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 2024.04.16 22:07:07
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 = 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 = 1.14 1.41 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Br 06Sep2000
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Br 06Sep2000
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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 17.95
optimisation between [QCUT,QGAM] = [ 10.23, 20.47] = [ 29.32,117.29] 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 10.233 175.082 0.20E-03 0.18E-03 0.45E-07
0 8 10.233 174.004 0.19E-03 0.18E-03 0.44E-07
1 7 10.233 54.315 0.12E-03 0.35E-03 0.82E-07
1 7 10.233 42.441 0.13E-03 0.35E-03 0.79E-07
2 7 10.233 3.596 0.22E-03 0.19E-03 0.60E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-06
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 Br 06Sep2000 :
energy of atom 1 EATOM= -368.4488
kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
PAW_PBE Sn_d 06Sep2000 :
energy of atom 2 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.541 0.608 0.532-
2 0.437 0.423 0.425- 5 2.44
3 0.396 0.659 0.308- 5 2.46
4 0.248 0.647 0.561-
5 0.385 0.566 0.443- 13 1.93 2 2.44 3 2.46
6 0.141 0.548 0.464- 9 1.09 7 1.49 8 1.50
7 0.136 0.500 0.377- 10 1.08 12 1.09 11 1.09 6 1.49
8 0.127 0.490 0.544- 14 1.08 16 1.08 15 1.09 6 1.50
9 0.114 0.609 0.463- 6 1.09
10 0.090 0.477 0.369- 7 1.08
11 0.166 0.442 0.376- 7 1.09
12 0.146 0.544 0.321- 7 1.09
13 0.443 0.597 0.534- 5 1.93
14 0.130 0.527 0.606- 8 1.08
15 0.157 0.432 0.549- 8 1.09
16 0.081 0.466 0.537- 8 1.08
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.4666666667
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 22.0000000000, 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 : 4950.0000
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.540620440 0.608367680 0.531638040
0.436950210 0.423292130 0.425118160
0.395894070 0.658738820 0.308252350
0.247566490 0.646531590 0.560582210
0.384991830 0.566230150 0.442674900
0.141102350 0.547603010 0.464365570
0.135908150 0.500230550 0.377444780
0.126706660 0.490242470 0.543916880
0.113950510 0.608747430 0.463389680
0.089660600 0.477149810 0.368999690
0.165656240 0.441824220 0.375666000
0.146163240 0.543551950 0.321317000
0.443366220 0.597024590 0.534102440
0.129956020 0.526587310 0.605550960
0.156503940 0.432054170 0.548977920
0.080608960 0.466403560 0.537481990
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.045454545 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.045454545 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 16
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 691200
max r-space proj IRMAX = 1588 max aug-charges IRDMAX= 6435
dimension x,y,z NGX = 108 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 216 NGYF= 160 NGZF= 160
support grid NGXF= 216 NGYF= 160 NGZF= 160
ions per type = 4 1 3 8
NGX,Y,Z is equivalent to a cutoff of 8.16, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.32, 17.73, 17.73 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. 35.88 24.46 24.46*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 -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= -0.111E-25a.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 = 79.90118.71 12.01 1.00
Ionic Valenz
ZVAL = 7.00 14.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.14 1.41 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 62.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 309.38 2087.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.380193 0.718460 1.966673 0.144546
Thomas-Fermi vector in A = 1.314788
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 11
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 : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.54062044 0.60836768 0.53163804
0.43695021 0.42329213 0.42511816
0.39589407 0.65873882 0.30825235
0.24756649 0.64653159 0.56058221
0.38499183 0.56623015 0.44267490
0.14110235 0.54760301 0.46436557
0.13590815 0.50023055 0.37744478
0.12670666 0.49024247 0.54391688
0.11395051 0.60874743 0.46338968
0.08966060 0.47714981 0.36899969
0.16565624 0.44182422 0.37566600
0.14616324 0.54355195 0.32131700
0.44336622 0.59702459 0.53410244
0.12995602 0.52658731 0.60555096
0.15650394 0.43205417 0.54897792
0.08060896 0.46640356 0.53748199
position of ions in cartesian coordinates (Angst):
11.89364968 9.12551520 7.97457060
