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 2024.08.23 00:20:58
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
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 = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.353 0.482 0.475- 2 1.60 3 1.67 7 1.91 5 1.93
2 0.415 0.530 0.524- 1 1.60
3 0.333 0.378 0.505- 6 1.42 1 1.67
4 0.586 0.484 0.497- 20 1.13 8 1.14 9 1.17 10 1.26
5 0.273 0.550 0.496- 12 1.10 11 1.10 13 1.10 1 1.93
6 0.365 0.329 0.574- 14 1.10 15 1.10 16 1.10 3 1.42
7 0.368 0.474 0.350- 18 1.10 17 1.10 19 1.10 1 1.91
8 0.572 0.413 0.517- 4 1.14
9 0.578 0.480 0.420- 4 1.17
10 0.646 0.503 0.519- 4 1.26
11 0.231 0.516 0.463- 5 1.10
12 0.265 0.554 0.568- 5 1.10
13 0.281 0.617 0.469- 5 1.10
14 0.373 0.260 0.551- 6 1.10
15 0.414 0.359 0.592- 6 1.10
16 0.333 0.328 0.634- 6 1.10
17 0.372 0.542 0.323- 7 1.10
18 0.414 0.437 0.338- 7 1.10
19 0.325 0.439 0.319- 7 1.10
20 0.539 0.520 0.517- 4 1.13
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.353371960 0.482153550 0.475489730
0.414611520 0.529838530 0.524313060
0.332919590 0.378005560 0.504766800
0.586296600 0.483510830 0.496821070
0.273112450 0.550205200 0.496104980
0.365419350 0.329259370 0.573761380
0.367719560 0.474276440 0.349665820
0.572066620 0.412783530 0.516684230
0.577751450 0.480457250 0.420010870
0.645560140 0.502749230 0.518535920
0.231226090 0.516252810 0.463119740
0.264697100 0.554082200 0.568320590
0.280990550 0.617214790 0.468524310
0.372570520 0.260103520 0.550992620
0.413978440 0.359037130 0.592084820
0.333193480 0.327802040 0.633556390
0.372293130 0.542160760 0.322973210
0.414250190 0.437212430 0.338378450
0.325326850 0.438960680 0.319357870
0.539256200 0.520134300 0.516765970
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.914E-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 = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 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)
0.35337196 0.48215355 0.47548973
0.41461152 0.52983853 0.52431306
0.33291959 0.37800556 0.50476680
0.58629660 0.48351083 0.49682107
0.27311245 0.55020520 0.49610498
0.36541935 0.32925937 0.57376138
0.36771956 0.47427644 0.34966582
0.57206662 0.41278353 0.51668423
0.57775145 0.48045725 0.42001087
0.64556014 0.50274923 0.51853592
0.23122609 0.51625281 0.46311974
0.26469710 0.55408220 0.56832059
0.28099055 0.61721479 0.46852431
0.37257052 0.26010352 0.55099262
0.41397844 0.35903713 0.59208482
0.33319348 0.32780204 0.63355639
0.37229313 0.54216076 0.32297321
0.41425019 0.43721243 0.33837845
0.32532685 0.43896068 0.31935787
0.53925620 0.52013430 0.51676597
position of ions in cartesian coordinates (Angst):
7.06743920 7.23230325 7.13234595
8.29223040 7.94757795 7.86469590
6.65839180 5.67008340 7.57150200
11.72593200 7.25266245 7.45231605
5.46224900 8.25307800 7.44157470
7.30838700 4.93889055 8.60642070
7.35439120 7.11414660 5.24498730
11.44133240 6.19175295 7.75026345
11.55502900 7.20685875 6.30016305
12.91120280 7.54123845 7.77803880
4.62452180 7.74379215 6.94679610
5.29394200 8.31123300 8.52480885
5.61981100 9.25822185 7.02786465
7.45141040 3.90155280 8.26488930
8.27956880 5.38555695 8.88127230
6.66386960 4.91703060 9.50334585
7.44586260 8.13241140 4.84459815
8.28500380 6.55818645 5.07567675
6.50653700 6.58441020 4.79036805
10.78512400 7.80201450 7.75148955
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 140 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 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1489
Maximum index for augmentation-charges 2263 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3649146E+03 (-0.9236515E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3542.65258300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.98502565
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = 0.01020240
eigenvalues EBANDS = -254.16663209
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.91460654 eV
