./iterations/neb0_image01_iter59_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:13:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.240 0.472- 5 1.64 6 1.65
2 0.552 0.475 0.368- 6 1.64 8 1.64
3 0.333 0.380 0.658- 5 1.64 7 1.65
4 0.270 0.644 0.619- 18 0.96 7 1.66
5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.530 0.638 0.374- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.319 0.125 0.642- 5 1.49
10 0.213 0.260 0.465- 5 1.49
11 0.671 0.257 0.325- 6 1.48
12 0.683 0.356 0.551- 6 1.49
13 0.120 0.491 0.746- 7 1.49
14 0.341 0.544 0.847- 7 1.49
15 0.388 0.670 0.346- 8 1.48
16 0.618 0.703 0.274- 8 1.49
17 0.566 0.691 0.510- 8 1.50
18 0.347 0.703 0.620- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467747700 0.240396460 0.472369870
0.551645420 0.475194520 0.368285840
0.333353220 0.379662650 0.658283900
0.269964900 0.644199050 0.619438880
0.328407320 0.248964450 0.559105610
0.598438410 0.331319010 0.430898770
0.264886820 0.514994230 0.722768120
0.529623200 0.637980840 0.374279190
0.319311760 0.125297200 0.641592640
0.213190540 0.260217440 0.465049880
0.671162110 0.256568880 0.325375500
0.682794740 0.355557660 0.551465040
0.120110710 0.491034280 0.745891670
0.341194310 0.544470720 0.847069870
0.387577590 0.670346040 0.345651350
0.618391190 0.702935950 0.273666940
0.565649840 0.690616120 0.510238010
0.346636390 0.702762440 0.619626900
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.46774770 0.24039646 0.47236987
0.55164542 0.47519452 0.36828584
0.33335322 0.37966265 0.65828390
0.26996490 0.64419905 0.61943888
0.32840732 0.24896445 0.55910561
0.59843841 0.33131901 0.43089877
0.26488682 0.51499423 0.72276812
0.52962320 0.63798084 0.37427919
0.31931176 0.12529720 0.64159264
0.21319054 0.26021744 0.46504988
0.67116211 0.25656888 0.32537550
0.68279474 0.35555766 0.55146504
0.12011071 0.49103428 0.74589167
0.34119431 0.54447072 0.84706987
0.38757759 0.67034604 0.34565135
0.61839119 0.70293595 0.27366694
0.56564984 0.69061612 0.51023801
0.34663639 0.70276244 0.61962690
position of ions in cartesian coordinates (Angst):
4.67747700 2.40396460 4.72369870
5.51645420 4.75194520 3.68285840
3.33353220 3.79662650 6.58283900
2.69964900 6.44199050 6.19438880
3.28407320 2.48964450 5.59105610
5.98438410 3.31319010 4.30898770
2.64886820 5.14994230 7.22768120
5.29623200 6.37980840 3.74279190
3.19311760 1.25297200 6.41592640
2.13190540 2.60217440 4.65049880
6.71162110 2.56568880 3.25375500
6.82794740 3.55557660 5.51465040
1.20110710 4.91034280 7.45891670
3.41194310 5.44470720 8.47069870
3.87577590 6.70346040 3.45651350
6.18391190 7.02935950 2.73666940
5.65649840 6.90616120 5.10238010
3.46636390 7.02762440 6.19626900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3666916E+03 (-0.1429824E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2671.67894142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00538764
eigenvalues EBANDS = -271.48863104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.69156259 eV
energy without entropy = 366.69695024 energy(sigma->0) = 366.69335847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632386E+03 (-0.3498114E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2671.67894142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00224983
eigenvalues EBANDS = -634.73486493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45296618 eV
energy without entropy = 3.45071635 energy(sigma->0) = 3.45221624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9908032E+02 (-0.9873761E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2671.67894142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997973