9.61290462 6.34938195 6.37677240
8.70966954 9.88108230 4.62378525
5.44646278 9.69797385 8.40873315
8.46982026 8.49345225 6.64012350
3.10425170 8.21404515 6.96548355
2.98997930 7.50345825 5.66167170
2.78754652 7.35363705 8.15875320
2.50691122 9.13121145 6.95084520
1.97253320 7.15724715 5.53499535
3.64443728 6.62736330 5.63499000
3.21559128 8.15327925 4.81975500
9.75405684 8.95536885 8.01153660
2.85903244 7.89880965 9.08326440
3.44308668 6.48081255 8.23466880
1.77339712 6.99605340 8.06222985
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 89971
maximum and minimum number of plane-waves per node : 89971 89971
maximum number of plane-waves: 89971
maximum index in each direction:
IXMAX= 35 IYMAX= 24 IZMAX= 24
IXMIN= -35 IYMIN= -24 IZMIN= -24
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 144 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 279494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1890. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 71 NGY = 49 NGZ = 49
(NGX =216 NGY =160 NGZ =160)
gives a total of 170471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 62.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1483
Maximum index for augmentation-charges 2010 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.3657643E+03 (-0.1502048E+04)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5147.95688669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92211873
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = -0.03134525
eigenvalues EBANDS = -506.67229623
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.76434661 eV
energy without entropy = 365.79569186 energy(sigma->0) = 365.77479503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 141
total energy-change (2. order) :-0.3198146E+03 (-0.3128130E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5147.95688669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92211873
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01160020
eigenvalues EBANDS = -826.52979681
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.94979147 eV
energy without entropy = 45.93819128 energy(sigma->0) = 45.94592474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1071347E+03 (-0.1063568E+03)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5147.95688669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92211873
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -933.66450566
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.18492176 eV
energy without entropy = -61.19651757 energy(sigma->0) = -61.18878703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1075065E+02 (-0.1057947E+02)
number of electron 62.0000000 magnetization
augmentation part 62.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5147.95688669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92211873
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = -0.09454300
eigenvalues EBANDS = -944.30901570
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.93557062 eV
energy without entropy = -71.84102762 energy(sigma->0) = -71.90405628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 123
total energy-change (2. order) :-0.3191982E+00 (-0.3184110E+00)
number of electron 61.9999994 magnetization
augmentation part 2.4141287 magnetization
Broyden mixing:
rms(total) = 0.14444E+01 rms(broyden)= 0.14439E+01
rms(prec ) = 0.16047E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5147.95688669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.92211873
PAW double counting = 3091.84032011 -3106.15070573
entropy T*S EENTRO = -0.09336325
eigenvalues EBANDS = -944.62939365
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.25476881 eV
energy without entropy = -72.16140556 energy(sigma->0) = -72.22364773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.4795242E+01 (-0.2622074E+01)
number of electron 61.9999982 magnetization
augmentation part 2.1660771 magnetization
Broyden mixing:
rms(total) = 0.91402E+00 rms(broyden)= 0.91282E+00
rms(prec ) = 0.98090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5187.88804023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.73718658
PAW double counting = 3590.20456422 -3602.80400709
entropy T*S EENTRO = 0.03047102
eigenvalues EBANDS = -904.55284314
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.45952697 eV
energy without entropy = -67.48999799 energy(sigma->0) = -67.46968398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.1575634E+01 (-0.5799665E+00)
