./iterations/neb0_image02_iter95_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 2024.09.30 00:54:32
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 0.238 0.478- 5 1.64 6 1.64
2 0.540 0.476 0.375- 6 1.64 8 1.65
3 0.331 0.374 0.665- 5 1.64 7 1.64
4 0.279 0.634 0.600- 18 0.96 7 1.66
5 0.329 0.243 0.567- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.594 0.332 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.265 0.516 0.716- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.532 0.640 0.378- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.325 0.121 0.651- 5 1.49
10 0.213 0.249 0.473- 5 1.49
11 0.664 0.261 0.322- 6 1.48
12 0.684 0.355 0.549- 6 1.49
13 0.119 0.496 0.738- 7 1.49
14 0.338 0.559 0.838- 7 1.49
15 0.392 0.684 0.354- 8 1.49
16 0.620 0.697 0.271- 8 1.49
17 0.578 0.691 0.511- 8 1.50
18 0.340 0.708 0.614- 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)
0.467803500 0.237709390 0.478464430
0.540223530 0.475715550 0.374552170
0.331107040 0.374455570 0.665150290
0.279315760 0.634293580 0.599567120
0.329362590 0.243155830 0.566697850
0.594041280 0.332055970 0.431942220
0.264602410 0.516235580 0.715502590
0.532123930 0.640127720 0.377838910
0.325029540 0.120581510 0.651193050
0.213487790 0.248876960 0.472996430
0.664226310 0.260870840 0.322426510
0.683633610 0.354514020 0.548758790
0.118889700 0.495948400 0.737538420
0.337675280 0.558607370 0.838016420
0.391528050 0.684107540 0.354260910
0.619700570 0.696579730 0.271259930
0.577708950 0.691139430 0.511082000
0.339626270 0.707542980 0.613809950
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)
0.46780350 0.23770939 0.47846443
0.54022353 0.47571555 0.37455217
0.33110704 0.37445557 0.66515029
0.27931576 0.63429358 0.59956712
0.32936259 0.24315583 0.56669785
0.59404128 0.33205597 0.43194222
0.26460241 0.51623558 0.71550259
0.53212393 0.64012772 0.37783891
0.32502954 0.12058151 0.65119305
0.21348779 0.24887696 0.47299643
0.66422631 0.26087084 0.32242651
0.68363361 0.35451402 0.54875879
0.11888970 0.49594840 0.73753842
0.33767528 0.55860737 0.83801642
0.39152805 0.68410754 0.35426091
0.61970057 0.69657973 0.27125993
0.57770895 0.69113943 0.51108200
0.33962627 0.70754298 0.61380995
position of ions in cartesian coordinates (Angst):
4.67803500 2.37709390 4.78464430
5.40223530 4.75715550 3.74552170
3.31107040 3.74455570 6.65150290
2.79315760 6.34293580 5.99567120
3.29362590 2.43155830 5.66697850
5.94041280 3.32055970 4.31942220
2.64602410 5.16235580 7.15502590
5.32123930 6.40127720 3.77838910
3.25029540 1.20581510 6.51193050
2.13487790 2.48876960 4.72996430
6.64226310 2.60870840 3.22426510
6.83633610 3.54514020 5.48758790
1.18889700 4.95948400 7.37538420
3.37675280 5.58607370 8.38016420
3.91528050 6.84107540 3.54260910
6.19700570 6.96579730 2.71259930
5.77708950 6.91139430 5.11082000
3.39626270 7.07542980 6.13809950
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4065 (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 : 632
total energy-change (2. order) : 0.3650145E+03 (-0.1432854E+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 = 904.09712016
-Hartree energ DENC = -2698.26816465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90708539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00147877
eigenvalues EBANDS = -273.44483674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.01454338 eV
energy without entropy = 365.01602215 energy(sigma->0) = 365.01503630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3608963E+03 (-0.3462095E+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 = 904.09712016
-Hartree energ DENC = -2698.26816465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90708539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00439813
