iterations/neb0_image05_iter106_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 01:25:20
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 0.471 0.228 0.491- 5 1.62 6 1.66
2 0.532 0.482 0.424- 6 1.63 8 1.71
3 0.325 0.356 0.672- 7 1.62 5 1.66
4 0.335 0.595 0.537- 18 0.99 7 1.71 8 2.10
5 0.331 0.223 0.574- 9 1.48 10 1.48 1 1.62 3 1.66
6 0.592 0.332 0.449- 11 1.49 12 1.51 2 1.63 1 1.66
7 0.287 0.514 0.679- 14 1.48 13 1.48 3 1.62 4 1.71
8 0.506 0.651 0.428- 17 1.49 16 1.49 15 1.59 2 1.71 4 2.10
9 0.328 0.102 0.658- 5 1.48
10 0.214 0.228 0.483- 5 1.48
11 0.649 0.279 0.322- 6 1.49
12 0.694 0.328 0.560- 6 1.51
13 0.140 0.537 0.679- 7 1.48
14 0.360 0.576 0.792- 7 1.48
15 0.411 0.778 0.438- 8 1.59
16 0.525 0.675 0.282- 8 1.49
17 0.605 0.698 0.529- 8 1.49
18 0.306 0.689 0.533- 4 0.99
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)
0.470501920 0.227627530 0.491208800
0.532321250 0.482076440 0.423610270
0.324624680 0.356361600 0.672306710
0.335453100 0.595301000 0.537186540
0.330889330 0.223275490 0.573966770
0.591665610 0.332469950 0.449026420
0.286808500 0.513537920 0.679189470
0.506164040 0.650768540 0.428280830
0.327875850 0.102322890 0.658495430
0.214293060 0.227886110 0.482928110
0.648624380 0.278901250 0.322105840
0.693983760 0.328023470 0.559797520
0.140274780 0.537340130 0.679110410
0.359705670 0.576170520 0.791968810
0.410960900 0.777564120 0.437773860
0.525237870 0.675388560 0.282322070
0.604937470 0.698192150 0.528839270
0.305763890 0.689310260 0.532940870
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)
0.47050192 0.22762753 0.49120880
0.53232125 0.48207644 0.42361027
0.32462468 0.35636160 0.67230671
0.33545310 0.59530100 0.53718654
0.33088933 0.22327549 0.57396677
0.59166561 0.33246995 0.44902642
0.28680850 0.51353792 0.67918947
0.50616404 0.65076854 0.42828083
0.32787585 0.10232289 0.65849543
0.21429306 0.22788611 0.48292811
0.64862438 0.27890125 0.32210584
0.69398376 0.32802347 0.55979752
0.14027478 0.53734013 0.67911041
0.35970567 0.57617052 0.79196881
0.41096090 0.77756412 0.43777386
0.52523787 0.67538856 0.28232207
0.60493747 0.69819215 0.52883927
0.30576389 0.68931026 0.53294087
position of ions in cartesian coordinates (Angst):
4.70501920 2.27627530 4.91208800
5.32321250 4.82076440 4.23610270
3.24624680 3.56361600 6.72306710
3.35453100 5.95301000 5.37186540
3.30889330 2.23275490 5.73966770
5.91665610 3.32469950 4.49026420
2.86808500 5.13537920 6.79189470
5.06164040 6.50768540 4.28280830
3.27875850 1.02322890 6.58495430
2.14293060 2.27886110 4.82928110
6.48624380 2.78901250 3.22105840
6.93983760 3.28023470 5.59797520
1.40274780 5.37340130 6.79110410
3.59705670 5.76170520 7.91968810
4.10960900 7.77564120 4.37773860
5.25237870 6.75388560 2.82322070
6.04937470 6.98192150 5.28839270
3.05763890 6.89310260 5.32940870
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1352
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 : 632
total energy-change (2. order) : 0.3728883E+03 (-0.1430325E+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 = 1129.19384872
-Hartree energ DENC = -2922.28858927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52954913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00664106
eigenvalues EBANDS = -267.26466307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.88832243 eV
energy without entropy = 372.89496349 energy(sigma->0) = 372.89053612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3692101E+03 (-0.3568701E+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 = 1129.19384872
-Hartree energ DENC = -2922.28858927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52954913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00615331
eigenvalues EBANDS = -636.48755539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67822450 eV
energy without entropy = 3.67207118 energy(sigma->0) = 3.67617339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9789544E+02 (-0.9753253E+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 = 1129.19384872
-Hartree energ DENC = -2922.28858927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52954913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01182787
eigenvalues EBANDS = -734.38866905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.21721461 eV
