iterations/neb0_image05_iter145_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 03:14:54
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 0.473 0.231 0.483- 5 1.64 6 1.64
2 0.536 0.488 0.459- 6 1.65 8 1.67
3 0.310 0.364 0.656- 7 1.63 5 1.65
4 0.274 0.585 0.520- 18 0.97 7 1.68
5 0.333 0.226 0.567- 10 1.49 9 1.50 1 1.64 3 1.65
6 0.596 0.335 0.454- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.268 0.520 0.674- 13 1.50 14 1.51 3 1.63 4 1.68
8 0.531 0.652 0.433- 16 1.49 17 1.51 15 1.56 2 1.67
9 0.332 0.110 0.663- 5 1.50
10 0.222 0.211 0.469- 5 1.49
11 0.651 0.299 0.321- 6 1.49
12 0.699 0.323 0.559- 6 1.49
13 0.127 0.531 0.723- 7 1.50
14 0.371 0.586 0.764- 7 1.51
15 0.436 0.765 0.484- 8 1.56
16 0.519 0.662 0.285- 8 1.49
17 0.656 0.703 0.501- 8 1.51
18 0.277 0.682 0.516- 4 0.97
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)
0.472756550 0.230796340 0.482940920
0.535541950 0.488105750 0.459492990
0.310347200 0.363649200 0.655851020
0.274177410 0.585222630 0.519779690
0.332822020 0.225841500 0.567450780
0.595681650 0.334895550 0.453853190
0.268488020 0.519810270 0.674417430
0.531152520 0.652443630 0.432984020
0.332389080 0.109755900 0.662864920
0.221729310 0.211246290 0.468754970
0.650868040 0.298711110 0.320738880
0.699461700 0.322768900 0.559476990
0.126940220 0.530859540 0.723046130
0.370553010 0.586175550 0.763684030
0.436364340 0.765250040 0.483914800
0.518518220 0.661738800 0.284975710
0.655692150 0.703104650 0.501260560
0.276602640 0.682142260 0.515571050
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)
0.47275655 0.23079634 0.48294092
0.53554195 0.48810575 0.45949299
0.31034720 0.36364920 0.65585102
0.27417741 0.58522263 0.51977969
0.33282202 0.22584150 0.56745078
0.59568165 0.33489555 0.45385319
0.26848802 0.51981027 0.67441743
0.53115252 0.65244363 0.43298402
0.33238908 0.10975590 0.66286492
0.22172931 0.21124629 0.46875497
0.65086804 0.29871111 0.32073888
0.69946170 0.32276890 0.55947699
0.12694022 0.53085954 0.72304613
0.37055301 0.58617555 0.76368403
0.43636434 0.76525004 0.48391480
0.51851822 0.66173880 0.28497571
0.65569215 0.70310465 0.50126056
0.27660264 0.68214226 0.51557105
position of ions in cartesian coordinates (Angst):
4.72756550 2.30796340 4.82940920
5.35541950 4.88105750 4.59492990
3.10347200 3.63649200 6.55851020
2.74177410 5.85222630 5.19779690
3.32822020 2.25841500 5.67450780
5.95681650 3.34895550 4.53853190
2.68488020 5.19810270 6.74417430
5.31152520 6.52443630 4.32984020
3.32389080 1.09755900 6.62864920
2.21729310 2.11246290 4.68754970
6.50868040 2.98711110 3.20738880
6.99461700 3.22768900 5.59476990
1.26940220 5.30859540 7.23046130
3.70553010 5.86175550 7.63684030
4.36364340 7.65250040 4.83914800
5.18518220 6.61738800 2.84975710
6.55692150 7.03104650 5.01260560
2.76602640 6.82142260 5.15571050
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4059 (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 : 640
total energy-change (2. order) : 0.3657473E+03 (-0.1433544E+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 = 1063.41131339
-Hartree energ DENC = -2859.23901257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06981546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01550336
eigenvalues EBANDS = -271.20416245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.74726845 eV
energy without entropy = 365.76277181 energy(sigma->0) = 365.75243623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3634380E+03 (-0.3501736E+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 = 1063.41131339
-Hartree energ DENC = -2859.23901257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06981546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00914449
eigenvalues EBANDS = -634.66681154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.30926721 eV