eigenvalues EBANDS = -634.34699741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.11825962 eV
energy without entropy = 4.11386148 energy(sigma->0) = 4.11679357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9962138E+02 (-0.9928927E+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 = 904.09712016
-Hartree energ DENC = -2698.26816465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90708539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835917
eigenvalues EBANDS = -733.98234330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.50312525 eV
energy without entropy = -95.52148442 energy(sigma->0) = -95.50924497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4676760E+01 (-0.4665818E+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 = 904.09712016
-Hartree energ DENC = -2698.26816465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90708539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02551314
eigenvalues EBANDS = -738.66625742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17988539 eV
energy without entropy = -100.20539853 energy(sigma->0) = -100.18838977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9232259E-01 (-0.9227795E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6744903 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2698.26816465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90708539
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02502199
eigenvalues EBANDS = -738.75808887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27220799 eV
energy without entropy = -100.29722998 energy(sigma->0) = -100.28054865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8616498E+01 (-0.3093997E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1132870 magnetization
Broyden mixing:
rms(total) = 0.11691E+01 rms(broyden)= 0.11687E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2801.31417540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65515764
PAW double counting = 3101.86998408 -3040.28440821
entropy T*S EENTRO = 0.02034690
eigenvalues EBANDS = -632.33488632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65570996 eV
energy without entropy = -91.67605686 energy(sigma->0) = -91.66249226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8189417E+00 (-0.1835962E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0247888 magnetization
Broyden mixing:
rms(total) = 0.48319E+00 rms(broyden)= 0.48312E+00
rms(prec ) = 0.59067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
1.1426 1.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2827.70644697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74816507
PAW double counting = 4727.12542650 -4665.65639241
entropy T*S EENTRO = 0.01876633
eigenvalues EBANDS = -607.09855809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83676822 eV
energy without entropy = -90.85553454 energy(sigma->0) = -90.84302366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3855357E+00 (-0.5544965E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0479795 magnetization
Broyden mixing:
rms(total) = 0.16946E+00 rms(broyden)= 0.16945E+00
rms(prec ) = 0.23185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2027 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2842.72777176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97700281
PAW double counting = 5429.64267420 -5368.17590743
entropy T*S EENTRO = 0.01757085
eigenvalues EBANDS = -592.91707256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45123254 eV
energy without entropy = -90.46880339 energy(sigma->0) = -90.45708949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9058964E-01 (-0.1394472E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0514005 magnetization
Broyden mixing:
rms(total) = 0.43254E-01 rms(broyden)= 0.43231E-01
