./iterations/neb0_image01_iter91_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 00:43:16
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 0.242 0.473- 6 1.64 5 1.64
2 0.552 0.476 0.367- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.645 0.620- 18 0.96 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.256 0.325- 6 1.48
12 0.683 0.356 0.550- 6 1.49
13 0.119 0.489 0.747- 7 1.49
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.671 0.344- 8 1.49
16 0.621 0.704 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.697 0.619- 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)
0.467568440 0.242136540 0.473323350
0.551830500 0.475521980 0.366560640
0.331615700 0.379992210 0.659410930
0.269090610 0.644590800 0.620485350
0.328176680 0.249381290 0.560035030
0.598288510 0.331857380 0.430179210
0.262878890 0.514876640 0.723528770
0.531155150 0.638413950 0.373008650
0.319899080 0.126017000 0.642796570
0.213404070 0.259545720 0.465559080
0.671241640 0.256324700 0.325376010
0.682662560 0.356303620 0.550443820
0.118575140 0.489204000 0.747464160
0.339111410 0.546738220 0.847137880
0.388891220 0.670908730 0.343563430
0.620640850 0.703547690 0.273341150
0.565123540 0.689983280 0.509760480
0.349932140 0.697174200 0.619083490
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)
0.46756844 0.24213654 0.47332335
0.55183050 0.47552198 0.36656064
0.33161570 0.37999221 0.65941093
0.26909061 0.64459080 0.62048535
0.32817668 0.24938129 0.56003503
0.59828851 0.33185738 0.43017921
0.26287889 0.51487664 0.72352877
0.53115515 0.63841395 0.37300865
0.31989908 0.12601700 0.64279657
0.21340407 0.25954572 0.46555908
0.67124164 0.25632470 0.32537601
0.68266256 0.35630362 0.55044382
0.11857514 0.48920400 0.74746416
0.33911141 0.54673822 0.84713788
0.38889122 0.67090873 0.34356343
0.62064085 0.70354769 0.27334115
0.56512354 0.68998328 0.50976048
0.34993214 0.69717420 0.61908349
position of ions in cartesian coordinates (Angst):
4.67568440 2.42136540 4.73323350
5.51830500 4.75521980 3.66560640
3.31615700 3.79992210 6.59410930
2.69090610 6.44590800 6.20485350
3.28176680 2.49381290 5.60035030
5.98288510 3.31857380 4.30179210
2.62878890 5.14876640 7.23528770
5.31155150 6.38413950 3.73008650
3.19899080 1.26017000 6.42796570
2.13404070 2.59545720 4.65559080
6.71241640 2.56324700 3.25376010
6.82662560 3.56303620 5.50443820
1.18575140 4.89204000 7.47464160
3.39111410 5.46738220 8.47137880
3.88891220 6.70908730 3.43563430
6.20640850 7.03547690 2.73341150
5.65123540 6.89983280 5.09760480
3.49932140 6.97174200 6.19083490
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4066 (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) : 0.3667149E+03 (-0.1429951E+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 = 873.24590212
-Hartree energ DENC = -2667.42197306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88876617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00641347
eigenvalues EBANDS = -271.71615625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.71494350 eV
energy without entropy = 366.72135698 energy(sigma->0) = 366.71708133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3632699E+03 (-0.3498938E+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 = 873.24590212
-Hartree energ DENC = -2667.42197306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88876617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254617
eigenvalues EBANDS = -634.99496665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.44509274 eV
energy without entropy = 3.44254657 energy(sigma->0) = 3.44424402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9924226E+02 (-0.9890222E+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 = 873.24590212