energy without entropy = 2.30012272 energy(sigma->0) = 2.30621905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9693612E+02 (-0.9657167E+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 = 1063.41131339
-Hartree energ DENC = -2859.23901257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06981546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02085187
eigenvalues EBANDS = -731.61463805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.62685192 eV
energy without entropy = -94.64770379 energy(sigma->0) = -94.63380254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4744461E+01 (-0.4731465E+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 = 1063.41131339
-Hartree energ DENC = -2859.23901257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06981546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01664298
eigenvalues EBANDS = -736.35489027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.37131302 eV
energy without entropy = -99.38795600 energy(sigma->0) = -99.37686068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9937370E-01 (-0.9933963E-01)
number of electron 49.9999960 magnetization
augmentation part 2.6741724 magnetization
Broyden mixing:
rms(total) = 0.22003E+01 rms(broyden)= 0.21992E+01
rms(prec ) = 0.27099E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -2859.23901257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06981546
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01629723
eigenvalues EBANDS = -736.45391822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.47068673 eV
energy without entropy = -99.48698396 energy(sigma->0) = -99.47611914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8507643E+01 (-0.3027675E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1148316 magnetization
Broyden mixing:
rms(total) = 0.11473E+01 rms(broyden)= 0.11469E+01
rms(prec ) = 0.12814E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -2961.11987054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.69530276
PAW double counting = 3069.19500401 -3007.57070063
entropy T*S EENTRO = 0.02775060
eigenvalues EBANDS = -631.23699484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96304407 eV
energy without entropy = -90.99079466 energy(sigma->0) = -90.97229427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7823296E+00 (-0.1848474E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0255509 magnetization
Broyden mixing:
rms(total) = 0.47746E+00 rms(broyden)= 0.47735E+00
rms(prec ) = 0.58590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2478
1.1445 1.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -2987.07810523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72391276
PAW double counting = 4636.19483714 -4574.67673030
entropy T*S EENTRO = 0.02895084
eigenvalues EBANDS = -606.42004423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18071442 eV
energy without entropy = -90.20966526 energy(sigma->0) = -90.19036470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3733472E+00 (-0.5075117E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0470795 magnetization
Broyden mixing:
rms(total) = 0.18082E+00 rms(broyden)= 0.18077E+00
rms(prec ) = 0.24715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
2.1290 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3001.67068588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88176796
PAW double counting = 5281.40227973 -5219.87885249
entropy T*S EENTRO = 0.02729176
eigenvalues EBANDS = -592.61563288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80736722 eV
energy without entropy = -89.83465898 energy(sigma->0) = -89.81646447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9226290E-01 (-0.1434003E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0537706 magnetization
Broyden mixing:
rms(total) = 0.55295E-01 rms(broyden)= 0.55204E-01