eigenvalues EBANDS = -733.83291516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62735415 eV
energy without entropy = -95.64733388 energy(sigma->0) = -95.63401406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4573591E+01 (-0.4563943E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2671.67894142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02515975
eigenvalues EBANDS = -738.41168642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20094540 eV
energy without entropy = -100.22610515 energy(sigma->0) = -100.20933198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9150643E-01 (-0.9145255E-01)
number of electron 50.0000093 magnetization
augmentation part 2.6732138 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2671.67894142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87757413
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02475736
eigenvalues EBANDS = -738.50279047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29245183 eV
energy without entropy = -100.31720919 energy(sigma->0) = -100.30070428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8618828E+01 (-0.3116866E+01)
number of electron 50.0000078 magnetization
augmentation part 2.1097651 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2774.66580595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63743613
PAW double counting = 3102.54360111 -3040.95793390
entropy T*S EENTRO = 0.01751383
eigenvalues EBANDS = -632.14571638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67362338 eV
energy without entropy = -91.69113721 energy(sigma->0) = -91.67946132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8113828E+00 (-0.1828103E+00)
number of electron 50.0000076 magnetization
augmentation part 2.0232330 magnetization
Broyden mixing:
rms(total) = 0.48382E+00 rms(broyden)= 0.48375E+00
rms(prec ) = 0.59017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.1386 1.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2800.76711226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71912530
PAW double counting = 4721.81404537 -4660.33855599
entropy T*S EENTRO = 0.01643106
eigenvalues EBANDS = -607.20345579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86224054 eV
energy without entropy = -90.87867159 energy(sigma->0) = -90.86771756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811671E+00 (-0.5554786E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0460844 magnetization
Broyden mixing:
rms(total) = 0.16823E+00 rms(broyden)= 0.16822E+00
rms(prec ) = 0.22892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2068 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2815.78998272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95848353
PAW double counting = 5434.77164372 -5373.29884840
entropy T*S EENTRO = 0.01588031
eigenvalues EBANDS = -593.03553170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48107347 eV
energy without entropy = -90.49695379 energy(sigma->0) = -90.48636691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8585651E-01 (-0.1376078E-01)
number of electron 50.0000077 magnetization
augmentation part 2.0495278 magnetization
Broyden mixing:
rms(total) = 0.42919E-01 rms(broyden)= 0.42895E-01
rms(prec ) = 0.85294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.3677 1.1085 1.1085 1.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2831.87466246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99282313
PAW double counting = 5743.87638385 -5682.45905654
entropy T*S EENTRO = 0.01568298
eigenvalues EBANDS = -577.84366970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39521696 eV
energy without entropy = -90.41089994 energy(sigma->0) = -90.40044462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5685501E-02 (-0.4595094E-02)