number of electron 61.9999984 magnetization
augmentation part 2.2351655 magnetization
Broyden mixing:
rms(total) = 0.51090E+00 rms(broyden)= 0.51086E+00
rms(prec ) = 0.53787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
0.8055 1.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5199.54407739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.90000011
PAW double counting = 3948.85686014 -3962.28904583
entropy T*S EENTRO = 0.03156390
eigenvalues EBANDS = -891.65233550
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.88389289 eV
energy without entropy = -65.91545679 energy(sigma->0) = -65.89441419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.3093306E+00 (-0.1816796E+00)
number of electron 61.9999983 magnetization
augmentation part 2.1931064 magnetization
Broyden mixing:
rms(total) = 0.24113E+00 rms(broyden)= 0.24107E+00
rms(prec ) = 0.26505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
1.8804 1.1635 0.7224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5216.07504569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.02267694
PAW double counting = 4361.45774311 -4376.29954475
entropy T*S EENTRO = 0.03634802
eigenvalues EBANDS = -874.52988164
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.57456233 eV
energy without entropy = -65.61091035 energy(sigma->0) = -65.58667834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1147590E+00 (-0.4929549E-01)
number of electron 61.9999984 magnetization
augmentation part 2.2310077 magnetization
Broyden mixing:
rms(total) = 0.11223E+00 rms(broyden)= 0.11218E+00
rms(prec ) = 0.13805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
2.2513 1.0393 1.0393 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5223.64842881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.46889042
PAW double counting = 4539.11018460 -4554.66122692
entropy T*S EENTRO = 0.04597361
eigenvalues EBANDS = -866.58833794
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.45980337 eV
energy without entropy = -65.50577697 energy(sigma->0) = -65.47512790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) : 0.4525585E-01 (-0.4247927E-01)
number of electron 61.9999984 magnetization
augmentation part 2.2131244 magnetization
Broyden mixing:
rms(total) = 0.46673E-01 rms(broyden)= 0.46656E-01
rms(prec ) = 0.66474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
2.3737 1.1013 1.1013 0.7677 0.5416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5227.70068557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.75136987
PAW double counting = 4621.42178870 -4636.97087981
entropy T*S EENTRO = 0.04500188
eigenvalues EBANDS = -862.77428426
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.41454752 eV
energy without entropy = -65.45954939 energy(sigma->0) = -65.42954814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1540772E-01 (-0.1932337E-02)
number of electron 61.9999984 magnetization
augmentation part 2.2163971 magnetization
Broyden mixing:
rms(total) = 0.31081E-01 rms(broyden)= 0.31075E-01
rms(prec ) = 0.47304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.3095 1.1377 1.1377 1.1471 0.9274 0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5230.26200432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.83070700
PAW double counting = 4642.00574593 -4657.62405794
entropy T*S EENTRO = 0.04739710
eigenvalues EBANDS = -860.21006924
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.39913979 eV
energy without entropy = -65.44653689 energy(sigma->0) = -65.41493883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.7385824E-02 (-0.1059033E-02)
number of electron 61.9999984 magnetization
augmentation part 2.2170348 magnetization
Broyden mixing:
rms(total) = 0.17837E-01 rms(broyden)= 0.17835E-01
rms(prec ) = 0.33427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
2.4386 2.4386 1.1936 1.1936 0.7973 0.7973 0.5647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5232.98265433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.86706212
PAW double counting = 4637.14656451 -4652.74510308
entropy T*S EENTRO = 0.04975648
eigenvalues EBANDS = -857.54052135
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.39175397 eV
energy without entropy = -65.44151045 energy(sigma->0) = -65.40833947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.7093861E-02 (-0.8766815E-03)