rms(prec ) = 0.87090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
2.3707 1.1073 1.1073 1.4706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2859.06002149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01992977
PAW double counting = 5737.55749379 -5676.14770366
entropy T*S EENTRO = 0.01724628
eigenvalues EBANDS = -577.47985894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36064289 eV
energy without entropy = -90.37788917 energy(sigma->0) = -90.36639165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6429863E-02 (-0.4736465E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0405266 magnetization
Broyden mixing:
rms(total) = 0.32177E-01 rms(broyden)= 0.32163E-01
rms(prec ) = 0.55090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.2898 2.2898 0.9152 1.1204 1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2868.01881656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39197823
PAW double counting = 5771.13239324 -5709.73674763
entropy T*S EENTRO = 0.01669986
eigenvalues EBANDS = -568.87199153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35421303 eV
energy without entropy = -90.37091289 energy(sigma->0) = -90.35977965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3747874E-02 (-0.7380879E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0428877 magnetization
Broyden mixing:
rms(total) = 0.14319E-01 rms(broyden)= 0.14317E-01
rms(prec ) = 0.33065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
2.7038 1.9229 1.0312 1.1958 1.2368 1.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2869.17488868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34504144
PAW double counting = 5717.78091990 -5656.35175380
entropy T*S EENTRO = 0.01660635
eigenvalues EBANDS = -567.70615747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35796090 eV
energy without entropy = -90.37456726 energy(sigma->0) = -90.36349635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3353173E-02 (-0.6933591E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0468761 magnetization
Broyden mixing:
rms(total) = 0.12914E-01 rms(broyden)= 0.12904E-01
rms(prec ) = 0.23304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.7057 2.5806 0.9523 1.1398 1.1398 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2871.69709745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41935325
PAW double counting = 5717.15897093 -5655.71702605
entropy T*S EENTRO = 0.01665763
eigenvalues EBANDS = -565.27444374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36131408 eV
energy without entropy = -90.37797171 energy(sigma->0) = -90.36686662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2749518E-02 (-0.1431778E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0459990 magnetization
Broyden mixing:
rms(total) = 0.79129E-02 rms(broyden)= 0.79118E-02
rms(prec ) = 0.15131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
3.4400 2.5141 2.1427 0.9336 1.0929 1.0929 1.0878 1.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2872.48610566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39879054
PAW double counting = 5696.81184608 -5635.36580883
entropy T*S EENTRO = 0.01648354
eigenvalues EBANDS = -564.47154062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36406360 eV
energy without entropy = -90.38054714 energy(sigma->0) = -90.36955811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3095859E-02 (-0.1351362E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0445975 magnetization
Broyden mixing:
rms(total) = 0.56640E-02 rms(broyden)= 0.56611E-02
rms(prec ) = 0.91354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
4.3709 2.4358 2.4358 1.0060 1.0060 1.1414 1.1414 1.0482 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.01500215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43817042