rms(prec ) = 0.10466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.2722 1.1227 1.1227 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3016.46217882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81435232
PAW double counting = 5589.12480351 -5527.64804527
entropy T*S EENTRO = 0.02754721
eigenvalues EBANDS = -578.61804786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71510432 eV
energy without entropy = -89.74265153 energy(sigma->0) = -89.72428673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1325737E-01 (-0.3692232E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0466102 magnetization
Broyden mixing:
rms(total) = 0.34379E-01 rms(broyden)= 0.34371E-01
rms(prec ) = 0.69533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.2366 1.6051 1.0233 1.0233 0.8111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3022.85448966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10978691
PAW double counting = 5630.65682449 -5569.19881137
entropy T*S EENTRO = 0.02685764
eigenvalues EBANDS = -572.48847954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70184695 eV
energy without entropy = -89.72870459 energy(sigma->0) = -89.71079950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6654177E-03 (-0.1259420E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0426060 magnetization
Broyden mixing:
rms(total) = 0.23754E-01 rms(broyden)= 0.23712E-01
rms(prec ) = 0.49482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
2.3582 2.3582 1.0418 1.0418 0.8123 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3027.28180731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22435778
PAW double counting = 5602.08857302 -5540.61471210
entropy T*S EENTRO = 0.02672346
eigenvalues EBANDS = -568.19211180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70251237 eV
energy without entropy = -89.72923583 energy(sigma->0) = -89.71142019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1903094E-02 (-0.3594682E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0439702 magnetization
Broyden mixing:
rms(total) = 0.12544E-01 rms(broyden)= 0.12495E-01
rms(prec ) = 0.29700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.5649 2.5649 1.1572 1.1572 0.9772 0.7530 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3030.40816562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29063287
PAW double counting = 5572.73762600 -5511.24379251
entropy T*S EENTRO = 0.02709663
eigenvalues EBANDS = -565.15427743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70441546 eV
energy without entropy = -89.73151209 energy(sigma->0) = -89.71344767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2942252E-02 (-0.1993995E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0454500 magnetization
Broyden mixing:
rms(total) = 0.97962E-02 rms(broyden)= 0.97895E-02
rms(prec ) = 0.20044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.9369 2.5091 1.8863 1.1325 1.1325 0.9516 0.7488 0.7488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3032.02931880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30823721
PAW double counting = 5558.38861115 -5496.88063292
entropy T*S EENTRO = 0.02688872
eigenvalues EBANDS = -563.56760766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70735772 eV
energy without entropy = -89.73424644 energy(sigma->0) = -89.71632062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4532664E-02 (-0.2200273E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0442012 magnetization
Broyden mixing:
rms(total) = 0.51460E-02 rms(broyden)= 0.51402E-02
rms(prec ) = 0.10130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
4.0702 2.5544 2.1594 1.1168 1.1168 0.9059 0.9059 0.7286 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.23916537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35479006