number of electron 61.9999984 magnetization
augmentation part 2.2136229 magnetization
Broyden mixing:
rms(total) = 0.25731E-01 rms(broyden)= 0.25725E-01
rms(prec ) = 0.39037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2328
2.4525 2.4525 1.2127 1.2127 0.6909 0.6909 0.6497 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5236.14968949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.92069192
PAW double counting = 4633.83142617 -4649.39052195
entropy T*S EENTRO = 0.07326980
eigenvalues EBANDS = -854.48297823
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.38466011 eV
energy without entropy = -65.45792991 energy(sigma->0) = -65.40908337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) : 0.1918303E-02 (-0.1904458E-03)
number of electron 61.9999984 magnetization
augmentation part 2.2149213 magnetization
Broyden mixing:
rms(total) = 0.20965E-01 rms(broyden)= 0.20964E-01
rms(prec ) = 0.32609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.5265 2.5265 1.1668 1.1668 0.7756 0.7756 0.5638 0.6762 0.6762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5236.40354552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.92431069
PAW double counting = 4634.05492056 -4649.62025728
entropy T*S EENTRO = 0.07185442
eigenvalues EBANDS = -854.22316635
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.38274181 eV
energy without entropy = -65.45459622 energy(sigma->0) = -65.40669328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.1363587E-02 (-0.2522641E-03)
number of electron 61.9999984 magnetization
augmentation part 2.2229289 magnetization
Broyden mixing:
rms(total) = 0.29755E-01 rms(broyden)= 0.29681E-01
rms(prec ) = 0.36417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
3.0510 2.3753 1.4202 1.1693 1.1693 0.8006 0.8006 0.5583 0.6480 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5237.49175722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.93816058
PAW double counting = 4634.89357701 -4650.44690077
entropy T*S EENTRO = 0.04234176
eigenvalues EBANDS = -853.13266844
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.38410539 eV
energy without entropy = -65.42644716 energy(sigma->0) = -65.39821931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3675336E-02 (-0.2291752E-03)
number of electron 61.9999984 magnetization
augmentation part 2.2207441 magnetization
Broyden mixing:
rms(total) = 0.16884E-01 rms(broyden)= 0.16883E-01
rms(prec ) = 0.21579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3450
2.9099 2.9099 2.1398 1.2103 1.0581 1.0581 0.7572 0.7572 0.5581 0.7184
0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5238.65237361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.95592680
PAW double counting = 4634.60475211 -4650.12771217
entropy T*S EENTRO = 0.04564689
eigenvalues EBANDS = -852.02716242
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.38778073 eV
energy without entropy = -65.43342762 energy(sigma->0) = -65.40299636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.5533906E-02 (-0.1069891E-03)
number of electron 61.9999984 magnetization
augmentation part 2.2237226 magnetization
Broyden mixing:
rms(total) = 0.21903E-01 rms(broyden)= 0.21896E-01
rms(prec ) = 0.28162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
4.4506 2.7560 2.1632 1.3272 1.1038 1.1038 0.7535 0.7535 0.8950 0.7491
0.7491 0.5578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5239.33943526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.95787349
PAW double counting = 4632.32974721 -4647.83025245
entropy T*S EENTRO = 0.04129433
eigenvalues EBANDS = -851.36568363
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.39331463 eV
energy without entropy = -65.43460896 energy(sigma->0) = -65.40707941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) :-0.4055976E-02 (-0.2222802E-03)
number of electron 61.9999984 magnetization
augmentation part 2.2148010 magnetization
Broyden mixing:
rms(total) = 0.24246E-01 rms(broyden)= 0.24166E-01
rms(prec ) = 0.30858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4394
4.5720 2.7681 2.1299 1.4952 1.2185 1.2185 0.7529 0.7529 0.9347 0.9347
0.5582 0.7010 0.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5239.73542855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.95557659
PAW double counting = 4630.96615624 -4646.44866874
entropy T*S EENTRO = 0.06797108
eigenvalues EBANDS = -851.01611890
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.39737061 eV