-Hartree energ DENC = -2667.42197306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88876617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02002448
eigenvalues EBANDS = -734.25470706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.79716936 eV
energy without entropy = -95.81719384 energy(sigma->0) = -95.80384418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4417501E+01 (-0.4408342E+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 = 873.24590212
-Hartree energ DENC = -2667.42197306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88876617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02593561
eigenvalues EBANDS = -738.67811969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21467085 eV
energy without entropy = -100.24060646 energy(sigma->0) = -100.22331606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8750129E-01 (-0.8744874E-01)
number of electron 50.0000100 magnetization
augmentation part 2.6732772 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01
rms(prec ) = 0.27333E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2667.42197306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88876617
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02549354
eigenvalues EBANDS = -738.76517890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30217214 eV
energy without entropy = -100.32766568 energy(sigma->0) = -100.31066999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8623180E+01 (-0.3118374E+01)
number of electron 50.0000087 magnetization
augmentation part 2.1094880 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2770.43535156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65404967
PAW double counting = 3105.40224836 -3043.81726077
entropy T*S EENTRO = 0.01816773
eigenvalues EBANDS = -632.38189910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67899235 eV
energy without entropy = -91.69716008 energy(sigma->0) = -91.68504826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8118827E+00 (-0.1822937E+00)
number of electron 50.0000086 magnetization
augmentation part 2.0231982 magnetization
Broyden mixing:
rms(total) = 0.48412E+00 rms(broyden)= 0.48406E+00
rms(prec ) = 0.59023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
1.1376 1.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2796.56536344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73903671
PAW double counting = 4728.36550146 -4666.89063581
entropy T*S EENTRO = 0.01675609
eigenvalues EBANDS = -607.41345794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86710961 eV
energy without entropy = -90.88386570 energy(sigma->0) = -90.87269497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3805463E+00 (-0.5555603E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0461571 magnetization
Broyden mixing:
rms(total) = 0.16780E+00 rms(broyden)= 0.16779E+00
rms(prec ) = 0.22821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2063 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2811.61776738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98213463
PAW double counting = 5445.43036752 -5383.95866624
entropy T*S EENTRO = 0.01609932
eigenvalues EBANDS = -593.21978445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48656329 eV
energy without entropy = -90.50266261 energy(sigma->0) = -90.49192973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8514590E-01 (-0.1360092E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0494089 magnetization
Broyden mixing:
rms(total) = 0.42714E-01 rms(broyden)= 0.42691E-01
rms(prec ) = 0.84848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.3747 1.1072 1.1072 1.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2827.66248297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01457777