PAW double counting = 5561.36357517 -5499.85576843
entropy T*S EENTRO = 0.02685639
eigenvalues EBANDS = -561.40864279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71189038 eV
energy without entropy = -89.73874677 energy(sigma->0) = -89.72084251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1534631E-02 (-0.2955643E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0441293 magnetization
Broyden mixing:
rms(total) = 0.45069E-02 rms(broyden)= 0.45058E-02
rms(prec ) = 0.77120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
4.2915 2.5838 2.3170 1.1361 1.1361 1.1352 1.1352 0.9303 0.7419 0.7419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.58573249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34920121
PAW double counting = 5557.50836966 -5495.99900295
entropy T*S EENTRO = 0.02686308
eigenvalues EBANDS = -561.05958810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71342501 eV
energy without entropy = -89.74028809 energy(sigma->0) = -89.72237937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.2699955E-02 (-0.8668380E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0448720 magnetization
Broyden mixing:
rms(total) = 0.39032E-02 rms(broyden)= 0.38987E-02
rms(prec ) = 0.58414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
5.4262 2.6511 2.2274 1.3710 1.0319 1.0319 1.0975 1.0975 0.7384 0.7384
0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.79385811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34377030
PAW double counting = 5557.84370904 -5496.33492617
entropy T*S EENTRO = 0.02696887
eigenvalues EBANDS = -560.84825348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71612497 eV
energy without entropy = -89.74309384 energy(sigma->0) = -89.72511459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6558177E-03 (-0.1419082E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0445961 magnetization
Broyden mixing:
rms(total) = 0.31843E-02 rms(broyden)= 0.31837E-02
rms(prec ) = 0.44831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6949
5.7893 2.7151 2.3413 1.9200 1.1326 1.1326 0.9499 0.9499 0.7386 0.7386
0.9655 0.9655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.80848457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34035370
PAW double counting = 5557.43518647 -5495.92732442
entropy T*S EENTRO = 0.02693860
eigenvalues EBANDS = -560.82991516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71678078 eV
energy without entropy = -89.74371939 energy(sigma->0) = -89.72576032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.8010072E-03 (-0.1757457E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0445814 magnetization
Broyden mixing:
rms(total) = 0.12332E-02 rms(broyden)= 0.12311E-02
rms(prec ) = 0.20079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
6.6833 3.1867 2.4342 2.0459 1.0432 1.0432 1.1453 1.1453 1.1278 0.7408
0.7408 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.83642711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33838506
PAW double counting = 5558.77325726 -5497.26511329
entropy T*S EENTRO = 0.02693831
eigenvalues EBANDS = -560.80108660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71758179 eV
energy without entropy = -89.74452010 energy(sigma->0) = -89.72656123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3612197E-03 (-0.3852427E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0445565 magnetization
Broyden mixing:
rms(total) = 0.76298E-03 rms(broyden)= 0.76191E-03
rms(prec ) = 0.11222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8286
7.1404 3.6025 2.5305 2.1798 1.6329 0.9960 0.9960 1.1253 1.1253 0.7411
0.7411 0.9224 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.80205880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33651898
PAW double counting = 5559.04994600 -5497.54158274
entropy T*S EENTRO = 0.02691450