PAW double counting = 5709.17584746 -5647.73057708
entropy T*S EENTRO = 0.01634522
eigenvalues EBANDS = -562.98421469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36715945 eV
energy without entropy = -90.38350468 energy(sigma->0) = -90.37260786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2307952E-02 (-0.3958729E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0436384 magnetization
Broyden mixing:
rms(total) = 0.42511E-02 rms(broyden)= 0.42498E-02
rms(prec ) = 0.63470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7768
5.1900 2.6795 2.2847 1.0732 1.0732 1.4360 1.0874 1.0874 0.9282 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.52865519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45115015
PAW double counting = 5713.84579552 -5652.40358412
entropy T*S EENTRO = 0.01635804
eigenvalues EBANDS = -562.48280316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36946741 eV
energy without entropy = -90.38582545 energy(sigma->0) = -90.37492009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1355187E-02 (-0.6091916E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0453805 magnetization
Broyden mixing:
rms(total) = 0.31615E-02 rms(broyden)= 0.31579E-02
rms(prec ) = 0.45093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
5.8656 2.9648 2.6355 1.8152 1.0382 1.0382 1.1533 1.1533 1.1938 0.9249
0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.42950327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43522718
PAW double counting = 5707.60514728 -5646.15882113
entropy T*S EENTRO = 0.01638625
eigenvalues EBANDS = -562.57153026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37082259 eV
energy without entropy = -90.38720884 energy(sigma->0) = -90.37628468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.8970193E-03 (-0.1660260E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0453861 magnetization
Broyden mixing:
rms(total) = 0.19147E-02 rms(broyden)= 0.19142E-02
rms(prec ) = 0.24708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
6.3384 3.0080 2.5055 2.0369 1.0236 1.0236 1.1341 1.1341 1.0763 0.9448
0.9448 0.8680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.51324194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43575248
PAW double counting = 5710.08438592 -5648.63861424
entropy T*S EENTRO = 0.01634100
eigenvalues EBANDS = -562.48861419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37171961 eV
energy without entropy = -90.38806062 energy(sigma->0) = -90.37716661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1310561E-03 (-0.3756522E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0452009 magnetization
Broyden mixing:
rms(total) = 0.10570E-02 rms(broyden)= 0.10565E-02
rms(prec ) = 0.14581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8879
6.6220 3.2120 2.4466 2.4466 1.5063 1.0228 1.0228 1.1508 1.1508 1.0839
1.0839 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.49042393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43441194
PAW double counting = 5710.03290926 -5648.58713154
entropy T*S EENTRO = 0.01634148
eigenvalues EBANDS = -562.51022923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37185067 eV
energy without entropy = -90.38819215 energy(sigma->0) = -90.37729783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.2278637E-03 (-0.3694371E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0449302 magnetization
Broyden mixing:
rms(total) = 0.35572E-03 rms(broyden)= 0.35485E-03
rms(prec ) = 0.55352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9297
7.3447 4.0269 2.6332 2.2871 1.6611 1.0122 1.0122 1.1053 1.1053 1.0739
1.0739 0.9569 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.48632743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43432137