number of electron 50.0000076 magnetization
augmentation part 2.0385620 magnetization
Broyden mixing:
rms(total) = 0.31699E-01 rms(broyden)= 0.31686E-01
rms(prec ) = 0.54028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.2810 2.2810 0.9078 1.1158 1.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2840.58767033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35726519
PAW double counting = 5777.53980502 -5716.13696088
entropy T*S EENTRO = 0.01546642
eigenvalues EBANDS = -569.47471866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38953146 eV
energy without entropy = -90.40499788 energy(sigma->0) = -90.39468693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3787964E-02 (-0.6843999E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0406288 magnetization
Broyden mixing:
rms(total) = 0.14514E-01 rms(broyden)= 0.14513E-01
rms(prec ) = 0.32855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.6866 1.9478 1.0545 1.1342 1.2291 1.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2841.71198494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31504888
PAW double counting = 5726.79935783 -5665.36456233
entropy T*S EENTRO = 0.01534570
eigenvalues EBANDS = -568.34380635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39331942 eV
energy without entropy = -90.40866512 energy(sigma->0) = -90.39843466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3460906E-02 (-0.6778805E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0449410 magnetization
Broyden mixing:
rms(total) = 0.12455E-01 rms(broyden)= 0.12445E-01
rms(prec ) = 0.22795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.6897 2.5625 0.9522 1.1322 1.1322 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2844.09830644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38399009
PAW double counting = 5724.02082039 -5662.57279630
entropy T*S EENTRO = 0.01526583
eigenvalues EBANDS = -566.04303567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39678033 eV
energy without entropy = -90.41204616 energy(sigma->0) = -90.40186894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2830429E-02 (-0.1209750E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0443506 magnetization
Broyden mixing:
rms(total) = 0.78489E-02 rms(broyden)= 0.78482E-02
rms(prec ) = 0.14799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6681
3.4448 2.5115 2.0634 0.9286 1.0888 1.0888 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2844.96703730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36735300
PAW double counting = 5703.96114704 -5642.50934823
entropy T*S EENTRO = 0.01526603
eigenvalues EBANDS = -565.16427307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39961076 eV
energy without entropy = -90.41487679 energy(sigma->0) = -90.40469944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2938890E-02 (-0.1651094E-03)
number of electron 50.0000077 magnetization
augmentation part 2.0425404 magnetization
Broyden mixing:
rms(total) = 0.62018E-02 rms(broyden)= 0.61979E-02
rms(prec ) = 0.96279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
4.3925 2.5413 2.3156 1.1456 1.1456 1.0774 0.9022 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.44475932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40502406
PAW double counting = 5716.36317698 -5654.91288790
entropy T*S EENTRO = 0.01522932
eigenvalues EBANDS = -563.72561455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40254965 eV
energy without entropy = -90.41777896 energy(sigma->0) = -90.40762609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2189205E-02 (-0.4626506E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0415989 magnetization