PAW double counting = 5754.28043543 -5692.86487837
entropy T*S EENTRO = 0.01580353
eigenvalues EBANDS = -578.06592609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40141739 eV
energy without entropy = -90.41722092 energy(sigma->0) = -90.40668523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5414060E-02 (-0.4626073E-02)
number of electron 50.0000085 magnetization
augmentation part 2.0384157 magnetization
Broyden mixing:
rms(total) = 0.31716E-01 rms(broyden)= 0.31703E-01
rms(prec ) = 0.53791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.2963 2.2963 0.9165 1.1218 1.1218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2836.43965314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38236297
PAW double counting = 5788.79181896 -5727.39058463
entropy T*S EENTRO = 0.01553174
eigenvalues EBANDS = -569.63653255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39600333 eV
energy without entropy = -90.41153507 energy(sigma->0) = -90.40118058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3941881E-02 (-0.6941794E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0408675 magnetization
Broyden mixing:
rms(total) = 0.13625E-01 rms(broyden)= 0.13624E-01
rms(prec ) = 0.31900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
2.6921 1.9262 1.0220 1.2122 1.2404 1.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2837.43516204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33111972
PAW double counting = 5735.56663899 -5674.13189532
entropy T*S EENTRO = 0.01540351
eigenvalues EBANDS = -568.62710339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39994521 eV
energy without entropy = -90.41534871 energy(sigma->0) = -90.40507971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3553650E-02 (-0.6797224E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0451032 magnetization
Broyden mixing:
rms(total) = 0.12783E-01 rms(broyden)= 0.12773E-01
rms(prec ) = 0.22786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
2.6937 2.5451 0.9505 1.1285 1.1285 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2839.87262294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40357107
PAW double counting = 5734.49082657 -5673.04345349
entropy T*S EENTRO = 0.01528738
eigenvalues EBANDS = -566.27816077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40349886 eV
energy without entropy = -90.41878624 energy(sigma->0) = -90.40859465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2642741E-02 (-0.1425262E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0439813 magnetization
Broyden mixing:
rms(total) = 0.75840E-02 rms(broyden)= 0.75830E-02
rms(prec ) = 0.14575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
3.3867 2.5228 2.0953 0.9325 1.0919 1.0919 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2840.71147444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38890753
PAW double counting = 5715.83033407 -5654.38041606
entropy T*S EENTRO = 0.01528994
eigenvalues EBANDS = -565.42983595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40614160 eV
energy without entropy = -90.42143154 energy(sigma->0) = -90.41123825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2991963E-02 (-0.1420210E-03)
number of electron 50.0000085 magnetization
augmentation part 2.0424965 magnetization
Broyden mixing:
rms(total) = 0.59563E-02 rms(broyden)= 0.59529E-02
rms(prec ) = 0.92981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
4.3935 2.4268 2.4268 1.1441 1.1441 1.0640 0.8908 0.9915 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.17137038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42521765
PAW double counting = 5726.55071718 -5665.10187309
entropy T*S EENTRO = 0.01523919
