 energy(sigma->0) = 142.81950722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2978151E-03 (-0.1740081E-03)
number of electron 63.0000063 magnetization
augmentation part 9.8760642 magnetization
Broyden mixing:
rms(total) = 0.24480E-02 rms(broyden)= 0.15388E-02
rms(prec ) = 0.23267E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
6.4011 2.7621 2.7621 1.8593 1.6388 1.0408 1.0408 0.6370 0.6370 0.7913
0.7913 0.6541 0.6541 0.7371 0.5860 0.4376 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6235.04020267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.14667396
PAW double counting = 15108.38447179 -15158.85660465
entropy T*S EENTRO = -0.07171542
eigenvalues EBANDS = -1247.49765229
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79532414 eV
energy without entropy = 142.86703956 energy(sigma->0) = 142.81922928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3017168E-03 (-0.5940729E-05)
number of electron 63.0000063 magnetization
augmentation part 9.8767430 magnetization
Broyden mixing:
rms(total) = 0.33758E-02 rms(broyden)= 0.33137E-02
rms(prec ) = 0.49866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3879
6.9311 3.2187 2.6641 1.9987 1.9987 1.1480 1.1480 0.6374 0.6374 0.8367
0.7849 0.7849 0.6502 0.6502 0.6962 0.5868 0.4376 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6235.00110277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.14695464
PAW double counting = 15109.58819924 -15160.06159479
entropy T*S EENTRO = -0.07146753
eigenvalues EBANDS = -1247.53631979
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79502242 eV
energy without entropy = 142.86648995 energy(sigma->0) = 142.81884493
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----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.6359730E-04 (-0.2791242E-05)
number of electron 63.0000063 magnetization
augmentation part 9.8762533 magnetization
Broyden mixing:
rms(total) = 0.98590E-03 rms(broyden)= 0.96785E-03
rms(prec ) = 0.15317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
7.2870 3.7576 2.4813 2.4813 1.8541 1.5780 1.1169 1.1169 0.6373 0.6373
0.8856 0.7863 0.7863 0.6508 0.6508 0.7070 0.5867 0.4376 0.2800 0.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 2251.41038398
-Hartree energ DENC = -6234.97653636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.14667928
PAW double counting = 15109.10649225 -15159.57881769
entropy T*S EENTRO = -0.07178601
eigenvalues EBANDS = -1247.56142608
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79495882 eV
energy without entropy = 142.86674483 energy(sigma->0) = 142.81888749
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----------------------------------------- Iteration 1( 26) ---------------------------------------