energy without entropy = -94.22904248 energy(sigma->0) = -94.22115723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4599588E+01 (-0.4587579E+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 = 1129.19384872
-Hartree energ DENC = -2922.28858927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52954913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159744
eigenvalues EBANDS = -738.98802631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.81680229 eV
energy without entropy = -98.82839974 energy(sigma->0) = -98.82066811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9787887E-01 (-0.9782581E-01)
number of electron 49.9999972 magnetization
augmentation part 2.6586563 magnetization
Broyden mixing:
rms(total) = 0.21882E+01 rms(broyden)= 0.21872E+01
rms(prec ) = 0.26922E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -2922.28858927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52954913
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159720
eigenvalues EBANDS = -739.08590493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.91468116 eV
energy without entropy = -98.92627836 energy(sigma->0) = -98.91854689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8358437E+01 (-0.2867058E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1106042 magnetization
Broyden mixing:
rms(total) = 0.11230E+01 rms(broyden)= 0.11227E+01
rms(prec ) = 0.12645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
1.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3021.03290381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03145115
PAW double counting = 3060.83899933 -2999.16903110
entropy T*S EENTRO = 0.01258343
eigenvalues EBANDS = -637.06634335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55624443 eV
energy without entropy = -90.56882786 energy(sigma->0) = -90.56043891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8867712E+00 (-0.1798842E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0250178 magnetization
Broyden mixing:
rms(total) = 0.46917E+00 rms(broyden)= 0.46911E+00
rms(prec ) = 0.57891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
1.1287 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3046.99894521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12246223
PAW double counting = 4610.69267301 -4549.12651327
entropy T*S EENTRO = 0.01182583
eigenvalues EBANDS = -612.19997576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66947326 eV
energy without entropy = -89.68129909 energy(sigma->0) = -89.67341520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3928197E+00 (-0.6303875E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0449087 magnetization
Broyden mixing:
rms(total) = 0.15672E+00 rms(broyden)= 0.15671E+00
rms(prec ) = 0.22089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.1500 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3061.97476535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35832633
PAW double counting = 5303.26117527 -5241.69092097
entropy T*S EENTRO = 0.01162238
eigenvalues EBANDS = -598.07109115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27665358 eV
energy without entropy = -89.28827596 energy(sigma->0) = -89.28052771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8289731E-01 (-0.1256569E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0494799 magnetization
Broyden mixing:
rms(total) = 0.45092E-01 rms(broyden)= 0.45070E-01
rms(prec ) = 0.93922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.3702 1.1502 1.1502 1.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3076.93732665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27894508
PAW double counting = 5550.47592944 -5488.94911585
entropy T*S EENTRO = 0.01163222
eigenvalues EBANDS = -583.90282043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19375627 eV
energy without entropy = -89.20538849 energy(sigma->0) = -89.19763368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1192854E-01 (-0.5078731E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0375299 magnetization
Broyden mixing:
rms(total) = 0.34538E-01 rms(broyden)= 0.34523E-01
rms(prec ) = 0.62244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5636
2.3180 2.3180 0.9100 1.1359 1.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3085.88976230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65634456