eigenvalues EBANDS = -564.00811742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40913356 eV
energy without entropy = -90.42437275 energy(sigma->0) = -90.41421329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2038970E-02 (-0.3845888E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0414554 magnetization
Broyden mixing:
rms(total) = 0.46204E-02 rms(broyden)= 0.46192E-02
rms(prec ) = 0.67349E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7691
5.1191 2.6654 2.3388 1.0779 1.0779 1.3962 1.0741 1.0741 0.9337 0.9337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.68051407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43889218
PAW double counting = 5731.09274451 -5669.64679018
entropy T*S EENTRO = 0.01520418
eigenvalues EBANDS = -563.51176248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41117253 eV
energy without entropy = -90.42637672 energy(sigma->0) = -90.41624059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1342000E-02 (-0.8032987E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0434220 magnetization
Broyden mixing:
rms(total) = 0.36725E-02 rms(broyden)= 0.36681E-02
rms(prec ) = 0.50856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8747
5.8695 3.0530 2.6369 1.7711 1.0215 1.0215 1.1505 1.1505 1.1338 0.9585
0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.59751438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42402446
PAW double counting = 5725.06972519 -5663.61919821
entropy T*S EENTRO = 0.01519308
eigenvalues EBANDS = -563.58579799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41251453 eV
energy without entropy = -90.42770761 energy(sigma->0) = -90.41757889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.8329153E-03 (-0.1911041E-04)
number of electron 50.0000085 magnetization
augmentation part 2.0433347 magnetization
Broyden mixing:
rms(total) = 0.21790E-02 rms(broyden)= 0.21785E-02
rms(prec ) = 0.27520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8326
6.3806 3.0530 2.5024 2.0247 0.9971 0.9971 1.1346 1.1346 0.9769 0.9769
0.9683 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.67724106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42426055
PAW double counting = 5727.46162123 -5666.01163336
entropy T*S EENTRO = 0.01520481
eigenvalues EBANDS = -563.50661294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41334745 eV
energy without entropy = -90.42855226 energy(sigma->0) = -90.41841572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1311277E-03 (-0.3857732E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0432963 magnetization
Broyden mixing:
rms(total) = 0.14536E-02 rms(broyden)= 0.14533E-02
rms(prec ) = 0.19034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8874
6.5278 3.1817 2.4752 2.4752 1.6053 1.0158 1.0158 1.1602 1.1602 1.0794
1.0794 0.8802 0.8802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.63467582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42157384
PAW double counting = 5726.87447455 -5665.42413753
entropy T*S EENTRO = 0.01520098
eigenvalues EBANDS = -563.54696791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41347858 eV
energy without entropy = -90.42867955 energy(sigma->0) = -90.41854557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2607112E-03 (-0.6652407E-05)
number of electron 50.0000085 magnetization
augmentation part 2.0427922 magnetization
Broyden mixing:
rms(total) = 0.60533E-03 rms(broyden)= 0.60421E-03
rms(prec ) = 0.80884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9181
7.2638 4.0043 2.6353 2.3286 1.6452 0.9909 0.9909 1.1074 1.1074 1.0739
1.0739 0.9383 0.8623 0.8312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.65050170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42285713
PAW double counting = 5729.10931123 -5667.65948992