energy without entropy = 364.90440414 energy(sigma->0) = 364.91120574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2908234E+03 (-0.2787607E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3542.65258300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.98502565
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.02836164
eigenvalues EBANDS = -544.95144945
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 74.09122513 eV
energy without entropy = 74.11958677 energy(sigma->0) = 74.10067901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1645625E+03 (-0.1636519E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3542.65258300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.98502565
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641766
eigenvalues EBANDS = -709.48592813
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47130957 eV
energy without entropy = -90.41489190 energy(sigma->0) = -90.45250368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2307081E+02 (-0.2300478E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3542.65258300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.98502565
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05480833
eigenvalues EBANDS = -732.55834873
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.54212083 eV
energy without entropy = -113.48731250 energy(sigma->0) = -113.52385139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6167154E+00 (-0.6164000E+00)
number of electron 45.0000001 magnetization
augmentation part 2.0366540 magnetization
Broyden mixing:
rms(total) = 0.18701E+01 rms(broyden)= 0.18692E+01
rms(prec ) = 0.20499E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3542.65258300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.98502565
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05492094
eigenvalues EBANDS = -733.17495149
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.15883621 eV
energy without entropy = -114.10391527 energy(sigma->0) = -114.14052923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.9443064E+01 (-0.3485995E+01)
number of electron 45.0000011 magnetization
augmentation part 1.6938749 magnetization
Broyden mixing:
rms(total) = 0.11098E+01 rms(broyden)= 0.11087E+01
rms(prec ) = 0.11858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3636.84766084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.55479279
PAW double counting = 2058.78342310 -2048.17790063
entropy T*S EENTRO = -0.03096349
eigenvalues EBANDS = -634.13315047
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.71577203 eV
energy without entropy = -104.68480854 energy(sigma->0) = -104.70545087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1107725E+01 (-0.1861339E+01)
number of electron 45.0000000 magnetization
augmentation part 1.7488042 magnetization
Broyden mixing:
rms(total) = 0.76074E+00 rms(broyden)= 0.75904E+00
rms(prec ) = 0.83713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
1.4504 0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3669.07041013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.48375425
PAW double counting = 2732.13419960 -2721.58251616
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -602.65234284
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.60804673 eV
energy without entropy = -103.55162778 energy(sigma->0) = -103.58924041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9874652E+00 (-0.5560943E+00)
number of electron 45.0000007 magnetization
augmentation part 1.6841967 magnetization
Broyden mixing:
rms(total) = 0.38302E+00 rms(broyden)= 0.38172E+00
rms(prec ) = 0.40986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2360
1.9279 1.3075 0.4725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3692.26598189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.00009042
PAW double counting = 3214.39611756 -3203.91746693
entropy T*S EENTRO = -0.03519646
eigenvalues EBANDS = -579.93383178
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.62058156 eV
energy without entropy = -102.58538510 energy(sigma->0) = -102.60884940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3027739E+00 (-0.9097335E-01)