eigenvalues EBANDS = -560.83414554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71794301 eV
energy without entropy = -89.74485751 energy(sigma->0) = -89.72691451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1976497E-03 (-0.2181506E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0444466 magnetization
Broyden mixing:
rms(total) = 0.79235E-03 rms(broyden)= 0.79191E-03
rms(prec ) = 0.10254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
7.5298 3.9935 2.6064 2.3538 1.6136 1.0440 1.0440 1.1454 1.1454 0.7417
0.7417 1.1238 0.9120 0.9120 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.80567722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33712049
PAW double counting = 5559.32551643 -5497.81711343
entropy T*S EENTRO = 0.02690383
eigenvalues EBANDS = -560.83135534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71814066 eV
energy without entropy = -89.74504449 energy(sigma->0) = -89.72710860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.6750171E-04 (-0.5409517E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0444207 magnetization
Broyden mixing:
rms(total) = 0.51276E-03 rms(broyden)= 0.51268E-03
rms(prec ) = 0.67024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
7.6803 4.2100 2.5504 2.5504 1.7593 1.7593 1.0258 1.0258 1.1140 1.1140
0.7410 0.7410 1.0184 1.0184 0.9189 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.79955473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33688641
PAW double counting = 5559.08584584 -5497.57748887
entropy T*S EENTRO = 0.02690752
eigenvalues EBANDS = -560.83726892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71820816 eV
energy without entropy = -89.74511568 energy(sigma->0) = -89.72717734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 454
total energy-change (2. order) :-0.3533310E-04 (-0.1404863E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0444181 magnetization
Broyden mixing:
rms(total) = 0.40213E-03 rms(broyden)= 0.40145E-03
rms(prec ) = 0.50556E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
7.7488 4.5809 2.6467 2.6467 1.8261 1.8261 1.0372 1.0372 1.1470 1.1470
0.7410 0.7410 1.0319 1.0319 0.9029 0.9029 0.7436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.79554014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33666895
PAW double counting = 5558.67366289 -5497.16538700
entropy T*S EENTRO = 0.02691522
eigenvalues EBANDS = -560.84102801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71824349 eV
energy without entropy = -89.74515872 energy(sigma->0) = -89.72721524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6298842E-05 (-0.2538628E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0444181 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1063.41131339
-Hartree energ DENC = -3034.79413101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33660113
PAW double counting = 5558.54085705 -5497.03248725
entropy T*S EENTRO = 0.02691427
eigenvalues EBANDS = -560.84246857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71824979 eV
energy without entropy = -89.74516406 energy(sigma->0) = -89.72722122
--------------------------------------------------------------------------------------------------------
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 -79.7056 2 -79.4736 3 -79.6951 4 -79.6406 5 -93.1628
6 -93.0850 7 -93.1522 8 -92.9077 9 -39.6491 10 -39.5534
11 -39.6797 12 -39.5942 13 -39.6661 14 -39.7245 15 -39.5564
16 -39.6385 17 -39.3112 18 -43.9326
E-fermi : -5.6774 XC(G=0): -2.6220 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2969 2.00000
2 -23.9908 2.00000
3 -23.5614 2.00000
4 -23.2556 2.00000
5 -14.0655 2.00000
6 -13.3799 2.00000
7 -12.5610 2.00000
8 -11.3907 2.00000
9 -10.5636 2.00000
10 -9.8835 2.00000
11 -9.5697 2.00000
12 -9.2846 2.00000
13 -8.8386 2.00000
14 -8.6555 2.00000
15 -8.5244 2.00000