entropy T*S EENTRO = 0.01519561
eigenvalues EBANDS = -563.53216496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41373929 eV
energy without entropy = -90.42893490 energy(sigma->0) = -90.41880449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2664881E-04 (-0.5337169E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0427746 magnetization
Broyden mixing:
rms(total) = 0.59394E-03 rms(broyden)= 0.59383E-03
rms(prec ) = 0.74760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9090
7.3906 4.0629 2.6747 2.1859 1.9645 1.0484 1.0484 1.1087 1.1087 1.1608
1.1608 0.9649 0.9649 0.9438 0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.64370033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42248518
PAW double counting = 5729.03620090 -5667.58639694
entropy T*S EENTRO = 0.01519651
eigenvalues EBANDS = -563.53860458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41376594 eV
energy without entropy = -90.42896245 energy(sigma->0) = -90.41883144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.3797960E-04 (-0.6740151E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0428084 magnetization
Broyden mixing:
rms(total) = 0.44154E-03 rms(broyden)= 0.44136E-03
rms(prec ) = 0.55552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
7.7032 4.6400 2.8061 2.6317 2.0868 1.0249 1.0249 1.1480 1.1480 1.3685
1.1470 1.1470 0.9182 0.9182 0.8693 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.64405386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42284704
PAW double counting = 5728.48500077 -5667.03536014
entropy T*S EENTRO = 0.01519903
eigenvalues EBANDS = -563.53849008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41380392 eV
energy without entropy = -90.42900295 energy(sigma->0) = -90.41887026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2059926E-04 (-0.3674688E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0428343 magnetization
Broyden mixing:
rms(total) = 0.33042E-03 rms(broyden)= 0.33037E-03
rms(prec ) = 0.41578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9084
7.7733 4.6291 2.7420 2.7420 2.1422 1.6680 1.0087 1.0087 1.0967 1.0967
1.0993 1.0993 0.8976 0.8976 0.8707 0.8707 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.63148061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42222797
PAW double counting = 5727.87100003 -5666.42130714
entropy T*S EENTRO = 0.01519876
eigenvalues EBANDS = -563.55051684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41382452 eV
energy without entropy = -90.42902327 energy(sigma->0) = -90.41889077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2535677E-05 (-0.2580763E-06)
number of electron 50.0000085 magnetization
augmentation part 2.0428343 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.24590212
-Hartree energ DENC = -2842.62585237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42186498
PAW double counting = 5727.68359838 -5666.23379818
entropy T*S EENTRO = 0.01519690
eigenvalues EBANDS = -563.55589007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41382705 eV
energy without entropy = -90.42902395 energy(sigma->0) = -90.41889268
--------------------------------------------------------------------------------------------------------
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 -79.6561 2 -79.7074 3 -79.6933 4 -79.6138 5 -93.1226
6 -93.0938 7 -93.0030 8 -92.8178 9 -39.6575 10 -39.6422
11 -39.6498 12 -39.6227 13 -39.6718 14 -39.6373 15 -39.7057
16 -39.7550 17 -39.8521 18 -44.0052
E-fermi : -5.7855 XC(G=0): -2.6512 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2228 2.00000
2 -24.0179 2.00000
3 -23.6831 2.00000
4 -23.3465 2.00000
5 -14.0780 2.00000
6 -13.4483 2.00000
7 -12.5894 2.00000
8 -11.5750 2.00000
9 -10.5583 2.00000