Broyden mixing:
rms(total) = 0.44049E-02 rms(broyden)= 0.44034E-02
rms(prec ) = 0.64388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7440
5.0478 2.6540 2.3260 1.0583 1.0583 1.3155 1.0814 1.0814 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.93013026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41642431
PAW double counting = 5719.97081342 -5658.52324046
entropy T*S EENTRO = 0.01519703
eigenvalues EBANDS = -563.25108468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40473885 eV
energy without entropy = -90.41993589 energy(sigma->0) = -90.40980453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1117578E-02 (-0.6133167E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0432371 magnetization
Broyden mixing:
rms(total) = 0.34616E-02 rms(broyden)= 0.34581E-02
rms(prec ) = 0.48827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
5.6183 2.8930 2.6379 1.6493 0.9825 0.9825 1.1300 1.1300 1.0447 1.0447
0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.89372056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40591640
PAW double counting = 5715.55417596 -5654.10288725
entropy T*S EENTRO = 0.01518578
eigenvalues EBANDS = -563.28180854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40585643 eV
energy without entropy = -90.42104221 energy(sigma->0) = -90.41091836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 742
total energy-change (2. order) :-0.9326272E-03 (-0.1795677E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0434235 magnetization
Broyden mixing:
rms(total) = 0.21979E-02 rms(broyden)= 0.21972E-02
rms(prec ) = 0.28413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
6.2283 2.9590 2.5048 1.9626 0.9721 0.9721 1.1239 1.1239 0.9849 0.9849
0.9457 0.8399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.96722892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40482898
PAW double counting = 5716.77813540 -5655.32692693
entropy T*S EENTRO = 0.01519298
eigenvalues EBANDS = -563.20807234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40678906 eV
energy without entropy = -90.42198203 energy(sigma->0) = -90.41185338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1687991E-03 (-0.4402170E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0434098 magnetization
Broyden mixing:
rms(total) = 0.14857E-02 rms(broyden)= 0.14853E-02
rms(prec ) = 0.19701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
6.6007 3.3572 2.4649 2.2929 1.4562 0.9736 0.9736 1.1330 1.1330 1.0825
1.0825 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.91505699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40134251
PAW double counting = 5716.08843557 -5654.63673322
entropy T*S EENTRO = 0.01519269
eigenvalues EBANDS = -563.25742019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40695786 eV
energy without entropy = -90.42215054 energy(sigma->0) = -90.41202209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.2627698E-03 (-0.5303278E-05)
number of electron 50.0000077 magnetization
augmentation part 2.0429944 magnetization
Broyden mixing:
rms(total) = 0.35687E-03 rms(broyden)= 0.35542E-03
rms(prec ) = 0.57218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9104
7.2890 3.9276 2.6405 2.3040 1.5922 0.9623 0.9623 1.1101 1.1101 1.0780
1.0780 0.9660 0.8631 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.92981918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40224201
PAW double counting = 5717.96656610 -5656.51528575
entropy T*S EENTRO = 0.01519055
eigenvalues EBANDS = -563.24339613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40722063 eV