16 -8.1850 2.00000
17 -7.7024 2.00000
18 -7.6070 2.00000
19 -7.2240 2.00000
20 -7.0263 2.00000
21 -6.8401 2.00000
22 -6.1838 2.00200
23 -6.1229 2.00716
24 -5.8637 2.03297
25 -5.8315 1.96423
26 -0.1963 0.00000
27 -0.0120 0.00000
28 0.3600 0.00000
29 0.5665 0.00000
30 1.0472 0.00000
31 1.1886 0.00000
32 1.2436 0.00000
33 1.4758 0.00000
34 1.5675 0.00000
35 1.6392 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2974 2.00000
2 -23.9913 2.00000
3 -23.5619 2.00000
4 -23.2561 2.00000
5 -14.0657 2.00000
6 -13.3802 2.00000
7 -12.5615 2.00000
8 -11.3913 2.00000
9 -10.5627 2.00000
10 -9.8844 2.00000
11 -9.5694 2.00000
12 -9.2877 2.00000
13 -8.8385 2.00000
14 -8.6559 2.00000
15 -8.5236 2.00000
16 -8.1852 2.00000
17 -7.7034 2.00000
18 -7.6072 2.00000
19 -7.2250 2.00000
20 -7.0279 2.00000
21 -6.8411 2.00000
22 -6.1844 2.00198
23 -6.1248 2.00690
24 -5.8614 2.02949
25 -5.8366 1.97826
26 -0.1934 0.00000
27 0.1518 0.00000
28 0.4075 0.00000
29 0.6797 0.00000
30 0.7640 0.00000
31 1.0765 0.00000
32 1.2055 0.00000
33 1.3162 0.00000
34 1.4620 0.00000
35 1.7073 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2975 2.00000
2 -23.9913 2.00000
3 -23.5618 2.00000
4 -23.2561 2.00000
5 -14.0647 2.00000
6 -13.3800 2.00000
7 -12.5646 2.00000
8 -11.3914 2.00000
9 -10.5549 2.00000
10 -9.8864 2.00000
11 -9.5793 2.00000
12 -9.2866 2.00000
13 -8.8363 2.00000
14 -8.6548 2.00000
15 -8.5246 2.00000
16 -8.1829 2.00000
17 -7.7065 2.00000
18 -7.6065 2.00000
19 -7.2243 2.00000
20 -7.0197 2.00000
21 -6.8393 2.00000
22 -6.1889 2.00178
23 -6.1304 2.00620
24 -5.8719 2.04418
25 -5.8196 1.92758
26 -0.1419 0.00000
27 0.0620 0.00000
28 0.3494 0.00000
29 0.5968 0.00000
30 0.8893 0.00000
31 0.9357 0.00000
32 1.2296 0.00000
33 1.3498 0.00000
34 1.6342 0.00000
35 1.7540 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2975 2.00000
2 -23.9913 2.00000
3 -23.5618 2.00000
4 -23.2561 2.00000
5 -14.0656 2.00000
6 -13.3801 2.00000
7 -12.5614 2.00000
8 -11.3914 2.00000
9 -10.5636 2.00000
10 -9.8843 2.00000
11 -9.5702 2.00000
12 -9.2851 2.00000
13 -8.8391 2.00000
14 -8.6556 2.00000
15 -8.5248 2.00000
16 -8.1857 2.00000
17 -7.7031 2.00000
18 -7.6081 2.00000
19 -7.2236 2.00000
20 -7.0269 2.00000
21 -6.8412 2.00000
22 -6.1852 2.00194
23 -6.1223 2.00724
24 -5.8641 2.03367
25 -5.8334 1.96972
26 -0.1903 0.00000
27 0.0351 0.00000
28 0.4735 0.00000
29 0.6419 0.00000
30 0.6645 0.00000
31 1.2567 0.00000
32 1.3076 0.00000
33 1.4187 0.00000
34 1.5674 0.00000
35 1.6265 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2975 2.00000
2 -23.9913 2.00000
3 -23.5618 2.00000
4 -23.2560 2.00000
5 -14.0647 2.00000
6 -13.3801 2.00000
7 -12.5647 2.00000
8 -11.3914 2.00000
9 -10.5537 2.00000
10 -9.8868 2.00000
11 -9.5786 2.00000
12 -9.2893 2.00000
13 -8.8357 2.00000
14 -8.6547 2.00000
15 -8.5233 2.00000
16 -8.1826 2.00000
17 -7.7068 2.00000
18 -7.6058 2.00000
19 -7.2243 2.00000
20 -7.0203 2.00000
21 -6.8397 2.00000
22 -6.1887 2.00179
23 -6.1317 2.00604
24 -5.8688 2.04020
25 -5.8242 1.94256
26 -0.1445 0.00000
27 0.2534 0.00000
28 0.4577 0.00000
29 0.5034 0.00000
30 0.8209 0.00000
31 1.0194 0.00000
32 1.1672 0.00000
33 1.2631 0.00000
34 1.3808 0.00000
35 1.5329 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2975 2.00000
2 -23.9913 2.00000
3 -23.5618 2.00000
4 -23.2561 2.00000
5 -14.0647 2.00000
6 -13.3800 2.00000
7 -12.5646 2.00000
8 -11.3914 2.00000
9 -10.5546 2.00000
10 -9.8867 2.00000
11 -9.5794 2.00000
12 -9.2867 2.00000
13 -8.8364 2.00000
14 -8.6544 2.00000
15 -8.5245 2.00000
16 -8.1830 2.00000
17 -7.7065 2.00000
18 -7.6068 2.00000
19 -7.2230 2.00000
20 -7.0195 2.00000
21 -6.8401 2.00000
22 -6.1895 2.00176
23 -6.1292 2.00634
24 -5.8715 2.04365
25 -5.8208 1.93161
26 -0.1509 0.00000
27 0.0864 0.00000
28 0.4287 0.00000
29 0.6442 0.00000
30 0.8528 0.00000
31 0.9572 0.00000
32 1.2697 0.00000
33 1.3678 0.00000