PAW double counting = 5711.14639245 -5649.70076305
entropy T*S EENTRO = 0.01633107
eigenvalues EBANDS = -562.51430430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37207853 eV
energy without entropy = -90.38840960 energy(sigma->0) = -90.37752222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4534486E-04 (-0.3511754E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0448826 magnetization
Broyden mixing:
rms(total) = 0.39975E-03 rms(broyden)= 0.39967E-03
rms(prec ) = 0.53367E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9500
7.5039 4.0801 2.6463 2.1493 2.1493 1.2088 1.2088 1.0594 1.0594 1.1947
1.1947 0.9712 0.9712 0.9106 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.48409454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43436473
PAW double counting = 5711.38285244 -5649.93733876
entropy T*S EENTRO = 0.01633176
eigenvalues EBANDS = -562.51651086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37212388 eV
energy without entropy = -90.38845564 energy(sigma->0) = -90.37756780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5083412E-04 (-0.6632883E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0448429 magnetization
Broyden mixing:
rms(total) = 0.32748E-03 rms(broyden)= 0.32737E-03
rms(prec ) = 0.41427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9939
7.7786 4.6257 2.7365 2.7365 2.1146 1.6600 1.0339 1.0339 1.1540 1.1540
1.1133 1.1133 0.9289 0.9289 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.48269823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43467583
PAW double counting = 5710.94405942 -5649.49869466
entropy T*S EENTRO = 0.01633634
eigenvalues EBANDS = -562.51812478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37217471 eV
energy without entropy = -90.38851106 energy(sigma->0) = -90.37762016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1416837E-04 (-0.3767156E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0449112 magnetization
Broyden mixing:
rms(total) = 0.29031E-03 rms(broyden)= 0.29023E-03
rms(prec ) = 0.36083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9445
7.7983 4.7114 2.7984 2.7984 2.1629 1.7750 1.0606 1.0606 1.0884 1.0884
1.0885 1.0885 0.9623 0.9623 0.8936 0.8936 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.46544349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43373997
PAW double counting = 5710.42896301 -5648.98342485
entropy T*S EENTRO = 0.01633593
eigenvalues EBANDS = -562.53463081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37218888 eV
energy without entropy = -90.38852481 energy(sigma->0) = -90.37763419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1552241E-05 (-0.1588237E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0449112 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.09712016
-Hartree energ DENC = -2874.46449746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43365860
PAW double counting = 5710.37415812 -5648.92859383
entropy T*S EENTRO = 0.01633502
eigenvalues EBANDS = -562.53552224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37219043 eV
energy without entropy = -90.38852545 energy(sigma->0) = -90.37763544
--------------------------------------------------------------------------------------------------------
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 -79.6377 2 -79.6448 3 -79.7093 4 -79.6347 5 -93.1270
6 -93.0586 7 -93.0521 8 -92.7129 9 -39.6661 10 -39.6479
11 -39.6139 12 -39.6002 13 -39.6356 14 -39.6969 15 -39.5741
16 -39.6317 17 -39.7312 18 -44.1224
E-fermi : -5.7513 XC(G=0): -2.6485 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2382 2.00000
2 -24.0059 2.00000
3 -23.6634 2.00000
4 -23.3317 2.00000
5 -14.0564 2.00000
6 -13.4303 2.00000
7 -12.5818 2.00000
8 -11.5536 2.00000
9 -10.5031 2.00000