energy without entropy = -90.42241118 energy(sigma->0) = -90.41228415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5827288E-04 (-0.5170064E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0429541 magnetization
Broyden mixing:
rms(total) = 0.41254E-03 rms(broyden)= 0.41243E-03
rms(prec ) = 0.54635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
7.4683 4.0761 2.6489 2.2791 1.9073 0.9816 0.9816 1.1350 1.1350 1.1661
1.1661 0.9835 0.9835 0.9356 0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.92064510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40195074
PAW double counting = 5718.08186316 -5656.63068796
entropy T*S EENTRO = 0.01519000
eigenvalues EBANDS = -563.25223151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40727890 eV
energy without entropy = -90.42246890 energy(sigma->0) = -90.41234223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4418896E-04 (-0.4716737E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0429301 magnetization
Broyden mixing:
rms(total) = 0.30620E-03 rms(broyden)= 0.30614E-03
rms(prec ) = 0.38475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9914
7.7656 4.7617 2.7495 2.7495 2.0129 1.6009 0.9758 0.9758 1.1593 1.1593
1.1430 1.1430 0.9435 0.9435 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.91794629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40215741
PAW double counting = 5717.81091792 -5656.35989350
entropy T*S EENTRO = 0.01518995
eigenvalues EBANDS = -563.25503036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40732309 eV
energy without entropy = -90.42251304 energy(sigma->0) = -90.41238641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2084366E-04 (-0.3963242E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0429800 magnetization
Broyden mixing:
rms(total) = 0.21479E-03 rms(broyden)= 0.21471E-03
rms(prec ) = 0.26829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.7988 4.8005 2.8074 2.8074 2.1073 1.7412 0.9814 0.9814 1.1397 1.1397
1.1031 1.1031 0.9583 0.9583 0.9119 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.90406577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40146288
PAW double counting = 5717.19371469 -5655.74259833
entropy T*S EENTRO = 0.01518908
eigenvalues EBANDS = -563.26832826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40734393 eV
energy without entropy = -90.42253302 energy(sigma->0) = -90.41240696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2291044E-05 (-0.1298243E-06)
number of electron 50.0000077 magnetization
augmentation part 2.0429800 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 877.26213058
-Hartree energ DENC = -2846.90375852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40141298
PAW double counting = 5717.08079730 -5655.62965372
entropy T*S EENTRO = 0.01518809
eigenvalues EBANDS = -563.26861413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40734622 eV
energy without entropy = -90.42253432 energy(sigma->0) = -90.41240892
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6423 2 -79.6963 3 -79.6841 4 -79.6425 5 -93.1182
6 -93.0864 7 -93.0194 8 -92.7997 9 -39.6522 10 -39.6332
11 -39.6320 12 -39.6182 13 -39.6461 14 -39.6617 15 -39.7290
16 -39.7089 17 -39.8156 18 -44.0260
E-fermi : -5.7738 XC(G=0): -2.6514 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2192 2.00000
2 -24.0157 2.00000
3 -23.6738 2.00000
4 -23.3320 2.00000
5 -14.0639 2.00000
6 -13.4620 2.00000
7 -12.6078 2.00000
8 -11.5817 2.00000
9 -10.5434 2.00000
10 -9.7908 2.00000
11 -9.4423 2.00000
12 -9.3235 2.00000
13 -8.9828 2.00000
14 -8.6037 2.00000
15 -8.4682 2.00000
16 -8.2068 2.00000
17 -7.8696 2.00000
18 -7.6756 2.00000
19 -7.1003 2.00000
20 -6.9302 2.00000
21 -6.7237 2.00000
22 -6.5269 2.00000