PAW double counting = 5602.85184444 -5541.34334043
entropy T*S EENTRO = 0.01167442
eigenvalues EBANDS = -575.29758833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18182773 eV
energy without entropy = -89.19350215 energy(sigma->0) = -89.18571920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1537123E-02 (-0.1278074E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0436553 magnetization
Broyden mixing:
rms(total) = 0.12883E-01 rms(broyden)= 0.12875E-01
rms(prec ) = 0.34591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.6542 2.2832 1.0045 1.0045 1.1330 1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3087.50569107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59585061
PAW double counting = 5539.08466497 -5477.53456618
entropy T*S EENTRO = 0.01166145
eigenvalues EBANDS = -573.66428455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18336485 eV
energy without entropy = -89.19502630 energy(sigma->0) = -89.18725200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1470117E-02 (-0.3265475E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0438775 magnetization
Broyden mixing:
rms(total) = 0.12711E-01 rms(broyden)= 0.12710E-01
rms(prec ) = 0.25425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5986
2.7423 2.7423 0.9342 1.2676 1.2676 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3090.08973619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67562719
PAW double counting = 5544.88251266 -5483.32759998
entropy T*S EENTRO = 0.01166892
eigenvalues EBANDS = -571.16630747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18483497 eV
energy without entropy = -89.19650389 energy(sigma->0) = -89.18872461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.5839292E-02 (-0.3579516E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0419622 magnetization
Broyden mixing:
rms(total) = 0.78090E-02 rms(broyden)= 0.78044E-02
rms(prec ) = 0.13906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6954
3.7407 2.3382 2.3382 0.9275 1.1308 1.1308 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3092.05454160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69506096
PAW double counting = 5539.36009149 -5477.79919456
entropy T*S EENTRO = 0.01168576
eigenvalues EBANDS = -569.23277622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19067426 eV
energy without entropy = -89.20236002 energy(sigma->0) = -89.19456951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2712490E-02 (-0.8745599E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0414251 magnetization
Broyden mixing:
rms(total) = 0.55750E-02 rms(broyden)= 0.55742E-02
rms(prec ) = 0.92122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7465
4.4716 2.4390 2.4390 1.1921 1.1921 0.9919 0.9004 1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.06802559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72344823
PAW double counting = 5546.04451871 -5484.48363166
entropy T*S EENTRO = 0.01168142
eigenvalues EBANDS = -568.25037777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19338675 eV
energy without entropy = -89.20506817 energy(sigma->0) = -89.19728056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3054887E-02 (-0.1278218E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0418794 magnetization
Broyden mixing:
rms(total) = 0.42724E-02 rms(broyden)= 0.42685E-02
rms(prec ) = 0.63486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7838
5.3658 2.6125 2.1965 1.4282 1.1374 1.1374 0.9436 0.9436 1.0367 1.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.27477258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71471679
PAW double counting = 5540.88387054 -5479.32328382
entropy T*S EENTRO = 0.01167541
eigenvalues EBANDS = -568.03764789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19644164 eV
energy without entropy = -89.20811705 energy(sigma->0) = -89.20033344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1004010E-02 (-0.1636637E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0420563 magnetization
Broyden mixing:
rms(total) = 0.24564E-02 rms(broyden)= 0.24562E-02
rms(prec ) = 0.38838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8782
6.1178 2.7450 2.3976 1.8477 0.9253 1.1004 1.1004 1.1421 1.1421 1.0712