34 1.4366 0.00000
35 1.5972 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2975 2.00000
2 -23.9912 2.00000
3 -23.5618 2.00000
4 -23.2560 2.00000
5 -14.0657 2.00000
6 -13.3802 2.00000
7 -12.5615 2.00000
8 -11.3912 2.00000
9 -10.5624 2.00000
10 -9.8847 2.00000
11 -9.5694 2.00000
12 -9.2878 2.00000
13 -8.8386 2.00000
14 -8.6556 2.00000
15 -8.5237 2.00000
16 -8.1853 2.00000
17 -7.7035 2.00000
18 -7.6072 2.00000
19 -7.2238 2.00000
20 -7.0277 2.00000
21 -6.8414 2.00000
22 -6.1851 2.00194
23 -6.1233 2.00711
24 -5.8610 2.02879
25 -5.8380 1.98165
26 -0.1998 0.00000
27 0.1595 0.00000
28 0.5315 0.00000
29 0.7537 0.00000
30 0.8409 0.00000
31 0.9169 0.00000
32 1.2213 0.00000
33 1.2597 0.00000
34 1.4169 0.00000
35 1.5599 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2971 2.00000
2 -23.9908 2.00000
3 -23.5614 2.00000
4 -23.2557 2.00000
5 -14.0645 2.00000
6 -13.3799 2.00000
7 -12.5645 2.00000
8 -11.3908 2.00000
9 -10.5533 2.00000
10 -9.8867 2.00000
11 -9.5784 2.00000
12 -9.2891 2.00000
13 -8.8355 2.00000
14 -8.6540 2.00000
15 -8.5230 2.00000
16 -8.1823 2.00000
17 -7.7064 2.00000
18 -7.6054 2.00000
19 -7.2228 2.00000
20 -7.0197 2.00000
21 -6.8396 2.00000
22 -6.1889 2.00178
23 -6.1296 2.00629
24 -5.8677 2.03875
25 -5.8248 1.94444
26 -0.1590 0.00000
27 0.2529 0.00000
28 0.5019 0.00000
29 0.5528 0.00000
30 0.9752 0.00000
31 1.0781 0.00000
32 1.0938 0.00000
33 1.2722 0.00000
34 1.3685 0.00000
35 1.5909 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
13.680 -16.762 -0.046 -0.028 0.008 0.058 0.035 -0.010
-16.762 20.568 0.059 0.036 -0.010 -0.074 -0.045 0.013
-0.046 0.059 -10.262 0.011 -0.047 12.678 -0.015 0.062
-0.028 0.036 0.011 -10.250 0.055 -0.015 12.662 -0.073
0.008 -0.010 -0.047 0.055 -10.344 0.062 -0.073 12.788
0.058 -0.074 12.678 -0.015 0.062 -15.582 0.020 -0.084
0.035 -0.045 -0.015 12.662 -0.073 0.020 -15.560 0.098
-0.010 0.013 0.062 -0.073 12.788 -0.084 0.098 -15.729
total augmentation occupancy for first ion, spin component: 1
3.018 0.576 0.166 0.094 -0.029 0.067 0.038 -0.012
0.576 0.142 0.150 0.090 -0.026 0.030 0.018 -0.006
0.166 0.150 2.297 -0.025 0.094 0.297 -0.016 0.064
0.094 0.090 -0.025 2.278 -0.106 -0.016 0.281 -0.074
-0.029 -0.026 0.094 -0.106 2.461 0.064 -0.074 0.408
0.067 0.030 0.297 -0.016 0.064 0.043 -0.005 0.018
0.038 0.018 -0.016 0.281 -0.074 -0.005 0.040 -0.021
-0.012 -0.006 0.064 -0.074 0.408 0.018 -0.021 0.076
------------------------ 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 256.93983 1270.76683 -464.29750 -77.87842 -91.03037 -553.63788
Hartree 1009.62309 1624.33800 400.83759 -53.60036 -72.50399 -393.03452
E(xc) -204.05230 -202.91774 -204.33176 0.00645 -0.06211 -0.38940
Local -1860.60157 -3430.00996 -531.81804 129.41156 161.16696 933.68346
n-local 14.82525 15.47085 15.72329 -1.08042 1.06751 1.44767
augment 8.33803 5.54761 8.14331 0.32450 -0.07116 0.32865
Kinetic 765.18760 703.64080 764.36358 4.58930 -0.14831 10.43522
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2070075 -5.6305385 -3.8464634 1.7726193 -1.5814586 -1.1668065
in kB -3.5360174 -9.0211212 -6.1627164 2.8400505 -2.5337770 -1.8694310
external PRESSURE = -6.2399517 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
-----------------------------------------------------------------------------------------------
-.532E+02 0.199E+03 0.804E+02 0.564E+02 -.218E+03 -.919E+02 -.319E+01 0.187E+02 0.116E+02 0.116E-03 -.174E-02 -.641E-03
-.965E+02 -.601E+02 0.511E+02 0.865E+02 0.585E+02 -.460E+02 0.989E+01 0.181E+01 -.507E+01 0.248E-03 0.233E-03 -.161E-03
0.723E+02 0.728E+02 -.174E+03 -.680E+02 -.782E+02 0.187E+03 -.431E+01 0.488E+01 -.128E+02 0.222E-04 -.298E-04 0.596E-03
0.140E+03 -.940E+02 0.103E+03 -.140E+03 0.669E+02 -.129E+03 0.137E+00 0.269E+02 0.263E+02 0.307E-03 0.953E-04 0.101E-02