number of electron 45.0000007 magnetization
augmentation part 1.6738622 magnetization
Broyden mixing:
rms(total) = 0.15152E+00 rms(broyden)= 0.15133E+00
rms(prec ) = 0.17405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1785
2.1211 1.3531 0.7402 0.4997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3711.79757723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.17979878
PAW double counting = 3609.77965560 -3599.26597292
entropy T*S EENTRO = -0.05053125
eigenvalues EBANDS = -561.29886817
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.31780769 eV
energy without entropy = -102.26727644 energy(sigma->0) = -102.30096394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4020285E-01 (-0.3771096E-01)
number of electron 45.0000005 magnetization
augmentation part 1.6929123 magnetization
Broyden mixing:
rms(total) = 0.96292E-01 rms(broyden)= 0.95810E-01
rms(prec ) = 0.12122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
2.1758 1.3208 0.8247 0.5789 0.5789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3718.43051332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.47730495
PAW double counting = 3685.84084606 -3675.30809006
entropy T*S EENTRO = -0.03230387
eigenvalues EBANDS = -554.96053610
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.27760484 eV
energy without entropy = -102.24530096 energy(sigma->0) = -102.26683688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.2356362E-01 (-0.1928680E-01)
number of electron 45.0000006 magnetization
augmentation part 1.6779304 magnetization
Broyden mixing:
rms(total) = 0.64174E-01 rms(broyden)= 0.63873E-01
rms(prec ) = 0.79461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
1.9336 1.9336 1.0601 1.0601 0.5221 0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3722.27060222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.60207487
PAW double counting = 3691.35048484 -3680.81457558
entropy T*S EENTRO = -0.04031544
eigenvalues EBANDS = -551.21679520
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.25404122 eV
energy without entropy = -102.21372578 energy(sigma->0) = -102.24060274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.1147372E-01 (-0.1004148E-01)
number of electron 45.0000005 magnetization
augmentation part 1.6909179 magnetization
Broyden mixing:
rms(total) = 0.53248E-01 rms(broyden)= 0.53107E-01
rms(prec ) = 0.69402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
2.2258 2.2258 1.0612 0.9819 0.9819 0.4861 0.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3727.55714475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.70481549
PAW double counting = 3669.42246529 -3658.86329906
entropy T*S EENTRO = -0.03146824
eigenvalues EBANDS = -546.05362373
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.24256749 eV
energy without entropy = -102.21109925 energy(sigma->0) = -102.23207808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.9216151E-02 (-0.1568750E-02)
number of electron 45.0000005 magnetization
augmentation part 1.6845362 magnetization
Broyden mixing:
rms(total) = 0.29677E-01 rms(broyden)= 0.29637E-01
rms(prec ) = 0.39950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
2.3855 2.3855 1.1433 1.1433 0.8859 0.8859 0.4872 0.4872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3731.93869728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.80758689
PAW double counting = 3661.70752379 -3651.14457631
entropy T*S EENTRO = -0.03836002
eigenvalues EBANDS = -541.76251592
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.23335134 eV
energy without entropy = -102.19499132 energy(sigma->0) = -102.22056467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2057521E-02 (-0.3616954E-02)
number of electron 45.0000006 magnetization
augmentation part 1.6752219 magnetization
Broyden mixing:
rms(total) = 0.47550E-01 rms(broyden)= 0.47335E-01
rms(prec ) = 0.55389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.5469 2.5469 1.1913 1.1913 1.1553 0.4987 0.4987 0.7906 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3735.56944084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.87748166