10 -9.8511 2.00000
11 -9.4434 2.00000
12 -9.3468 2.00000
13 -8.9459 2.00000
14 -8.5907 2.00000
15 -8.5042 2.00000
16 -8.1827 2.00000
17 -7.8355 2.00000
18 -7.5936 2.00000
19 -7.0912 2.00000
20 -6.8903 2.00000
21 -6.7971 2.00000
22 -6.4481 2.00001
23 -6.3014 2.00070
24 -6.1568 2.01460
25 -5.9136 1.98580
26 0.0037 0.00000
27 0.0833 0.00000
28 0.5853 0.00000
29 0.6353 0.00000
30 0.7020 0.00000
31 1.1701 0.00000
32 1.3746 0.00000
33 1.5416 0.00000
34 1.5865 0.00000
35 1.7784 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2387 2.00000
2 -24.0064 2.00000
3 -23.6638 2.00000
4 -23.3323 2.00000
5 -14.0566 2.00000
6 -13.4306 2.00000
7 -12.5822 2.00000
8 -11.5541 2.00000
9 -10.5025 2.00000
10 -9.8514 2.00000
11 -9.4451 2.00000
12 -9.3478 2.00000
13 -8.9458 2.00000
14 -8.5912 2.00000
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17 -7.8366 2.00000
18 -7.5940 2.00000
19 -7.0938 2.00000
20 -6.8916 2.00000
21 -6.7982 2.00000
22 -6.4494 2.00001
23 -6.3031 2.00067
24 -6.1523 2.01574
25 -5.9178 1.99594
26 0.0713 0.00000
27 0.1686 0.00000
28 0.5280 0.00000
29 0.6938 0.00000
30 0.7314 0.00000
31 0.9453 0.00000
32 1.3117 0.00000
33 1.4567 0.00000
34 1.6549 0.00000
35 1.7537 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2388 2.00000
2 -24.0064 2.00000
3 -23.6638 2.00000
4 -23.3323 2.00000
5 -14.0559 2.00000
6 -13.4304 2.00000
7 -12.5842 2.00000
8 -11.5544 2.00000
9 -10.4997 2.00000
10 -9.8507 2.00000
11 -9.4431 2.00000
12 -9.3518 2.00000
13 -8.9454 2.00000
14 -8.5907 2.00000
15 -8.5081 2.00000
16 -8.1843 2.00000
17 -7.8380 2.00000
18 -7.5928 2.00000
19 -7.0915 2.00000
20 -6.8896 2.00000
21 -6.7940 2.00000
22 -6.4544 2.00001
23 -6.3005 2.00072
24 -6.1567 2.01462
25 -5.9080 1.97143
26 -0.0009 0.00000
27 0.1207 0.00000
28 0.5018 0.00000
29 0.6451 0.00000
30 0.9774 0.00000
31 1.0028 0.00000
32 1.0979 0.00000
33 1.5455 0.00000
34 1.6041 0.00000
35 1.6568 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2388 2.00000
2 -24.0064 2.00000
3 -23.6637 2.00000
4 -23.3322 2.00000
5 -14.0566 2.00000
6 -13.4304 2.00000
7 -12.5823 2.00000
8 -11.5544 2.00000
9 -10.5030 2.00000
10 -9.8518 2.00000
11 -9.4448 2.00000
12 -9.3467 2.00000
13 -8.9460 2.00000
14 -8.5906 2.00000
15 -8.5046 2.00000
16 -8.1832 2.00000
17 -7.8367 2.00000
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19 -7.0935 2.00000
20 -6.8882 2.00000
21 -6.7982 2.00000
22 -6.4497 2.00001
23 -6.3024 2.00069
24 -6.1574 2.01447
25 -5.9149 1.98901
26 0.0776 0.00000
27 0.1575 0.00000
28 0.4939 0.00000
29 0.6837 0.00000
30 0.7166 0.00000
31 1.0604 0.00000
32 1.2448 0.00000
33 1.4650 0.00000
34 1.6438 0.00000
35 1.6894 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2386 2.00000
2 -24.0064 2.00000
3 -23.6638 2.00000
4 -23.3322 2.00000
5 -14.0559 2.00000
6 -13.4304 2.00000
7 -12.5843 2.00000
8 -11.5542 2.00000
9 -10.4988 2.00000
10 -9.8506 2.00000
11 -9.4444 2.00000
12 -9.3523 2.00000
13 -8.9448 2.00000
14 -8.5906 2.00000
15 -8.5073 2.00000
16 -8.1838 2.00000
17 -7.8384 2.00000
18 -7.5924 2.00000
19 -7.0930 2.00000
20 -6.8905 2.00000
21 -6.7942 2.00000
22 -6.4548 2.00001
23 -6.3015 2.00070
24 -6.1512 2.01601
25 -5.9118 1.98134
26 0.0409 0.00000
27 0.1886 0.00000
28 0.5809 0.00000
29 0.6541 0.00000
30 0.8270 0.00000
31 1.0678 0.00000
32 1.1841 0.00000
33 1.3291 0.00000
34 1.5100 0.00000
35 1.6278 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2386 2.00000
2 -24.0064 2.00000
3 -23.6637 2.00000
4 -23.3324 2.00000
5 -14.0560 2.00000
6 -13.4302 2.00000
7 -12.5843 2.00000
8 -11.5546 2.00000
9 -10.4992 2.00000
10 -9.8512 2.00000
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14 -8.5900 2.00000
15 -8.5081 2.00000
16 -8.1842 2.00000
17 -7.8384 2.00000
18 -7.5929 2.00000
19 -7.0927 2.00000
20 -6.8871 2.00000
21 -6.7941 2.00000
22 -6.4554 2.00001