23 -6.3441 2.00042
24 -6.1974 2.01072
25 -5.9384 1.99140
26 0.0158 0.00000
27 0.0287 0.00000
28 0.5655 0.00000
29 0.6455 0.00000
30 0.7139 0.00000
31 1.1466 0.00000
32 1.3801 0.00000
33 1.5186 0.00000
34 1.6242 0.00000
35 1.7127 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0162 2.00000
3 -23.6742 2.00000
4 -23.3325 2.00000
5 -14.0642 2.00000
6 -13.4622 2.00000
7 -12.6082 2.00000
8 -11.5822 2.00000
9 -10.5430 2.00000
10 -9.7907 2.00000
11 -9.4443 2.00000
12 -9.3243 2.00000
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14 -8.6043 2.00000
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16 -8.2068 2.00000
17 -7.8708 2.00000
18 -7.6761 2.00000
19 -7.1028 2.00000
20 -6.9317 2.00000
21 -6.7246 2.00000
22 -6.5278 2.00000
23 -6.3461 2.00040
24 -6.1935 2.01149
25 -5.9422 2.00003
26 0.0388 0.00000
27 0.1510 0.00000
28 0.5607 0.00000
29 0.6731 0.00000
30 0.7626 0.00000
31 0.9466 0.00000
32 1.2851 0.00000
33 1.4500 0.00000
34 1.6677 0.00000
35 1.6948 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0162 2.00000
3 -23.6742 2.00000
4 -23.3325 2.00000
5 -14.0637 2.00000
6 -13.4620 2.00000
7 -12.6099 2.00000
8 -11.5824 2.00000
9 -10.5407 2.00000
10 -9.7908 2.00000
11 -9.4423 2.00000
12 -9.3266 2.00000
13 -8.9824 2.00000
14 -8.6032 2.00000
15 -8.4725 2.00000
16 -8.2086 2.00000
17 -7.8727 2.00000
18 -7.6755 2.00000
19 -7.0992 2.00000
20 -6.9318 2.00000
21 -6.7210 2.00000
22 -6.5320 2.00000
23 -6.3421 2.00044
24 -6.1978 2.01065
25 -5.9325 1.97679
26 0.0039 0.00000
27 0.0637 0.00000
28 0.5067 0.00000
29 0.6646 0.00000
30 0.9453 0.00000
31 0.9928 0.00000
32 1.1244 0.00000
33 1.5146 0.00000
34 1.5759 0.00000
35 1.7007 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0162 2.00000
3 -23.6742 2.00000
4 -23.3324 2.00000
5 -14.0643 2.00000
6 -13.4620 2.00000
7 -12.6082 2.00000
8 -11.5825 2.00000
9 -10.5432 2.00000
10 -9.7915 2.00000
11 -9.4440 2.00000
12 -9.3237 2.00000
13 -8.9824 2.00000
14 -8.6033 2.00000
15 -8.4685 2.00000
16 -8.2078 2.00000
17 -7.8706 2.00000
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19 -7.1022 2.00000
20 -6.9286 2.00000
21 -6.7239 2.00000
22 -6.5283 2.00000
23 -6.3460 2.00040
24 -6.1982 2.01057
25 -5.9396 1.99409
26 0.0434 0.00000
27 0.1513 0.00000
28 0.4770 0.00000
29 0.7018 0.00000
30 0.7586 0.00000
31 1.0235 0.00000
32 1.2421 0.00000
33 1.4249 0.00000
34 1.5993 0.00000
35 1.7236 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2197 2.00000
2 -24.0162 2.00000
3 -23.6742 2.00000
4 -23.3324 2.00000
5 -14.0636 2.00000
6 -13.4619 2.00000
7 -12.6100 2.00000
8 -11.5822 2.00000
9 -10.5400 2.00000
10 -9.7903 2.00000
11 -9.4439 2.00000
12 -9.3269 2.00000
13 -8.9818 2.00000
14 -8.6030 2.00000
15 -8.4719 2.00000
16 -8.2079 2.00000
17 -7.8732 2.00000
18 -7.6753 2.00000
19 -7.1012 2.00000
20 -6.9326 2.00000
21 -6.7210 2.00000
22 -6.5321 2.00000
23 -6.3435 2.00042
24 -6.1928 2.01162
25 -5.9357 1.98482
26 0.0284 0.00000
27 0.1433 0.00000
28 0.5902 0.00000
29 0.7012 0.00000
30 0.8388 0.00000
31 1.0319 0.00000
32 1.2018 0.00000
33 1.3086 0.00000
34 1.5452 0.00000
35 1.5768 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0161 2.00000
3 -23.6742 2.00000
4 -23.3326 2.00000
5 -14.0637 2.00000
6 -13.4617 2.00000
7 -12.6101 2.00000
8 -11.5825 2.00000
9 -10.5402 2.00000
10 -9.7912 2.00000
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13 -8.9815 2.00000
14 -8.6021 2.00000
15 -8.4726 2.00000
16 -8.2090 2.00000
17 -7.8732 2.00000
18 -7.6758 2.00000
19 -7.1002 2.00000
20 -6.9296 2.00000
21 -6.7204 2.00000
22 -6.5327 2.00000
23 -6.3433 2.00043
24 -6.1977 2.01067
25 -5.9324 1.97641
26 0.0748 0.00000
27 0.1138 0.00000
28 0.4927 0.00000
29 0.7018 0.00000