PAW double counting = 3659.25697558 -3648.68990082
entropy T*S EENTRO = -0.04850855
eigenvalues EBANDS = -538.19770340
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.23540886 eV
energy without entropy = -102.18690031 energy(sigma->0) = -102.21923934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) :-0.3870147E-02 (-0.6500428E-03)
number of electron 45.0000006 magnetization
augmentation part 1.6787217 magnetization
Broyden mixing:
rms(total) = 0.46815E-01 rms(broyden)= 0.46660E-01
rms(prec ) = 0.52594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3244
3.6768 2.4146 1.6608 1.1243 1.1243 0.7903 0.7316 0.7316 0.4949 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3738.09272704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.90446526
PAW double counting = 3653.04805563 -3642.47462581
entropy T*S EENTRO = -0.03983708
eigenvalues EBANDS = -535.72029748
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.23927901 eV
energy without entropy = -102.19944193 energy(sigma->0) = -102.22599998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) :-0.8145395E-03 (-0.1355319E-02)
number of electron 45.0000006 magnetization
augmentation part 1.6825273 magnetization
Broyden mixing:
rms(total) = 0.25736E-01 rms(broyden)= 0.25640E-01
rms(prec ) = 0.27732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
4.0461 2.3710 2.0038 1.2382 0.7800 0.7800 0.9061 0.9061 0.8128 0.4951
0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3739.78745035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.92395475
PAW double counting = 3650.46272941 -3639.88920852
entropy T*S EENTRO = -0.03563710
eigenvalues EBANDS = -534.05016924
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.24009355 eV
energy without entropy = -102.20445644 energy(sigma->0) = -102.22821451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.4682320E-02 (-0.2581560E-03)
number of electron 45.0000006 magnetization
augmentation part 1.6812046 magnetization
Broyden mixing:
rms(total) = 0.10569E-01 rms(broyden)= 0.10476E-01
rms(prec ) = 0.12460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
4.7069 2.6043 1.9480 1.9480 1.1229 1.1229 0.8362 0.8362 1.0021 0.7347
0.4951 0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3740.63105888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.92765011
PAW double counting = 3652.93438774 -3642.36235124
entropy T*S EENTRO = -0.03842753
eigenvalues EBANDS = -533.21066358
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.24477587 eV
energy without entropy = -102.20634834 energy(sigma->0) = -102.23196669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.8835800E-02 (-0.1201395E-03)
number of electron 45.0000006 magnetization
augmentation part 1.6801168 magnetization
Broyden mixing:
rms(total) = 0.18534E-01 rms(broyden)= 0.18381E-01
rms(prec ) = 0.19329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
5.4999 2.8051 2.1613 1.4477 1.4477 0.8484 0.8484 0.9499 0.9499 0.4951
0.4951 0.7755 0.7598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3741.61937903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91786663
PAW double counting = 3653.45010342 -3642.87799005
entropy T*S EENTRO = -0.04378156
eigenvalues EBANDS = -532.21611858
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.25361167 eV
energy without entropy = -102.20983011 energy(sigma->0) = -102.23901782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1088686E-02 (-0.3579255E-04)
number of electron 45.0000006 magnetization
augmentation part 1.6807518 magnetization
Broyden mixing:
rms(total) = 0.96062E-02 rms(broyden)= 0.95874E-02
rms(prec ) = 0.10471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
6.1863 3.0473 2.0409 2.0409 1.1973 1.1973 0.9174 0.9174 0.9376 0.9376
0.4951 0.4951 0.7182 0.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3741.89703746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.92161280