energy without entropy = -65.46534170 energy(sigma->0) = -65.42002764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.1201016E-02 (-0.4819076E-04)
number of electron 61.9999984 magnetization
augmentation part 2.2173075 magnetization
Broyden mixing:
rms(total) = 0.98672E-02 rms(broyden)= 0.98629E-02
rms(prec ) = 0.12609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5153
5.5014 3.0210 2.4050 1.3748 1.3748 0.7647 0.7647 1.1722 1.0556 1.0556
0.7633 0.7633 0.5580 0.6400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5239.93012715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.95302811
PAW double counting = 4631.52864928 -4647.01597138
entropy T*S EENTRO = 0.05905144
eigenvalues EBANDS = -850.80634360
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.39857163 eV
energy without entropy = -65.45762307 energy(sigma->0) = -65.41825544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 99
total energy-change (2. order) :-0.2979148E-02 (-0.1040534E-03)
number of electron 61.9999984 magnetization
augmentation part 2.2237058 magnetization
Broyden mixing:
rms(total) = 0.23469E-01 rms(broyden)= 0.23414E-01
rms(prec ) = 0.30447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
6.0195 2.8869 2.3830 1.8466 1.3836 1.3836 0.7643 0.7643 1.0294 1.0294
0.5578 0.8950 0.8248 0.6849 0.6849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.14148657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94982215
PAW double counting = 4632.25622953 -4647.75102382
entropy T*S EENTRO = 0.03917998
eigenvalues EBANDS = -850.56741372
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40155077 eV
energy without entropy = -65.44073076 energy(sigma->0) = -65.41461077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 105
total energy-change (2. order) :-0.2282570E-03 (-0.5238311E-04)
number of electron 61.9999984 magnetization
augmentation part 2.2185865 magnetization
Broyden mixing:
rms(total) = 0.30975E-02 rms(broyden)= 0.29564E-02
rms(prec ) = 0.38312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
6.4191 2.6586 2.6586 1.7471 1.7471 0.7597 0.7597 1.2464 1.2464 0.9628
0.5578 0.7765 0.7765 0.7871 0.7616 0.7616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.16434248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94790803
PAW double counting = 4631.89118779 -4647.38535066
entropy T*S EENTRO = 0.05524536
eigenvalues EBANDS = -850.55956873
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40177903 eV
energy without entropy = -65.45702439 energy(sigma->0) = -65.42019415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 87
total energy-change (2. order) :-0.6032419E-03 (-0.7205440E-05)
number of electron 61.9999984 magnetization
augmentation part 2.2199162 magnetization
Broyden mixing:
rms(total) = 0.43562E-02 rms(broyden)= 0.43535E-02
rms(prec ) = 0.56995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6479
7.1945 3.7037 2.4577 2.4577 1.5005 1.5005 0.7610 0.7610 1.1604 1.1604
0.9234 0.9234 0.5578 0.8032 0.8032 0.6729 0.6729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.21890754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94747623
PAW double counting = 4631.96013149 -4647.45581198
entropy T*S EENTRO = 0.05078327
eigenvalues EBANDS = -850.49919541
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40238227 eV
energy without entropy = -65.45316554 energy(sigma->0) = -65.41931003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.5956373E-03 (-0.5323132E-05)
number of electron 61.9999984 magnetization
augmentation part 2.2194462 magnetization
Broyden mixing:
rms(total) = 0.20092E-02 rms(broyden)= 0.20076E-02
rms(prec ) = 0.25896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6811
7.4405 4.0791 2.5381 2.5381 1.5934 1.5934 0.7608 0.7608 1.3614 1.1313
1.1313 0.8799 0.8799 0.5578 0.8205 0.8205 0.6862 0.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.22839702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94524793
PAW double counting = 4631.76679747 -4647.26471761
entropy T*S EENTRO = 0.05229615
eigenvalues EBANDS = -850.48734649
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40297791 eV
energy without entropy = -65.45527406 energy(sigma->0) = -65.42040996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2522856E-03 (-0.1021267E-05)
number of electron 61.9999984 magnetization
augmentation part 2.2191476 magnetization
Broyden mixing:
rms(total) = 0.57417E-03 rms(broyden)= 0.56755E-03
rms(prec ) = 0.74740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7321
7.6346 4.9283 2.5919 2.5919 2.1379 1.4192 1.4192 0.7608 0.7608 1.0916
1.0916 1.0901 0.9432 0.9432 0.5578 0.7936 0.7936 0.6807 0.6807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.24462256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94520045
PAW double counting = 4631.71458484 -4647.21250243
entropy T*S EENTRO = 0.05317833
eigenvalues EBANDS = -850.47221049
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40323020 eV
energy without entropy = -65.45640853 energy(sigma->0) = -65.42095631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1345300E-03 (-0.8975922E-06)
number of electron 61.9999984 magnetization
augmentation part 2.2187536 magnetization
Broyden mixing:
rms(total) = 0.14785E-02 rms(broyden)= 0.14742E-02
rms(prec ) = 0.19029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7893
7.8242 5.4411 2.9008 2.7111 2.2349 1.5626 1.5626 1.5291 0.7607 0.7607
1.1370 1.1370 0.8972 0.8972 0.5578 0.8353 0.8353 0.8328 0.6842 0.6842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.24508001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94504136
PAW double counting = 4631.64569155 -4647.14288765
entropy T*S EENTRO = 0.05439352
eigenvalues EBANDS = -850.47366517
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40336473 eV
energy without entropy = -65.45775825 energy(sigma->0) = -65.42149590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.6479037E-04 (-0.3500810E-06)
number of electron 61.9999984 magnetization
augmentation part 2.2190068 magnetization
Broyden mixing:
rms(total) = 0.18937E-03 rms(broyden)= 0.18483E-03
rms(prec ) = 0.23525E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
8.1580 5.8197 3.0895 2.7498 2.2941 2.0933 1.4275 1.4275 0.7607 0.7607
1.1847 1.1847 0.9065 0.9065 0.9677 0.9677 0.5578 0.7848 0.7848 0.6820
0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.25087070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94499139
PAW double counting = 4631.68057645 -4647.17781975
entropy T*S EENTRO = 0.05356757
eigenvalues EBANDS = -850.46701616
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40342952 eV
energy without entropy = -65.45699709 energy(sigma->0) = -65.42128537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 66
total energy-change (2. order) :-0.2257660E-04 (-0.1088178E-06)
number of electron 61.9999984 magnetization
augmentation part 2.2190116 magnetization
Broyden mixing:
rms(total) = 0.11851E-03 rms(broyden)= 0.11803E-03
rms(prec ) = 0.15815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
8.3293 6.0649 3.1784 3.1784 2.3174 1.7700 1.7700 1.5018 1.5018 0.7607
0.7607 1.1309 1.1309 0.9015 0.9015 0.9590 0.5578 0.6826 0.6826 0.8078
0.8078 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.24939417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94481902
PAW double counting = 4631.68644403 -4647.18354706
entropy T*S EENTRO = 0.05355307
eigenvalues EBANDS = -850.46846865
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40345209 eV
energy without entropy = -65.45700517 energy(sigma->0) = -65.42130312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.1271990E-04 (-0.5359311E-07)
number of electron 61.9999984 magnetization
augmentation part 2.2190042 magnetization
Broyden mixing:
rms(total) = 0.10700E-03 rms(broyden)= 0.10698E-03
rms(prec ) = 0.14059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
8.5035 6.2618 3.9072 2.8554 2.3112 2.3112 2.0602 1.4193 1.4193 0.7607
0.7607 1.1154 1.1154 1.0941 0.9082 0.9082 0.5578 0.6824 0.6824 0.9106
0.9106 0.8034 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.24924060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94477282
PAW double counting = 4631.68536829 -4647.18245508
entropy T*S EENTRO = 0.05354648
eigenvalues EBANDS = -850.46859840
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40346481 eV
energy without entropy = -65.45701130 energy(sigma->0) = -65.42131364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.6910608E-05 (-0.2939572E-07)
number of electron 61.9999984 magnetization
augmentation part 2.2190042 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.28400386
Ewald energy TEWEN = 1969.43141446
-Hartree energ DENC = -5240.24987773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.94476907
PAW double counting = 4631.68282702 -4647.17994889