23 -6.3010 2.00071
24 -6.1566 2.01467
25 -5.9082 1.97189
26 0.0639 0.00000
27 0.1712 0.00000
28 0.4855 0.00000
29 0.6904 0.00000
30 0.8268 0.00000
31 1.0262 0.00000
32 1.1906 0.00000
33 1.4276 0.00000
34 1.5227 0.00000
35 1.6791 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2387 2.00000
2 -24.0063 2.00000
3 -23.6637 2.00000
4 -23.3323 2.00000
5 -14.0566 2.00000
6 -13.4305 2.00000
7 -12.5824 2.00000
8 -11.5543 2.00000
9 -10.5020 2.00000
10 -9.8517 2.00000
11 -9.4459 2.00000
12 -9.3472 2.00000
13 -8.9454 2.00000
14 -8.5905 2.00000
15 -8.5036 2.00000
16 -8.1828 2.00000
17 -7.8372 2.00000
18 -7.5942 2.00000
19 -7.0954 2.00000
20 -6.8890 2.00000
21 -6.7983 2.00000
22 -6.4503 2.00001
23 -6.3034 2.00067
24 -6.1520 2.01581
25 -5.9182 1.99673
26 0.0919 0.00000
27 0.2526 0.00000
28 0.5847 0.00000
29 0.6350 0.00000
30 0.8383 0.00000
31 0.9691 0.00000
32 1.2158 0.00000
33 1.3325 0.00000
34 1.4806 0.00000
35 1.6674 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2384 2.00000
2 -24.0059 2.00000
3 -23.6633 2.00000
4 -23.3319 2.00000
5 -14.0558 2.00000
6 -13.4301 2.00000
7 -12.5841 2.00000
8 -11.5540 2.00000
9 -10.4981 2.00000
10 -9.8508 2.00000
11 -9.4450 2.00000
12 -9.3515 2.00000
13 -8.9439 2.00000
14 -8.5895 2.00000
15 -8.5067 2.00000
16 -8.1835 2.00000
17 -7.8386 2.00000
18 -7.5920 2.00000
19 -7.0941 2.00000
20 -6.8875 2.00000
21 -6.7935 2.00000
22 -6.4555 2.00001
23 -6.3014 2.00070
24 -6.1506 2.01617
25 -5.9113 1.98012
26 0.0926 0.00000
27 0.2315 0.00000
28 0.5725 0.00000
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30 0.9277 0.00000
31 1.1241 0.00000
32 1.1809 0.00000
33 1.3337 0.00000
34 1.4851 0.00000
35 1.6373 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
13.670 -16.749 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.749 20.552 0.060 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.038 12.651 -0.018 0.051
-0.020 0.026 0.013 -10.243 0.062 -0.018 12.651 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.769
0.059 -0.075 12.651 -0.018 0.051 -15.545 0.024 -0.068
0.025 -0.032 -0.018 12.651 -0.083 0.024 -15.545 0.111
-0.008 0.010 0.051 -0.083 12.769 -0.068 0.111 -15.704
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.164 0.069 -0.021 0.066 0.028 -0.008
0.572 0.140 0.153 0.065 -0.020 0.030 0.013 -0.004
0.164 0.153 2.276 -0.027 0.075 0.285 -0.018 0.052
0.069 0.065 -0.027 2.290 -0.122 -0.018 0.288 -0.085
-0.021 -0.020 0.075 -0.122 2.451 0.052 -0.085 0.406
0.066 0.030 0.285 -0.018 0.052 0.040 -0.005 0.015
0.028 0.013 -0.018 0.288 -0.085 -0.005 0.042 -0.024
-0.008 -0.004 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -31.32783 1062.32136 -126.89852 -47.12402 -54.49808 -589.58029
Hartree 728.23604 1456.50380 689.74187 -57.60073 -36.98336 -434.44816
E(xc) -204.32661 -203.39617 -204.45900 0.11460 -0.00916 -0.26061
Local -1281.60261 -3063.65966 -1158.77828 114.63935 92.18478 1015.73118
n-local 16.95347 16.32304 15.64498 0.31586 -0.36192 -0.25129
augment 7.52064 6.04480 8.25922 -0.69921 -0.00092 0.24014
Kinetic 754.21484 715.21038 766.13611 -9.24447 -0.09896 8.28075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7990126 -3.1193858 -2.8205621 0.4013950 0.2323929 -0.2882784
in kB -4.4845146 -4.9978091 -4.5190406 0.6431059 0.3723347 -0.4618731
external PRESSURE = -4.6671215 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.188E+03 0.601E+02 0.403E+02 -.207E+03 -.683E+02 -.249E+01 0.192E+02 0.821E+01 -.812E-04 -.308E-03 0.268E-03
-.470E+02 -.420E+02 0.135E+03 0.379E+02 0.377E+02 -.147E+03 0.910E+01 0.427E+01 0.123E+02 0.539E-03 0.404E-03 0.207E-03
0.178E+02 0.524E+02 -.142E+03 -.446E+01 -.542E+02 0.152E+03 -.134E+02 0.186E+01 -.979E+01 -.508E-03 -.319E-03 -.445E-04
0.104E+03 -.140E+03 0.422E+02 -.128E+03 0.131E+03 -.706E+02 0.232E+02 0.777E+01 0.284E+02 -.546E-03 0.431E-03 -.858E-04