PAW double counting = 3653.64357213 -3643.07308869
entropy T*S EENTRO = -0.04094279
eigenvalues EBANDS = -531.94450385
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.25470036 eV
energy without entropy = -102.21375757 energy(sigma->0) = -102.24105276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2732529E-02 (-0.1058291E-03)
number of electron 45.0000006 magnetization
augmentation part 1.6794131 magnetization
Broyden mixing:
rms(total) = 0.84209E-02 rms(broyden)= 0.84067E-02
rms(prec ) = 0.93163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6111
6.8900 3.3062 2.1709 2.1709 1.2540 1.2540 0.8686 0.8686 1.0152 1.0152
0.9867 0.4950 0.4950 0.6885 0.6885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.07826620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91844833
PAW double counting = 3652.95070542 -3642.38041870
entropy T*S EENTRO = -0.04211714
eigenvalues EBANDS = -531.76147210
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.25743288 eV
energy without entropy = -102.21531574 energy(sigma->0) = -102.24339384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1406048E-02 (-0.3386672E-04)
number of electron 45.0000006 magnetization
augmentation part 1.6807110 magnetization
Broyden mixing:
rms(total) = 0.30995E-02 rms(broyden)= 0.29842E-02
rms(prec ) = 0.34206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
7.2307 3.7797 2.3900 1.9561 1.5771 1.3239 1.3239 0.8745 0.8745 1.0429
1.0429 0.9410 0.4950 0.4950 0.6674 0.6674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.04991159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91305002
PAW double counting = 3652.23813452 -3641.66701411
entropy T*S EENTRO = -0.03972537
eigenvalues EBANDS = -531.78905991
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.25883893 eV
energy without entropy = -102.21911356 energy(sigma->0) = -102.24559714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1012110E-02 (-0.1649137E-04)
number of electron 45.0000006 magnetization
augmentation part 1.6806055 magnetization
Broyden mixing:
rms(total) = 0.14272E-02 rms(broyden)= 0.14215E-02
rms(prec ) = 0.16406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6862
7.7710 4.0504 2.4214 2.0629 2.0629 1.1269 1.1269 1.1273 1.1273 0.8629
0.8629 0.8653 0.8653 0.4950 0.4950 0.6713 0.6713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.08674865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91194684
PAW double counting = 3652.75022648 -3642.17881945
entropy T*S EENTRO = -0.04028723
eigenvalues EBANDS = -531.75185653
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.25985104 eV
energy without entropy = -102.21956381 energy(sigma->0) = -102.24642197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2944359E-03 (-0.1753153E-05)
number of electron 45.0000006 magnetization
augmentation part 1.6806381 magnetization
Broyden mixing:
rms(total) = 0.28014E-02 rms(broyden)= 0.27960E-02
rms(prec ) = 0.29543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
8.1890 4.4559 2.4190 2.4190 1.6707 1.3654 1.1669 1.1669 1.0962 1.0962
0.8695 0.8695 0.9309 0.9309 0.4950 0.4950 0.6764 0.6682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.08045201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91124165
PAW double counting = 3652.67373219 -3642.10228453
entropy T*S EENTRO = -0.03989084
eigenvalues EBANDS = -531.75817944
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.26014548 eV
energy without entropy = -102.22025463 energy(sigma->0) = -102.24684853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.2393760E-03 (-0.3720990E-05)
number of electron 45.0000006 magnetization
augmentation part 1.6806355 magnetization
Broyden mixing:
rms(total) = 0.70831E-03 rms(broyden)= 0.69358E-03
rms(prec ) = 0.78593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7466
8.2653 4.9237 2.5473 2.4558 1.6065 1.6065 1.5439 1.1880 1.1880 0.8746
0.8746 1.0306 0.9558 0.9558 0.4950 0.4950 0.8264 0.7012 0.6511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.06818296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91002326