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31 1.0283 0.00000
32 1.1679 0.00000
33 1.3781 0.00000
34 1.5040 0.00000
35 1.7321 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2196 2.00000
2 -24.0162 2.00000
3 -23.6741 2.00000
4 -23.3325 2.00000
5 -14.0642 2.00000
6 -13.4620 2.00000
7 -12.6084 2.00000
8 -11.5823 2.00000
9 -10.5424 2.00000
10 -9.7910 2.00000
11 -9.4454 2.00000
12 -9.3241 2.00000
13 -8.9819 2.00000
14 -8.6031 2.00000
15 -8.4680 2.00000
16 -8.2072 2.00000
17 -7.8713 2.00000
18 -7.6762 2.00000
19 -7.1040 2.00000
20 -6.9295 2.00000
21 -6.7236 2.00000
22 -6.5287 2.00000
23 -6.3474 2.00038
24 -6.1933 2.01153
25 -5.9424 2.00053
26 0.0528 0.00000
27 0.2481 0.00000
28 0.6070 0.00000
29 0.6664 0.00000
30 0.8337 0.00000
31 0.9715 0.00000
32 1.1947 0.00000
33 1.3035 0.00000
34 1.4488 0.00000
35 1.5980 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2193 2.00000
2 -24.0158 2.00000
3 -23.6738 2.00000
4 -23.3321 2.00000
5 -14.0635 2.00000
6 -13.4616 2.00000
7 -12.6098 2.00000
8 -11.5820 2.00000
9 -10.5392 2.00000
10 -9.7904 2.00000
11 -9.4447 2.00000
12 -9.3265 2.00000
13 -8.9805 2.00000
14 -8.6015 2.00000
15 -8.4715 2.00000
16 -8.2080 2.00000
17 -7.8733 2.00000
18 -7.6750 2.00000
19 -7.1017 2.00000
20 -6.9298 2.00000
21 -6.7197 2.00000
22 -6.5327 2.00000
23 -6.3441 2.00042
24 -6.1922 2.01175
25 -5.9352 1.98358
26 0.0823 0.00000
27 0.1929 0.00000
28 0.5835 0.00000
29 0.6334 0.00000
30 0.9366 0.00000
31 1.1074 0.00000
32 1.1761 0.00000
33 1.3135 0.00000
34 1.5057 0.00000
35 1.5877 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
13.671 -16.750 -0.047 -0.022 0.005 0.059 0.028 -0.006
-16.750 20.553 0.059 0.028 -0.006 -0.075 -0.035 0.007
-0.047 0.059 -10.242 0.010 -0.036 12.650 -0.014 0.048
-0.022 0.028 0.010 -10.241 0.059 -0.014 12.650 -0.079
0.005 -0.006 -0.036 0.059 -10.337 0.048 -0.079 12.777
0.059 -0.075 12.650 -0.014 0.048 -15.544 0.018 -0.065
0.028 -0.035 -0.014 12.650 -0.079 0.018 -15.543 0.107
-0.006 0.007 0.048 -0.079 12.777 -0.065 0.107 -15.715
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.163 0.075 -0.016 0.066 0.030 -0.006
0.571 0.140 0.152 0.071 -0.015 0.030 0.014 -0.003
0.163 0.152 2.270 -0.020 0.071 0.282 -0.014 0.049
0.075 0.071 -0.020 2.285 -0.119 -0.014 0.284 -0.082
-0.016 -0.015 0.071 -0.119 2.457 0.049 -0.082 0.412
0.066 0.030 0.282 -0.014 0.049 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.049 -0.082 0.412 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 0.00793 1001.52845 -124.27631 -58.94404 -27.24713 -578.97582
Hartree 735.97363 1415.54840 695.39644 -60.45091 -13.84197 -424.21510
E(xc) -204.19492 -203.45189 -204.46578 0.08174 -0.00674 -0.28313
Local -1313.86739 -2967.72688 -1168.23649 128.07575 39.84164 992.77630
n-local 17.21388 16.34889 15.69696 0.37219 -0.50131 -0.12313
augment 7.09021 6.35214 8.32529 -0.65406 0.13985 0.35722
Kinetic 747.40996 720.69903 767.06528 -8.28812 1.57785 10.22121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8336472 -3.1688035 -2.9615456 0.1925518 -0.0377947 -0.2424409
in kB -4.5400052 -5.0769852 -4.7449212 0.3085022 -0.0605538 -0.3884333
external PRESSURE = -4.7873039 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.319E+02 0.186E+03 0.632E+02 0.338E+02 -.206E+03 -.722E+02 -.187E+01 0.192E+02 0.895E+01 0.130E-04 -.445E-03 0.185E-03
-.597E+02 -.436E+02 0.134E+03 0.549E+02 0.395E+02 -.148E+03 0.477E+01 0.418E+01 0.140E+02 0.393E-03 0.227E-03 0.337E-04
0.130E+02 0.469E+02 -.126E+03 0.117E+01 -.474E+02 0.134E+03 -.142E+02 0.513E+00 -.739E+01 -.341E-03 -.345E-03 0.169E-03
0.110E+03 -.152E+03 0.254E+02 -.142E+03 0.153E+03 -.455E+02 0.318E+02 -.102E+01 0.202E+02 -.358E-03 0.712E-03 0.199E-03