1.0712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.24710539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70745371
PAW double counting = 5540.42319800 -5478.86206504
entropy T*S EENTRO = 0.01167813
eigenvalues EBANDS = -568.05960496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19744565 eV
energy without entropy = -89.20912377 energy(sigma->0) = -89.20133836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1162779E-02 (-0.2277488E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0419712 magnetization
Broyden mixing:
rms(total) = 0.11508E-02 rms(broyden)= 0.11487E-02
rms(prec ) = 0.19203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
6.6745 3.1382 2.4045 2.2337 1.0416 1.0416 1.4063 1.1333 1.1333 1.0018
1.0018 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.30554709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70592419
PAW double counting = 5542.56866763 -5481.00808023
entropy T*S EENTRO = 0.01168018
eigenvalues EBANDS = -568.00025302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19860843 eV
energy without entropy = -89.21028861 energy(sigma->0) = -89.20250182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.5093454E-03 (-0.4807465E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0420549 magnetization
Broyden mixing:
rms(total) = 0.77768E-03 rms(broyden)= 0.77741E-03
rms(prec ) = 0.11449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9634
7.1672 3.6876 2.5786 2.1755 1.0664 1.0664 1.3480 1.1258 1.1258 1.1659
1.1659 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.27050286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70335628
PAW double counting = 5542.62404220 -5481.06352521
entropy T*S EENTRO = 0.01167905
eigenvalues EBANDS = -568.03316715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19911777 eV
energy without entropy = -89.21079682 energy(sigma->0) = -89.20301079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1714556E-03 (-0.2343460E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0420913 magnetization
Broyden mixing:
rms(total) = 0.44518E-03 rms(broyden)= 0.44467E-03
rms(prec ) = 0.63389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9882
7.2472 4.0812 2.4162 2.4162 1.8960 1.5480 1.0543 1.0543 1.1412 1.1412
1.0224 1.0224 0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.27041526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70329937
PAW double counting = 5542.85051091 -5481.28996476
entropy T*S EENTRO = 0.01167823
eigenvalues EBANDS = -568.03339763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19928923 eV
energy without entropy = -89.21096746 energy(sigma->0) = -89.20318197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 427
total energy-change (2. order) :-0.1028759E-03 (-0.1557356E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0419905 magnetization
Broyden mixing:
rms(total) = 0.48837E-03 rms(broyden)= 0.48821E-03
rms(prec ) = 0.63215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9904
7.5593 4.3717 2.6571 2.6175 2.0262 1.0468 1.0468 1.3381 1.0563 1.0563
1.1232 1.1232 0.9081 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.26608129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70355214
PAW double counting = 5542.72689896 -5481.16647581
entropy T*S EENTRO = 0.01167820
eigenvalues EBANDS = -568.03796422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19939210 eV
energy without entropy = -89.21107031 energy(sigma->0) = -89.20328484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1399119E-04 (-0.2227633E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0419733 magnetization
Broyden mixing:
rms(total) = 0.36633E-03 rms(broyden)= 0.36631E-03
rms(prec ) = 0.47052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0080
7.6680 4.6792 2.6803 2.6803 2.0533 1.3796 1.3796 1.0666 1.0666 1.3833
1.1295 1.1295 0.9985 0.9985 0.9179 0.9179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.26887215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70370070
PAW double counting = 5542.69643036 -5481.13602338
entropy T*S EENTRO = 0.01167839
eigenvalues EBANDS = -568.03531992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19940609 eV
energy without entropy = -89.21108448 energy(sigma->0) = -89.20329889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1103041E-04 (-0.6732315E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0419784 magnetization