PAW double counting = 3652.72789286 -3642.15618171
entropy T*S EENTRO = -0.04018827
eigenvalues EBANDS = -531.76943553
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.26038485 eV
energy without entropy = -102.22019658 energy(sigma->0) = -102.24698876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1402524E-03 (-0.8895053E-06)
number of electron 45.0000006 magnetization
augmentation part 1.6804546 magnetization
Broyden mixing:
rms(total) = 0.65331E-03 rms(broyden)= 0.64204E-03
rms(prec ) = 0.71107E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7698
8.5432 5.2661 2.9164 2.5008 1.7690 1.5839 1.5839 1.2006 1.2006 0.8747
0.8747 0.4950 0.4950 0.9961 0.9961 0.9670 0.8944 0.8944 0.6723 0.6723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.09083063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91068309
PAW double counting = 3652.90461586 -3642.33304550
entropy T*S EENTRO = -0.04044177
eigenvalues EBANDS = -531.74719367
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.26052511 eV
energy without entropy = -102.22008334 energy(sigma->0) = -102.24704452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.6146381E-04 (-0.2745165E-06)
number of electron 45.0000006 magnetization
augmentation part 1.6804708 magnetization
Broyden mixing:
rms(total) = 0.36667E-03 rms(broyden)= 0.36628E-03
rms(prec ) = 0.40118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
8.6961 5.4270 3.2282 2.5564 2.0734 2.0734 1.6388 1.5050 1.2003 1.2003
0.8745 0.8745 0.4950 0.4950 0.9793 0.9793 0.8659 0.8659 0.9014 0.6722
0.6722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.10075371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91087400
PAW double counting = 3652.80916798 -3642.23771843
entropy T*S EENTRO = -0.04035777
eigenvalues EBANDS = -531.73748614
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.26058657 eV
energy without entropy = -102.22022880 energy(sigma->0) = -102.24713398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.5192957E-04 (-0.2376755E-06)
number of electron 45.0000006 magnetization
augmentation part 1.6804937 magnetization
Broyden mixing:
rms(total) = 0.31348E-03 rms(broyden)= 0.30969E-03
rms(prec ) = 0.32849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
8.7942 5.9328 3.8190 2.6314 2.1952 2.1952 1.5204 1.5204 1.2100 1.2100
0.8751 0.8751 1.0106 1.0106 1.0471 0.4950 0.4950 0.8509 0.8509 0.8075
0.6873 0.6614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.10979042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91095076
PAW double counting = 3652.67359987 -3642.10226219
entropy T*S EENTRO = -0.04025775
eigenvalues EBANDS = -531.72856627
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.26063850 eV
energy without entropy = -102.22038075 energy(sigma->0) = -102.24721925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1212392E-04 (-0.4105349E-07)
number of electron 45.0000006 magnetization
augmentation part 1.6805020 magnetization
Broyden mixing:
rms(total) = 0.10880E-03 rms(broyden)= 0.10855E-03
rms(prec ) = 0.12025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8255
8.7887 6.0772 3.8037 2.5666 2.3200 1.6550 1.6550 1.4534 1.4534 1.2202
1.2202 0.8750 0.8750 1.0965 1.0965 0.4950 0.4950 0.9123 0.9123 0.8350
0.8350 0.6804 0.6655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.10681148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91073980
PAW double counting = 3652.69977698 -3642.12838460
entropy T*S EENTRO = -0.04029773
eigenvalues EBANDS = -531.73136111
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.26065062 eV
energy without entropy = -102.22035289 energy(sigma->0) = -102.24721805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5128041E-05 (-0.1557361E-07)
number of electron 45.0000006 magnetization
augmentation part 1.6805020 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2303.12692079
-Hartree energ DENC = -3742.10489003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.91071001