0.103E+03 0.153E+03 -.169E+02 -.105E+03 -.156E+03 0.158E+02 0.209E+01 0.275E+01 0.128E+01 0.167E-02 -.160E-03 -.803E-03
-.176E+03 0.582E+02 0.537E+02 0.179E+03 -.594E+02 -.539E+02 -.343E+01 0.185E+01 0.198E+00 -.103E-02 -.235E-02 0.970E-04
0.821E+02 -.865E+02 -.160E+03 -.830E+02 0.881E+02 0.161E+03 0.842E+00 -.139E+01 -.165E+01 0.878E-05 -.575E-03 0.122E-02
-.512E+02 -.148E+03 0.516E+02 0.558E+02 0.153E+03 -.548E+02 -.418E+01 -.436E+01 0.340E+01 0.162E-03 0.133E-02 -.132E-03
0.831E+01 0.411E+02 -.302E+02 -.821E+01 -.432E+02 0.320E+02 0.360E-01 0.239E+01 -.197E+01 0.875E-04 -.633E-04 -.176E-04
0.423E+02 0.211E+02 0.290E+02 -.446E+02 -.214E+02 -.310E+02 0.233E+01 0.301E+00 0.209E+01 0.102E-03 -.555E-04 -.533E-04
-.300E+02 0.160E+02 0.440E+02 0.312E+02 -.167E+02 -.469E+02 -.118E+01 0.811E+00 0.285E+01 -.263E-04 -.175E-03 -.883E-04
-.455E+02 0.108E+02 -.265E+02 0.477E+02 -.111E+02 0.288E+02 -.222E+01 0.239E+00 -.226E+01 0.177E-04 -.115E-03 0.549E-04
0.453E+02 -.994E+01 -.274E+02 -.480E+02 0.101E+02 0.285E+02 0.295E+01 -.224E+00 -.946E+00 0.237E-04 -.327E-04 0.772E-04
-.181E+02 -.262E+02 -.445E+02 0.198E+02 0.274E+02 0.462E+02 -.209E+01 -.131E+01 -.180E+01 -.191E-04 0.171E-04 0.346E-04
0.387E+01 -.418E+02 -.149E+01 -.507E+01 0.430E+02 0.220E+01 0.138E+01 -.208E+01 -.798E+00 0.924E-04 0.175E-03 -.234E-05
-.412E+01 -.180E+02 0.470E+02 0.400E+01 0.184E+02 -.501E+02 0.309E+00 -.144E+00 0.310E+01 0.392E-04 0.136E-03 -.609E-04
-.377E+02 -.266E+02 -.122E+02 0.401E+02 0.276E+02 0.131E+02 -.243E+01 -.102E+01 -.143E+01 -.637E-04 0.115E-03 -.254E-04
0.184E+02 -.103E+03 0.105E+02 -.182E+02 0.111E+03 -.112E+02 -.241E+00 -.827E+01 0.617E+00 0.124E-03 0.107E-02 0.465E-04
-----------------------------------------------------------------------------------------------
0.332E+01 -.418E+02 -.227E+02 0.284E-13 0.142E-13 -.959E-13 -.332E+01 0.418E+02 0.227E+02 0.188E-02 -.212E-02 0.115E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72757 2.30796 4.82941 -0.001614 -0.229298 0.142397
5.35542 4.88106 4.59493 -0.067684 0.244457 0.100683
3.10347 3.63649 6.55851 0.030468 -0.563854 0.045051
2.74177 5.85223 5.19780 -0.307845 -0.215609 0.483110
3.32822 2.25842 5.67451 -0.531222 0.101758 0.221004
5.95682 3.34896 4.53853 -0.057242 0.622078 0.067848
2.68488 5.19810 6.74417 -0.018621 0.187746 -0.508265
5.31153 6.52444 4.32984 0.461944 0.266849 0.143175
3.32389 1.09756 6.62865 0.136098 0.219266 -0.143083
2.21729 2.11246 4.68755 0.029984 0.018111 0.057889
6.50868 2.98711 3.20739 -0.010992 0.121901 -0.070688
6.99462 3.22769 5.59477 0.050025 -0.057182 0.057177
1.26940 5.30860 7.23046 0.261449 -0.037375 0.146193
3.70553 5.86176 7.63684 -0.311014 -0.092617 -0.109640
4.36364 7.65250 4.83915 0.176784 -0.871466 -0.085716
5.18518 6.61739 2.84976 0.190912 0.225411 -0.045725
6.55692 7.03105 5.01261 0.028661 -0.089256 -0.443507
2.76603 6.82142 5.15571 -0.060091 0.149081 -0.057900
-----------------------------------------------------------------------------------
total drift: -0.001352 0.009259 0.000241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7182497937 eV
energy without entropy= -89.7451640624 energy(sigma->0) = -89.72722122
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.976 0.006 4.219
2 1.230 2.973 0.004 4.207
3 1.231 2.984 0.004 4.219
4 1.250 2.939 0.011 4.199
5 0.669 0.949 0.304 1.922
6 0.670 0.955 0.308 1.934
7 0.673 0.949 0.293 1.914
8 0.676 0.932 0.198 1.807
9 0.150 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.149 0.001 0.000 0.150
15 0.146 0.001 0.000 0.147
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.14 15.67 1.13 25.94
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): 161.892
User time (sec): 161.024
System time (sec): 0.868
Elapsed time (sec): 162.092
Maximum memory used (kb): 893528.
Average memory used (kb): N/A
Minor page faults: 179185
Major page faults: 0
Voluntary context switches: 3813