10 -9.7880 2.00000
11 -9.4511 2.00000
12 -9.3309 2.00000
13 -8.9965 2.00000
14 -8.6264 2.00000
15 -8.4706 2.00000
16 -8.2116 2.00000
17 -7.8930 2.00000
18 -7.7083 2.00000
19 -7.0995 2.00000
20 -6.9353 2.00000
21 -6.6925 2.00000
22 -6.5509 2.00000
23 -6.3318 2.00077
24 -6.2116 2.01025
25 -5.9501 1.99132
26 0.0120 0.00000
27 0.0341 0.00000
28 0.5579 0.00000
29 0.6432 0.00000
30 0.7169 0.00000
31 1.1329 0.00000
32 1.3878 0.00000
33 1.5234 0.00000
34 1.6314 0.00000
35 1.6895 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0185 2.00000
3 -23.6835 2.00000
4 -23.3471 2.00000
5 -14.0782 2.00000
6 -13.4486 2.00000
7 -12.5898 2.00000
8 -11.5754 2.00000
9 -10.5579 2.00000
10 -9.7880 2.00000
11 -9.4532 2.00000
12 -9.3316 2.00000
13 -8.9964 2.00000
14 -8.6269 2.00000
15 -8.4704 2.00000
16 -8.2116 2.00000
17 -7.8941 2.00000
18 -7.7088 2.00000
19 -7.1022 2.00000
20 -6.9368 2.00000
21 -6.6932 2.00000
22 -6.5518 2.00000
23 -6.3339 2.00073
24 -6.2076 2.01101
25 -5.9538 1.99995
26 0.0413 0.00000
27 0.1483 0.00000
28 0.5598 0.00000
29 0.6718 0.00000
30 0.7627 0.00000
31 0.9403 0.00000
32 1.2824 0.00000
33 1.4527 0.00000
34 1.6611 0.00000
35 1.6980 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0185 2.00000
3 -23.6834 2.00000
4 -23.3470 2.00000
5 -14.0778 2.00000
6 -13.4484 2.00000
7 -12.5913 2.00000
8 -11.5757 2.00000
9 -10.5558 2.00000
10 -9.7883 2.00000
11 -9.4512 2.00000
12 -9.3335 2.00000
13 -8.9961 2.00000
14 -8.6256 2.00000
15 -8.4747 2.00000
16 -8.2135 2.00000
17 -7.8962 2.00000
18 -7.7082 2.00000
19 -7.0984 2.00000
20 -6.9371 2.00000
21 -6.6921 2.00000
22 -6.5540 2.00000
23 -6.3294 2.00082
24 -6.2121 2.01017
25 -5.9444 1.97726
26 0.0215 0.00000
27 0.0504 0.00000
28 0.5054 0.00000
29 0.6644 0.00000
30 0.9499 0.00000
31 0.9818 0.00000
32 1.1153 0.00000
33 1.5027 0.00000
34 1.5738 0.00000
35 1.7088 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2234 2.00000
2 -24.0184 2.00000
3 -23.6835 2.00000
4 -23.3469 2.00000
5 -14.0783 2.00000
6 -13.4484 2.00000
7 -12.5898 2.00000
8 -11.5757 2.00000
9 -10.5581 2.00000
10 -9.7887 2.00000
11 -9.4527 2.00000
12 -9.3313 2.00000
13 -8.9960 2.00000
14 -8.6259 2.00000
15 -8.4710 2.00000
16 -8.2127 2.00000
17 -7.8940 2.00000
18 -7.7091 2.00000
19 -7.1013 2.00000
20 -6.9338 2.00000
21 -6.6929 2.00000
22 -6.5519 2.00000
23 -6.3340 2.00073
24 -6.2125 2.01009
25 -5.9512 1.99398
26 0.0423 0.00000
27 0.1533 0.00000
28 0.4749 0.00000
29 0.6956 0.00000
30 0.7679 0.00000
31 1.0127 0.00000
32 1.2361 0.00000
33 1.4186 0.00000
34 1.6033 0.00000
35 1.7171 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2233 2.00000
2 -24.0184 2.00000
3 -23.6835 2.00000
4 -23.3469 2.00000
5 -14.0778 2.00000
6 -13.4483 2.00000
7 -12.5914 2.00000
8 -11.5754 2.00000
9 -10.5551 2.00000
10 -9.7878 2.00000
11 -9.4529 2.00000
12 -9.3338 2.00000
13 -8.9955 2.00000
14 -8.6255 2.00000
15 -8.4742 2.00000
16 -8.2128 2.00000
17 -7.8967 2.00000
18 -7.7081 2.00000
19 -7.1004 2.00000
20 -6.9378 2.00000
21 -6.6918 2.00000
22 -6.5543 2.00000
23 -6.3309 2.00079
24 -6.2071 2.01110
25 -5.9476 1.98526
26 0.0426 0.00000
27 0.1320 0.00000
28 0.5864 0.00000
29 0.7064 0.00000
30 0.8350 0.00000
31 1.0346 0.00000
32 1.2017 0.00000
33 1.2992 0.00000
34 1.5377 0.00000
35 1.5687 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2232 2.00000
2 -24.0183 2.00000
3 -23.6835 2.00000
4 -23.3471 2.00000
5 -14.0779 2.00000
6 -13.4481 2.00000
7 -12.5915 2.00000
8 -11.5758 2.00000
9 -10.5553 2.00000
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11 -9.4523 2.00000
12 -9.3335 2.00000
13 -8.9951 2.00000
14 -8.6246 2.00000
15 -8.4747 2.00000
16 -8.2139 2.00000
17 -7.8967 2.00000
18 -7.7085 2.00000
19 -7.0992 2.00000
20 -6.9349 2.00000
21 -6.6916 2.00000
22 -6.5544 2.00000