PAW double counting = 3652.74045398 -3642.16903233
entropy T*S EENTRO = -0.04031320
eigenvalues EBANDS = -531.73327168
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.26065575 eV
energy without entropy = -102.22034255 energy(sigma->0) = -102.24721802
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.5264 2 -79.1734 3 -80.8091 4 -57.9273 5 -58.7748
6 -59.7737 7 -58.7016 8 -40.7783 9 -40.6236 10 -40.6196
11 -42.2933 12 -42.2306 13 -42.2350 14 -42.0763 15 -41.9300
16 -42.1188 17 -42.2092 18 -42.2021 19 -42.2470 20 -40.7539
E-fermi : -6.1508 XC(G=0): -0.6024 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4094 2.00000
2 -22.3855 2.00000
3 -17.7814 2.00000
4 -17.1494 2.00000
5 -16.8092 2.00000
6 -15.9602 2.00000
7 -12.6068 2.00000
8 -11.0368 2.00000
9 -11.0299 2.00000
10 -10.5174 2.00000
11 -10.3230 2.00000
12 -10.0618 2.00000
13 -9.9719 2.00000
14 -9.6901 2.00000
15 -8.9960 2.00000
16 -8.3140 2.00000
17 -8.2951 2.00000
18 -8.0993 2.00000
19 -7.8698 2.00000
20 -7.3375 2.00000
21 -6.8135 2.00003
22 -6.3324 2.02548
23 -6.1478 0.97449
24 -0.7019 0.00000
25 -0.2042 0.00000
26 -0.0585 0.00000
27 0.1481 0.00000
28 0.2918 0.00000
29 0.3392 0.00000
30 0.4693 0.00000
31 0.5874 0.00000
32 0.6891 0.00000
33 0.7334 0.00000
34 0.8096 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
19.622 27.383 -0.012 -0.004 -0.011 -0.023 -0.006 -0.021
27.383 38.220 -0.017 -0.005 -0.016 -0.032 -0.009 -0.029
-0.012 -0.017 4.357 -0.000 0.001 8.129 -0.000 0.002
-0.004 -0.005 -0.000 4.356 0.001 -0.000 8.126 0.002
-0.011 -0.016 0.001 0.001 4.357 0.002 0.002 8.128
-0.023 -0.032 8.129 -0.000 0.002 15.174 -0.000 0.004
-0.006 -0.009 -0.000 8.126 0.002 -0.000 15.168 0.003
-0.021 -0.029 0.002 0.002 8.128 0.004 0.003 15.172
total augmentation occupancy for first ion, spin component: 1
10.463 -5.232 -0.333 1.157 1.113 0.135 -0.507 -0.493
-5.232 2.815 0.315 -0.781 -0.691 -0.111 0.327 0.302
-0.333 0.315 5.311 0.236 1.101 -1.696 -0.076 -0.470
1.157 -0.781 0.236 4.382 0.667 -0.075 -1.243 -0.269
1.113 -0.691 1.101 0.667 5.163 -0.468 -0.270 -1.574
0.135 -0.111 -1.696 -0.075 -0.468 0.566 0.027 0.192
-0.507 0.327 -0.076 -1.243 -0.270 0.027 0.372 0.110
-0.493 0.302 -0.470 -0.269 -1.574 0.192 0.110 0.509
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 648.01724 932.60027 722.50874 7.86043 -261.59040 121.22700
Hartree 1129.32607 1381.27137 1231.50804 -10.53297 -190.74970 60.07966
E(xc) -171.81829 -171.70010 -171.94635 0.08929 -0.29145 0.28562
Local -2221.87416 -2753.87706 -2400.47956 4.66299 446.29692 -175.28860
n-local -62.34502 -64.75694 -62.43582 -0.40383 0.46462 0.76954
augment 7.88020 7.95633 7.69163 0.27972 0.11777 -0.02418
Kinetic 660.18686 663.34581 666.99687 -3.13335 5.60960 -8.65154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9415937 -3.4748194 -4.4709506 -1.1777172 -0.1426304 -1.6025033
in kB -3.1835597 -1.2371726 -1.5918346 -0.4193137 -0.0507821 -0.5705543
external PRESSURE = -2.0041890 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+02 -.466E+02 0.509E+02 -.412E+02 0.508E+02 -.486E+02 -.512E+01 -.407E+01 -.219E+01 0.108E-02 0.711E-03 0.556E-03
-.154E+03 -.161E+03 -.109E+03 0.181E+03 0.178E+03 0.125E+03 -.269E+02 -.174E+02 -.160E+02 0.184E-03 0.150E-03 0.174E-03
0.152E+03 0.136E+03 0.575E+02 -.177E+03 -.145E+03 -.776E+02 0.253E+02 0.916E+01 0.201E+02 0.468E-03 0.512E-03 0.818E-04
-.103E+03 -.154E+02 -.928E+01 0.104E+03 0.163E+02 0.977E+01 -.325E-01 -.183E+01 -.161E+01 -.290E-03 -.733E-05 -.293E-04
0.116E+03 -.817E+02 -.135E+02 -.116E+03 0.815E+02 0.135E+02 -.311E+00 0.125E+00 0.925E-02 0.126E-03 0.332E-03 0.186E-03
-.430E+02 0.147E+03 -.134E+03 0.466E+02 -.150E+03 0.139E+03 -.353E+01 0.352E+01 -.497E+01 0.527E-03 0.129E-04 0.460E-03
-.544E+01 -.652E+01 0.137E+03 0.541E+01 0.661E+01 -.136E+03 0.319E-01 -.680E-01 -.486E+00 0.293E-03 0.171E-03 -.588E-04
-.103E+02 0.501E+02 -.152E+02 0.978E+01 -.539E+02 0.165E+02 0.135E+01 0.453E+01 -.123E+01 -.500E-04 0.962E-05 0.212E-05
-.144E+02 0.566E+00 0.529E+02 0.145E+02 -.540E+00 -.558E+02 0.812E+00 0.197E+00 0.446E+01 -.526E-04 0.623E-05 0.593E-06