0.118E+03 0.132E+03 -.183E+01 -.121E+03 -.134E+03 0.151E+01 0.266E+01 0.206E+01 0.302E+00 -.407E-03 -.653E-03 -.218E-04
-.163E+03 0.637E+02 0.180E+02 0.166E+03 -.647E+02 -.176E+02 -.356E+01 0.901E+00 -.488E+00 0.505E-03 -.450E-03 0.198E-03
0.791E+02 -.255E+02 -.147E+03 -.806E+02 0.269E+02 0.150E+03 0.156E+01 -.138E+01 -.316E+01 -.331E-03 0.787E-03 0.142E-03
-.205E+02 -.144E+03 0.446E+02 0.199E+02 0.148E+03 -.448E+02 0.724E+00 -.339E+01 0.207E+00 -.768E-04 0.791E-03 0.259E-04
0.121E+02 0.425E+02 -.252E+02 -.123E+02 -.451E+02 0.269E+02 0.190E+00 0.263E+01 -.175E+01 -.521E-04 -.843E-04 0.231E-04
0.443E+02 0.123E+02 0.284E+02 -.467E+02 -.121E+02 -.303E+02 0.243E+01 -.233E+00 0.200E+01 -.459E-04 -.612E-04 0.402E-04
-.338E+02 0.269E+02 0.331E+02 0.353E+02 -.285E+02 -.354E+02 -.157E+01 0.162E+01 0.230E+01 0.546E-04 -.796E-04 -.161E-04
-.420E+02 0.142E+01 -.317E+02 0.437E+02 -.921E+00 0.343E+02 -.178E+01 -.504E+00 -.254E+01 0.750E-04 -.357E-04 0.511E-04
0.479E+02 0.313E+01 -.207E+02 -.510E+02 -.365E+01 0.213E+02 0.312E+01 0.487E+00 -.495E+00 -.453E-04 0.159E-04 0.304E-04
-.129E+02 -.120E+02 -.467E+02 0.145E+02 0.126E+02 0.493E+02 -.162E+01 -.611E+00 -.264E+01 0.126E-07 0.560E-04 0.706E-04
0.300E+02 -.233E+02 0.232E+02 -.331E+02 0.240E+02 -.239E+02 0.306E+01 -.678E+00 0.597E+00 0.264E-04 0.893E-04 0.475E-05
-.244E+02 -.266E+02 0.290E+02 0.263E+02 0.280E+02 -.312E+02 -.186E+01 -.136E+01 0.211E+01 -.206E-04 0.788E-04 -.287E-05
-.217E+02 -.291E+02 -.243E+02 0.225E+02 0.301E+02 0.269E+02 -.783E+00 -.106E+01 -.269E+01 -.215E-04 0.857E-04 0.810E-06
-.615E+02 -.742E+02 -.527E+01 0.684E+02 0.797E+02 0.512E+01 -.661E+01 -.530E+01 0.157E+00 -.277E-03 -.102E-03 0.300E-04
-----------------------------------------------------------------------------------------------
-.165E+02 -.160E+02 -.296E+02 0.568E-13 0.711E-13 0.577E-13 0.165E+02 0.160E+02 0.296E+02 -.910E-03 0.586E-03 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67748 2.40396 4.72370 0.021810 0.039830 0.004388
5.51645 4.75195 3.68286 -0.012138 0.015326 -0.024242
3.33353 3.79663 6.58284 -0.061449 0.069633 0.054421
2.69965 6.44199 6.19439 -0.264934 -0.219538 0.072678
3.28407 2.48964 5.59106 -0.017330 -0.040242 -0.021636
5.98438 3.31319 4.30899 -0.020471 -0.015954 -0.002885
2.64887 5.14994 7.22768 0.019146 0.037899 -0.089870
5.29623 6.37981 3.74279 0.122232 0.023609 0.006976
3.19312 1.25297 6.41593 -0.002477 0.032585 -0.009175
2.13191 2.60217 4.65050 0.025110 0.001398 0.020834
6.71162 2.56569 3.25375 0.018507 -0.017405 0.002274
6.82795 3.55558 5.51465 -0.004457 -0.003761 -0.005799
1.20111 4.91034 7.45892 0.011765 -0.033913 0.018408
3.41194 5.44471 8.47070 -0.017447 0.007107 0.031296
3.87578 6.70346 3.45651 -0.050895 0.011437 -0.041445
6.18391 7.02936 2.73667 0.003281 0.003247 -0.004255
5.65650 6.90616 5.10238 -0.032746 -0.017790 -0.021356
3.46636 7.02762 6.19627 0.262496 0.106532 0.009387
-----------------------------------------------------------------------------------
total drift: -0.009542 0.001042 0.017088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4073462244 eV
energy without entropy= -90.4225343175 energy(sigma->0) = -90.41240892
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.970 0.005 4.213
2 1.232 2.981 0.005 4.217
3 1.235 2.976 0.004 4.215
4 1.244 2.949 0.010 4.204
5 0.671 0.956 0.306 1.934
6 0.671 0.957 0.308 1.937
7 0.673 0.959 0.298 1.930
8 0.687 0.979 0.206 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.411
User time (sec): 160.435
System time (sec): 0.976
Elapsed time (sec): 161.718
Maximum memory used (kb): 889824.
Average memory used (kb): N/A
Minor page faults: 178821
Major page faults: 0
Voluntary context switches: 3457