23 -6.3309 2.00079
24 -6.2120 2.01017
25 -5.9443 1.97688
26 0.0909 0.00000
27 0.1010 0.00000
28 0.5003 0.00000
29 0.6999 0.00000
30 0.8226 0.00000
31 1.0234 0.00000
32 1.1527 0.00000
33 1.3770 0.00000
34 1.4911 0.00000
35 1.7341 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2232 2.00000
2 -24.0184 2.00000
3 -23.6834 2.00000
4 -23.3471 2.00000
5 -14.0783 2.00000
6 -13.4484 2.00000
7 -12.5900 2.00000
8 -11.5755 2.00000
9 -10.5573 2.00000
10 -9.7882 2.00000
11 -9.4542 2.00000
12 -9.3316 2.00000
13 -8.9955 2.00000
14 -8.6258 2.00000
15 -8.4705 2.00000
16 -8.2120 2.00000
17 -7.8946 2.00000
18 -7.7089 2.00000
19 -7.1032 2.00000
20 -6.9347 2.00000
21 -6.6924 2.00000
22 -6.5524 2.00000
23 -6.3354 2.00071
24 -6.2075 2.01102
25 -5.9540 2.00033
26 0.0539 0.00000
27 0.2472 0.00000
28 0.6044 0.00000
29 0.6692 0.00000
30 0.8269 0.00000
31 0.9757 0.00000
32 1.1967 0.00000
33 1.2962 0.00000
34 1.4393 0.00000
35 1.5839 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2229 2.00000
2 -24.0180 2.00000
3 -23.6831 2.00000
4 -23.3466 2.00000
5 -14.0777 2.00000
6 -13.4480 2.00000
7 -12.5912 2.00000
8 -11.5752 2.00000
9 -10.5544 2.00000
10 -9.7878 2.00000
11 -9.4536 2.00000
12 -9.3335 2.00000
13 -8.9941 2.00000
14 -8.6240 2.00000
15 -8.4737 2.00000
16 -8.2129 2.00000
17 -7.8968 2.00000
18 -7.7078 2.00000
19 -7.1008 2.00000
20 -6.9351 2.00000
21 -6.6907 2.00000
22 -6.5545 2.00000
23 -6.3317 2.00078
24 -6.2065 2.01121
25 -5.9470 1.98385
26 0.0923 0.00000
27 0.1872 0.00000
28 0.5787 0.00000
29 0.6420 0.00000
30 0.9337 0.00000
31 1.1102 0.00000
32 1.1690 0.00000
33 1.3064 0.00000
34 1.4940 0.00000
35 1.5652 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
13.674 -16.754 -0.046 -0.021 0.004 0.058 0.026 -0.005
-16.754 20.557 0.058 0.027 -0.006 -0.073 -0.034 0.007
-0.046 0.058 -10.244 0.011 -0.036 12.653 -0.015 0.049
-0.021 0.027 0.011 -10.244 0.061 -0.015 12.654 -0.081
0.004 -0.006 -0.036 0.061 -10.339 0.049 -0.081 12.781
0.058 -0.073 12.653 -0.015 0.049 -15.547 0.020 -0.065
0.026 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.007 0.049 -0.081 12.781 -0.065 0.109 -15.719
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.160 0.072 -0.014 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.029 0.013 -0.003
0.160 0.149 2.270 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.014 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.412
0.065 0.029 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 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 7.11527 985.12008 -118.99152 -58.04553 -30.88805 -583.76547
Hartree 737.50291 1405.81970 699.32061 -59.75502 -15.89075 -425.18150
E(xc) -204.18937 -203.51309 -204.49572 0.07023 -0.01493 -0.29085
Local -1320.58574 -2943.52521 -1177.48720 126.00385 45.21515 997.81830
n-local 17.16152 16.43367 15.83528 0.55547 -0.48466 -0.29255
augment 6.97859 6.45570 8.31549 -0.63892 0.15956 0.40776
Kinetic 745.75727 722.72002 767.09921 -8.09220 1.93052 11.16562
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7264868 -2.9560711 -2.8707921 0.0978850 0.0268321 -0.1386860
in kB -4.3683154 -4.7361501 -4.5995181 0.1568291 0.0429897 -0.2221996
external PRESSURE = -4.5679945 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 0.185E+03 0.614E+02 0.337E+02 -.203E+03 -.699E+02 -.178E+01 0.187E+02 0.854E+01 -.934E-04 -.304E-03 0.208E-03
-.584E+02 -.427E+02 0.135E+03 0.533E+02 0.383E+02 -.149E+03 0.506E+01 0.430E+01 0.143E+02 0.474E-03 0.294E-03 -.396E-04
0.132E+02 0.476E+02 -.125E+03 0.764E+00 -.482E+02 0.133E+03 -.140E+02 0.583E+00 -.740E+01 -.592E-03 -.343E-03 0.604E-04
0.111E+03 -.155E+03 0.251E+02 -.145E+03 0.159E+03 -.443E+02 0.329E+02 -.355E+01 0.193E+02 -.736E-03 0.753E-03 0.247E-03