entropy T*S EENTRO = 0.05338846
eigenvalues EBANDS = -850.46777132
atomic energy EATOM = 3908.09772335
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40347172 eV
energy without entropy = -65.45686018 energy(sigma->0) = -65.42126788
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0178 1.0894 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -69.3049 2 -70.1075 3 -70.3339 4 -69.8592 5-112.1262
6 -61.6221 7 -59.9706 8 -59.6692 9 -43.6012 10 -43.9617
11 -43.1649 12 -43.1688 13 -41.8576 14 -42.8624 15 -42.9272
16 -43.6072
E-fermi : -5.5978 XC(G=0): -0.7825 alpha+bet : -0.3478
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.6005 2.00000
2 -26.5649 2.00000
3 -26.5160 2.00000
4 -26.4896 2.00000
5 -26.4208 2.00000
6 -21.2462 2.00000
7 -19.6213 2.00000
8 -19.2718 2.00000
9 -18.6181 2.00000
10 -18.4712 2.00000
11 -18.0864 2.00000
12 -15.4991 2.00000
13 -12.6541 2.00000
14 -12.1617 2.00000
15 -12.0757 2.00000
16 -11.4278 2.00000
17 -10.7739 2.00000
18 -9.8794 2.00000
19 -9.7014 2.00000
20 -8.9099 2.00000
21 -8.4295 2.00000
22 -7.5493 2.00000
23 -7.1224 2.00000
24 -7.0742 2.00000
25 -6.9084 2.00000
26 -6.7796 2.00000
27 -6.6757 2.00000
28 -6.3357 2.00000
29 -5.8504 2.07048
30 -5.7714 2.01104
31 -5.7413 1.93160
32 -5.4231 -0.01312
33 -4.4667 -0.00000
34 -1.4291 -0.00000
35 -1.0878 -0.00000
36 -0.9939 -0.00000
37 -0.3863 -0.00000
38 -0.2634 0.00000
39 -0.1318 0.00000
40 0.0355 0.00000
41 0.1969 0.00000
42 0.2979 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
37.787 39.257 -0.000 0.000 -0.016 -0.000 0.000 -0.021
39.257 40.787 -0.000 0.000 -0.017 -0.000 0.000 -0.022
-0.000 -0.000 8.602 0.001 0.001 11.123 0.002 0.001
0.000 0.000 0.001 8.600 0.000 0.002 11.120 0.000
-0.016 -0.017 0.001 0.000 8.631 0.001 0.000 11.160
-0.000 -0.000 11.123 0.002 0.001 14.406 0.002 0.002
0.000 0.000 0.002 11.120 0.000 0.002 14.402 0.001
-0.021 -0.022 0.001 0.000 11.160 0.002 0.001 14.453
0.002 0.002 -0.004 -0.000 -0.000 -0.005 -0.000 -0.000
0.002 0.002 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.015 -0.016 0.000 -0.000 0.002 0.000 -0.000 0.002
0.001 0.001 -0.000 -0.004 -0.000 -0.000 -0.005 -0.000
0.023 0.024 0.000 -0.000 -0.003 0.000 -0.000 -0.003
total augmentation occupancy for first ion, spin component: 1
2.951 -1.083 0.065 0.016 1.118 -0.036 -0.017 -0.356 -0.012 -0.000 0.028 -0.006 -0.051
-1.083 1.187 -0.059 -0.018 -0.986 0.034 0.018 0.322 0.013 0.002 -0.039 0.006 0.066
0.065 -0.059 2.147 -0.029 0.006 -0.118 0.002 -0.015 -0.013 -0.001 0.002 0.000 -0.003
0.016 -0.018 -0.029 2.215 -0.007 0.002 -0.130 0.000 0.000 -0.001 -0.003 -0.016 0.001
1.118 -0.986 0.006 -0.007 2.045 -0.015 -0.000 -0.342 -0.009 0.001 0.036 -0.001 -0.065
-0.036 0.034 -0.118 0.002 -0.015 0.009 0.001 0.008 0.001 0.000 -0.001 0.000 0.001
-0.017 0.018 0.002 -0.130 -0.000 0.001 0.009 0.003 0.000 0.000 -0.000 0.001 0.000
-0.356 0.322 -0.015 0.000 -0.342 0.008 0.003 0.094 0.003 0.000 -0.011 0.001 0.019
-0.012 0.013 -0.013 0.000 -0.009 0.001 0.000 0.003 0.000 0.000 -0.000 0.000 0.001
-0.000 0.002 -0.001 -0.001 0.001 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
0.028 -0.039 0.002 -0.003 0.036 -0.001 -0.000 -0.011 -0.000 -0.000 0.001 -0.000 -0.002
-0.006 0.006 0.000 -0.016 -0.001 0.000 0.001 0.001 0.000 0.000 -0.000 0.000 0.000
-0.051 0.066 -0.003 0.001 -0.065 0.001 0.000 0.019 0.001 -0.000 -0.002 0.000 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.28400 5.28400 5.28400
Ewald 772.92227 540.08251 656.42575 31.51907 -73.58590 -7.55874
Hartree 1886.86909 1617.86479 1735.52844 70.29884 -26.26170 -10.72940
E(xc) -242.86231 -242.75618 -242.73482 -0.17669 -0.10470 0.13824
Local -3550.41096 -3064.31599 -3306.79081 -100.41809 98.28127 23.09484
n-local 233.57433 239.94371 240.61132 -1.72686 -1.55691 -0.14890
augment 156.67072 155.18011 154.34130 0.04278 -0.19442 -0.07002
Kinetic 731.18743 750.39827 757.44248 -2.18556 2.81098 -7.07724
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7654367 1.6812222 0.1076688 -2.6465071 -0.6113772 -2.3512261
in kB -2.1897837 0.5441649 0.0348494 -0.8566007 -0.1978858 -0.7610265
external PRESSURE = -0.5369232 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4950.00
direct lattice vectors reciprocal lattice vectors
22.000000000 0.000000000 0.000000000 0.045454545 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