0.115E+03 0.136E+03 -.645E+01 -.118E+03 -.138E+03 0.607E+01 0.254E+01 0.216E+01 0.343E+00 -.573E-03 -.764E-03 -.511E-04
-.164E+03 0.614E+02 0.260E+02 0.168E+03 -.622E+02 -.256E+02 -.371E+01 0.877E+00 -.365E+00 0.776E-03 -.506E-03 0.195E-03
0.859E+02 -.380E+02 -.146E+03 -.875E+02 0.398E+02 0.149E+03 0.156E+01 -.162E+01 -.319E+01 -.402E-03 0.105E-02 -.876E-04
-.324E+02 -.144E+03 0.476E+02 0.321E+02 0.148E+03 -.478E+02 0.256E+00 -.365E+01 0.124E+00 -.360E-04 0.990E-03 0.662E-04
0.105E+02 0.425E+02 -.264E+02 -.106E+02 -.450E+02 0.282E+02 0.870E-01 0.260E+01 -.180E+01 -.574E-04 -.748E-04 -.409E-05
0.445E+02 0.142E+02 0.277E+02 -.469E+02 -.141E+02 -.296E+02 0.244E+01 -.111E+00 0.200E+01 -.338E-04 -.585E-04 0.535E-04
-.332E+02 0.258E+02 0.348E+02 0.347E+02 -.274E+02 -.372E+02 -.152E+01 0.154E+01 0.238E+01 0.653E-04 -.706E-04 -.419E-05
-.434E+02 0.165E+01 -.302E+02 0.453E+02 -.114E+01 0.327E+02 -.189E+01 -.459E+00 -.247E+01 0.816E-04 -.326E-04 0.290E-04
0.484E+02 0.833E+00 -.201E+02 -.515E+02 -.127E+01 0.206E+02 0.312E+01 0.408E+00 -.468E+00 -.297E-04 0.313E-04 0.892E-05
-.116E+02 -.160E+02 -.467E+02 0.132E+02 0.168E+02 0.493E+02 -.155E+01 -.889E+00 -.260E+01 -.194E-04 0.711E-04 0.496E-04
0.276E+02 -.262E+02 0.236E+02 -.305E+02 0.271E+02 -.242E+02 0.298E+01 -.898E+00 0.468E+00 0.480E-04 0.806E-04 0.332E-04
-.249E+02 -.248E+02 0.307E+02 0.268E+02 0.260E+02 -.329E+02 -.182E+01 -.119E+01 0.223E+01 -.254E-04 0.721E-04 0.218E-04
-.246E+02 -.286E+02 -.245E+02 0.255E+02 0.297E+02 0.272E+02 -.958E+00 -.103E+01 -.268E+01 -.317E-04 0.696E-04 -.340E-04
-.472E+02 -.872E+02 -.171E+02 0.529E+02 0.943E+02 0.183E+02 -.534E+01 -.671E+01 -.106E+01 -.342E-03 -.305E-03 -.668E-04
-----------------------------------------------------------------------------------------------
-.126E+02 -.241E+02 -.321E+02 -.995E-13 0.142E-13 0.000E+00 0.126E+02 0.241E+02 0.321E+02 -.118E-02 0.762E-03 0.555E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67804 2.37709 4.78464 -0.002025 0.003786 -0.001516
5.40224 4.75716 3.74552 0.017049 0.002662 -0.021466
3.31107 3.74456 6.65150 -0.074098 0.067759 0.041586
2.79316 6.34294 5.99567 -0.451783 -0.554074 0.074156
3.29363 2.43156 5.66698 0.016738 -0.061645 -0.033454
5.94041 3.32056 4.31942 -0.006779 0.026159 -0.018151
2.64602 5.16236 7.15503 0.039782 0.183414 -0.144068
5.32124 6.40128 3.77839 -0.095269 0.045802 -0.043002
3.25030 1.20582 6.51193 -0.004678 0.028728 -0.015473
2.13488 2.48877 4.72996 0.002114 0.024349 0.045007
6.64226 2.60871 3.22427 0.004005 -0.037589 -0.033534
6.83634 3.54514 5.48759 0.017545 0.044980 0.028219
1.18890 4.95948 7.37538 0.032097 -0.032238 0.008278
3.37675 5.58607 8.38016 -0.023507 -0.036089 0.054531
3.91528 6.84108 3.54261 0.090563 -0.032807 -0.044988
6.19701 6.96580 2.71260 0.060098 -0.014747 0.001282
5.77709 6.91139 5.11082 0.010452 0.011945 -0.007977
3.39626 7.07543 6.13810 0.367697 0.329604 0.110570
-----------------------------------------------------------------------------------
total drift: 0.007336 -0.000852 -0.008155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3721904318 eV
energy without entropy= -90.3885254516 energy(sigma->0) = -90.37763544
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.215
2 1.232 2.979 0.005 4.216
3 1.235 2.977 0.005 4.216
4 1.244 2.953 0.010 4.207
5 0.671 0.956 0.307 1.934
6 0.671 0.959 0.309 1.939
7 0.673 0.957 0.297 1.927
8 0.686 0.977 0.204 1.867
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 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.173
User time (sec): 160.325
System time (sec): 0.848
Elapsed time (sec): 161.373
Maximum memory used (kb): 884552.
Average memory used (kb): N/A
Minor page faults: 163269
Major page faults: 0
Voluntary context switches: 4057