0.117E+03 0.132E+03 -.177E+01 -.119E+03 -.134E+03 0.145E+01 0.273E+01 0.216E+01 0.305E+00 -.696E-03 -.890E-03 -.486E-04
-.162E+03 0.639E+02 0.188E+02 0.166E+03 -.648E+02 -.182E+02 -.360E+01 0.944E+00 -.660E+00 0.703E-03 -.222E-03 0.836E-04
0.810E+02 -.259E+02 -.146E+03 -.823E+02 0.273E+02 0.149E+03 0.133E+01 -.127E+01 -.308E+01 -.536E-03 0.124E-02 0.106E-03
-.212E+02 -.145E+03 0.440E+02 0.205E+02 0.148E+03 -.441E+02 0.696E+00 -.327E+01 0.142E+00 -.767E-04 0.708E-03 -.106E-04
0.117E+02 0.427E+02 -.252E+02 -.119E+02 -.453E+02 0.270E+02 0.175E+00 0.263E+01 -.177E+01 -.774E-04 -.986E-04 0.174E-04
0.442E+02 0.126E+02 0.285E+02 -.466E+02 -.124E+02 -.305E+02 0.242E+01 -.210E+00 0.201E+01 -.493E-04 -.713E-04 0.585E-04
-.337E+02 0.271E+02 0.328E+02 0.352E+02 -.288E+02 -.351E+02 -.158E+01 0.163E+01 0.228E+01 0.547E-04 -.580E-04 -.196E-04
-.420E+02 0.133E+01 -.317E+02 0.438E+02 -.808E+00 0.342E+02 -.178E+01 -.506E+00 -.255E+01 0.792E-04 -.206E-04 0.371E-04
0.478E+02 0.343E+01 -.208E+02 -.509E+02 -.394E+01 0.213E+02 0.311E+01 0.540E+00 -.519E+00 -.368E-04 0.417E-04 0.197E-04
-.128E+02 -.125E+02 -.466E+02 0.144E+02 0.131E+02 0.493E+02 -.162E+01 -.678E+00 -.263E+01 -.215E-04 0.830E-04 0.683E-04
0.300E+02 -.233E+02 0.231E+02 -.330E+02 0.240E+02 -.237E+02 0.303E+01 -.671E+00 0.607E+00 0.563E-04 0.667E-04 0.855E-05
-.246E+02 -.266E+02 0.287E+02 0.265E+02 0.280E+02 -.309E+02 -.188E+01 -.137E+01 0.210E+01 -.430E-04 0.500E-04 0.127E-04
-.213E+02 -.290E+02 -.244E+02 0.221E+02 0.300E+02 0.271E+02 -.742E+00 -.104E+01 -.271E+01 -.282E-04 0.670E-04 -.272E-04
-.656E+02 -.695E+02 -.386E+01 0.728E+02 0.745E+02 0.355E+01 -.699E+01 -.479E+01 0.294E+00 -.497E-03 -.185E-03 0.407E-04
-----------------------------------------------------------------------------------------------
-.175E+02 -.142E+02 -.285E+02 -.426E-13 -.284E-13 -.635E-13 0.175E+02 0.142E+02 0.285E+02 -.212E-02 0.111E-02 0.823E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67568 2.42137 4.73323 -0.005826 0.003608 -0.005563
5.51831 4.75522 3.66561 0.027709 -0.030671 -0.022657
3.31616 3.79992 6.59411 -0.008662 -0.025082 0.010173
2.69091 6.44591 6.20485 -0.332622 -0.294967 0.089112
3.28177 2.49381 5.60035 -0.000407 -0.020065 -0.010134
5.98289 3.31857 4.30179 -0.007774 0.018510 -0.002278
2.62879 5.14877 7.23529 0.030450 0.149275 -0.077942
5.31155 6.38414 3.73009 -0.027706 0.023571 -0.005520
3.19899 1.26017 6.42797 0.002014 0.008667 -0.006323
2.13404 2.59546 4.65559 -0.000706 0.006080 0.013399
6.71242 2.56325 3.25376 -0.004726 -0.024847 -0.006839
6.82663 3.56304 5.50444 0.023425 0.018221 0.018317
1.18575 4.89204 7.47464 -0.005214 0.022180 -0.003060
3.39111 5.46738 8.47138 -0.007124 -0.042375 0.071711
3.88891 6.70909 3.43563 0.013838 0.015290 -0.036583
6.20641 7.03548 2.73341 0.021650 0.010299 -0.002326
5.65124 6.89983 5.09760 -0.004115 -0.004866 -0.003446
3.49932 6.97174 6.19083 0.285796 0.167171 -0.020042
-----------------------------------------------------------------------------------
total drift: -0.001252 0.017869 0.006900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4138270510 eV
energy without entropy= -90.4290239518 energy(sigma->0) = -90.41889268
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.214
2 1.232 2.980 0.005 4.217
3 1.235 2.978 0.004 4.217
4 1.245 2.947 0.011 4.203
5 0.671 0.957 0.306 1.934
6 0.671 0.958 0.309 1.938
7 0.674 0.961 0.299 1.934
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 0.153
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 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 162.192
User time (sec): 161.316
System time (sec): 0.876
Elapsed time (sec): 162.391
Maximum memory used (kb): 890628.
Average memory used (kb): N/A
Minor page faults: 136894
Major page faults: 0
Voluntary context switches: 4252