22.000000000 15.000000000 15.000000000 0.045454545 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.193E+03 -.440E+02 -.716E+02 0.193E+03 0.439E+02 0.716E+02 -.222E+01 -.313E-01 0.117E+00 0.222E-03 -.992E-05 -.335E-04
-.144E+03 0.289E+03 0.383E+02 0.145E+03 -.291E+03 -.385E+02 -.978E+00 0.752E+00 -.367E+00 0.177E-02 0.110E-02 0.679E-03
-.438E+02 -.180E+03 0.257E+03 0.441E+02 0.181E+03 -.258E+03 -.322E+00 -.996E+00 0.102E+01 0.164E-02 -.376E-04 0.536E-03
0.418E+02 -.112E+03 -.115E+03 -.417E+02 0.112E+03 0.115E+03 -.830E+00 -.950E+00 -.120E+01 0.218E-02 0.944E-03 0.941E-03
0.681E+02 -.229E+02 -.785E+02 -.707E+02 0.274E+02 0.916E+02 0.291E+01 -.368E+01 -.115E+02 0.649E-02 0.262E-03 0.838E-03
0.968E+01 -.815E+02 0.888E+00 -.130E+02 0.809E+02 -.582E-01 0.828E+00 -.346E+00 -.854E-01 -.129E-02 -.456E-03 -.284E-03
0.516E+02 0.443E+02 0.122E+03 -.499E+02 -.445E+02 -.123E+03 0.590E+00 0.848E+00 0.161E+01 -.207E-03 -.150E-02 -.277E-02
0.721E+02 0.640E+02 -.104E+03 -.707E+02 -.641E+02 0.105E+03 0.319E+00 0.692E+00 -.203E+01 -.757E-03 -.185E-02 0.238E-02
0.468E+02 -.616E+02 0.254E+01 -.493E+02 0.671E+02 -.237E+01 0.331E+01 -.489E+01 0.768E-01 -.683E-03 0.779E-03 -.559E-04
0.685E+02 0.262E+02 0.271E+02 -.747E+02 -.282E+02 -.278E+02 0.533E+01 0.190E+01 0.841E+00 -.284E-03 -.250E-03 -.356E-03
-.236E+02 0.582E+02 0.217E+02 0.271E+02 -.629E+02 -.220E+02 -.343E+01 0.451E+01 0.177E+00 0.141E-03 -.404E-03 -.340E-03
0.850E+00 -.302E+02 0.636E+02 0.455E+00 0.338E+02 -.685E+02 -.124E+01 -.343E+01 0.450E+01 0.172E-04 -.202E-04 -.536E-03
-.249E+02 -.173E+02 -.494E+02 0.264E+02 0.178E+02 0.502E+02 -.410E+00 -.204E+00 -.929E+00 0.844E-03 0.400E-04 -.202E-04
0.136E+02 -.203E+02 -.676E+02 -.131E+02 0.237E+02 0.734E+02 -.487E+00 -.302E+01 -.519E+01 -.119E-03 -.106E-03 0.540E-03
-.213E+02 0.612E+02 -.217E+02 0.248E+02 -.659E+02 0.221E+02 -.341E+01 0.447E+01 -.512E+00 0.930E-04 -.469E-03 0.297E-03
0.717E+02 0.297E+02 -.122E+02 -.780E+02 -.319E+02 0.115E+02 0.538E+01 0.196E+01 0.339E+00 -.366E-03 -.304E-03 0.259E-03
-----------------------------------------------------------------------------------------------
-.534E+01 0.244E+01 0.132E+02 0.426E-13 0.103E-12 -.533E-14 0.534E+01 -.242E+01 -.132E+02 0.969E-02 -.227E-02 0.207E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.89365 9.12552 7.97457 -1.624840 -0.072735 0.052244
9.61290 6.34938 6.37677 0.150476 -1.172267 -0.523214
8.70967 9.88108 4.62379 -0.066226 0.246392 -0.696416
5.44646 9.69797 8.40873 -0.718286 -0.789169 -0.991982
8.46982 8.49345 6.64012 0.285544 0.848415 1.520481
3.10425 8.21405 6.96548 -2.455395 -0.921763 0.743704
2.98998 7.50346 5.66167 2.300749 0.579180 0.142057
2.78755 7.35364 8.15875 1.748280 0.594715 -0.221478
2.50691 9.13121 6.95085 0.815597 0.663920 0.253429
1.97253 7.15725 5.53500 -0.822165 -0.126515 0.187264
3.64444 6.62736 5.63499 0.029354 -0.264929 -0.148984
3.21559 8.15328 4.81976 0.066004 0.170311 -0.372935
9.75406 8.95537 8.01154 1.102870 0.303669 -0.163481
2.85903 7.89881 9.08326 0.002456 0.400177 0.603907
3.44309 6.48081 8.23467 0.060818 -0.204766 -0.088663
1.77340 6.99605 8.06223 -0.875237 -0.254635 -0.295934
-----------------------------------------------------------------------------------
total drift: 0.005637 0.014420 0.010190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -65.4034717237 eV
energy without entropy= -65.4568601804 energy(sigma->0) = -65.42126788
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.5 %
volume of typ 2: 0.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 1.451 2.736 0.003 4.190
2 1.446 2.826 0.012 4.284
3 1.446 2.817 0.011 4.274
4 1.450 2.737 0.001 4.188
5 1.105 0.758 9.945 11.809
6 0.699 1.321 0.027 2.047
7 0.678 1.534 0.026 2.238
8 0.678 1.532 0.026 2.237
9 0.164 0.002 0.000 0.167
10 0.162 0.002 0.000 0.165
11 0.164 0.002 0.000 0.167
12 0.166 0.002 0.000 0.168
13 0.109 0.001 0.000 0.109
14 0.168 0.002 0.000 0.170
15 0.164 0.002 0.000 0.166
16 0.164 0.002 0.000 0.167
--------------------------------------------------
tot 10.21 16.28 10.05 36.54
total amount of memory used by VASP MPI-rank0 279494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1890. kBytes
fftplans : 65386. kBytes
grid : 161786. kBytes
one-center: 248. kBytes
wavefun : 20184. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 200.415
User time (sec): 182.949
System time (sec): 17.466
Elapsed time (sec): 201.061
Maximum memory used (kb): 884176.
Average memory used (kb): N/A
Minor page faults: 297566
Major page faults: 0
Voluntary context switches: 6452