-.548E+02 -.117E+02 -.125E+02 0.546E+02 0.119E+02 0.127E+02 -.345E+01 -.765E+00 -.907E+00 -.362E-05 0.399E-05 0.865E-05
0.696E+02 0.116E+02 0.245E+02 -.738E+02 -.142E+02 -.270E+02 0.423E+01 0.254E+01 0.245E+01 -.984E-04 -.130E-05 -.431E-04
0.329E+02 -.199E+02 -.628E+02 -.337E+02 0.202E+02 0.682E+02 0.857E+00 -.326E+00 -.546E+01 0.470E-04 0.558E-04 0.149E-03
0.138E+02 -.695E+02 0.195E+02 -.130E+02 0.745E+02 -.215E+02 -.783E+00 -.508E+01 0.204E+01 0.771E-04 0.132E-03 -.140E-04
-.116E+02 0.791E+02 0.474E+01 0.124E+02 -.844E+02 -.646E+01 -.741E+00 0.531E+01 0.173E+01 0.661E-04 -.457E-04 0.398E-04
-.599E+02 0.373E+01 -.388E+02 0.648E+02 -.145E+01 0.402E+02 -.498E+01 -.229E+01 -.145E+01 0.981E-04 0.107E-03 0.420E-04
0.349E+02 0.212E+02 -.692E+02 -.381E+02 -.213E+02 0.737E+02 0.321E+01 0.130E+00 -.451E+01 0.444E-04 0.942E-05 0.978E-04
-.585E+01 -.565E+02 0.472E+02 0.635E+01 0.616E+02 -.492E+02 -.501E+00 -.511E+01 0.204E+01 0.629E-04 0.143E-03 -.163E-04
-.515E+02 0.301E+02 0.381E+02 0.562E+02 -.329E+02 -.390E+02 -.470E+01 0.279E+01 0.881E+00 0.146E-03 -.233E-04 0.808E-06
0.454E+02 0.279E+02 0.520E+02 -.497E+02 -.306E+02 -.543E+02 0.422E+01 0.267E+01 0.231E+01 -.534E-04 -.416E-04 -.903E-04
0.984E+01 -.302E+02 -.163E+02 -.129E+02 0.329E+02 0.180E+02 0.447E+01 -.231E+01 -.121E+01 -.161E-03 0.236E-04 0.958E-05
-----------------------------------------------------------------------------------------------
0.651E+01 0.828E+01 0.395E+01 -.782E-13 -.995E-13 -.249E-13 -.652E+01 -.829E+01 -.395E+01 0.251E-02 0.226E-02 0.156E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.06744 7.23230 7.13235 0.032245 0.109761 0.057586
8.29223 7.94758 7.86470 -0.077281 -0.046840 -0.057944
6.65839 5.67008 7.57150 0.008440 0.001313 0.010311
11.72593 7.25266 7.45232 0.479456 -0.930343 -1.119459
5.46225 8.25308 7.44157 0.072342 0.003213 0.004762
7.30839 4.93889 8.60642 0.038636 0.000368 0.010036
7.35439 7.11415 5.24499 -0.000362 0.020553 0.006588
11.44133 6.19175 7.75026 0.838451 0.817893 0.007095
11.55503 7.20686 6.30016 0.942713 0.223749 1.464166
12.91120 7.54124 7.77804 -3.649881 -0.494640 -0.796289
4.62452 7.74379 6.94680 0.014951 -0.018826 -0.004362
5.29394 8.31123 8.52481 0.004616 -0.004608 -0.026690
5.61981 9.25822 7.02786 -0.003659 -0.041081 0.013244
7.45141 3.90155 8.26489 -0.001317 0.008337 0.007045
8.27957 5.38556 8.88127 -0.062537 -0.010793 -0.033726
6.66387 4.91703 9.50335 -0.000118 0.000897 -0.003404
7.44586 8.13241 4.84460 -0.001235 -0.019310 0.015212
8.28500 6.55819 5.07568 0.005684 -0.004364 -0.015938
6.50654 6.58441 4.79037 -0.001686 -0.000273 0.009044
10.78512 7.80201 7.75149 1.360541 0.384994 0.452723
-----------------------------------------------------------------------------------
total drift: 0.000844 -0.009824 0.000796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -102.2606557520 eV
energy without entropy= -102.2203425483 energy(sigma->0) = -102.24721802
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.681 0.984 0.330 1.995
2 1.283 2.777 0.007 4.067
3 1.246 2.912 0.012 4.170
4 0.655 1.406 0.017 2.078
5 0.676 1.475 0.017 2.168
6 0.668 1.450 0.040 2.157
7 0.675 1.481 0.017 2.173
8 0.157 0.002 0.000 0.159
9 0.152 0.002 0.000 0.154
10 0.134 0.001 0.000 0.135
11 0.161 0.002 0.000 0.164
12 0.161 0.002 0.000 0.164
13 0.161 0.002 0.000 0.164
14 0.166 0.002 0.000 0.168
15 0.165 0.002 0.000 0.167
16 0.165 0.002 0.000 0.167
17 0.161 0.002 0.000 0.164
18 0.161 0.002 0.000 0.164
19 0.161 0.002 0.000 0.164
20 0.154 0.002 0.000 0.156
--------------------------------------------------
tot 7.94 12.51 0.44 20.90
total amount of memory used by VASP MPI-rank0 349495. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1813. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 59.838
User time (sec): 55.594
System time (sec): 4.244
Elapsed time (sec): 60.964
Maximum memory used (kb): 1151332.
Average memory used (kb): N/A
Minor page faults: 168136
Major page faults: 0
Voluntary context switches: 6089