Broyden mixing:
rms(total) = 0.29497E-03 rms(broyden)= 0.29464E-03
rms(prec ) = 0.37726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
7.8037 4.8301 2.8791 2.4015 2.0471 1.7393 1.1109 1.1109 1.0350 1.0350
1.1293 1.1293 1.0579 1.0579 0.9480 0.9480 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.26936815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70359025
PAW double counting = 5542.51539510 -5480.95493892
entropy T*S EENTRO = 0.01167885
eigenvalues EBANDS = -568.03477416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19941712 eV
energy without entropy = -89.21109597 energy(sigma->0) = -89.20331007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4344047E-06 (-0.1410007E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0419784 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1129.19384872
-Hartree energ DENC = -3093.26888248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70358257
PAW double counting = 5542.51291674 -5480.95244525
entropy T*S EENTRO = 0.01167878
eigenvalues EBANDS = -568.03526783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19941756 eV
energy without entropy = -89.21109634 energy(sigma->0) = -89.20331048
--------------------------------------------------------------------------------------------------------
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 -79.5319 2 -78.9904 3 -80.1439 4 -80.9110 5 -93.2058
6 -92.8206 7 -93.7200 8 -92.7268 9 -39.8459 10 -39.7895
11 -39.2881 12 -39.3165 13 -40.2210 14 -40.2209 15 -38.5061
16 -38.9211 17 -39.2885 18 -44.5403
E-fermi : -4.9546 XC(G=0): -2.5941 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3033 2.00000
2 -24.3332 2.00000
3 -23.6265 2.00000
4 -22.8479 2.00000
5 -14.3830 2.00000
6 -13.3430 2.00000
7 -13.0198 2.00000
8 -11.9143 2.00000
9 -10.7234 2.00000
10 -10.2826 2.00000
11 -9.7548 2.00000
12 -9.3446 2.00000
13 -9.2146 2.00000
14 -8.7602 2.00000
15 -8.6604 2.00000
16 -8.3273 2.00000
17 -8.2062 2.00000
18 -7.5985 2.00000
19 -7.3328 2.00000
20 -7.0644 2.00000
21 -6.6572 2.00000
22 -6.4483 2.00000
23 -6.1758 2.00000
24 -5.5640 2.00014
25 -5.1184 1.98968
26 -0.1045 -0.00000
27 0.0064 -0.00000
28 0.1239 -0.00000
29 0.6511 0.00000
30 0.9064 0.00000
31 1.1790 0.00000
32 1.3052 0.00000
33 1.4056 0.00000
34 1.5478 0.00000
35 1.6780 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3039 2.00000
2 -24.3336 2.00000
3 -23.6270 2.00000
4 -22.8483 2.00000
5 -14.3832 2.00000
6 -13.3435 2.00000
7 -13.0200 2.00000
8 -11.9150 2.00000
9 -10.7232 2.00000
10 -10.2825 2.00000
11 -9.7557 2.00000
12 -9.3449 2.00000
13 -9.2166 2.00000
14 -8.7593 2.00000
15 -8.6609 2.00000
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18 -7.5989 2.00000
19 -7.3335 2.00000
20 -7.0659 2.00000
21 -6.6572 2.00000
22 -6.4510 2.00000
23 -6.1768 2.00000
24 -5.5649 2.00014
25 -5.1193 1.99165
26 -0.0855 -0.00000
27 0.0996 -0.00000
28 0.2237 -0.00000
29 0.6138 0.00000
30 0.7595 0.00000
31 1.0132 0.00000
32 1.2057 0.00000
33 1.3801 0.00000
34 1.5877 0.00000
35 1.6834 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3039 2.00000
2 -24.3337 2.00000
3 -23.6269 2.00000
4 -22.8484 2.00000
5 -14.3823 2.00000
6 -13.3444 2.00000
7 -13.0218 2.00000
8 -11.9137 2.00000
9 -10.7217 2.00000
10 -10.2765 2.00000
11 -9.7571 2.00000
12 -9.3595 2.00000
13 -9.2154 2.00000
14 -8.7599 2.00000
15 -8.6602 2.00000
16 -8.3272 2.00000
17 -8.2045 2.00000
18 -7.5962 2.00000
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20 -7.0634 2.00000
21 -6.6531 2.00000
22 -6.4459 2.00000
23 -6.1805 2.00000
24 -5.5683 2.00013
25 -5.1274 2.00944
26 -0.0685 -0.00000
27 0.0363 -0.00000
28 0.2122 -0.00000
29 0.6662 0.00000
30 0.8270 0.00000
31 1.0678 0.00000
32 1.1950 0.00000
33 1.3502 0.00000
34 1.5111 0.00000
35 1.7323 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3040 2.00000
2 -24.3336 2.00000
3 -23.6269 2.00000
4 -22.8484 2.00000
5 -14.3832 2.00000
6 -13.3433 2.00000
7 -13.0201 2.00000
8 -11.9147 2.00000
9 -10.7236 2.00000
10 -10.2830 2.00000
11 -9.7555 2.00000
12 -9.3453 2.00000
13 -9.2155 2.00000
14 -8.7607 2.00000
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18 -7.5996 2.00000
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22 -6.4498 2.00000
23 -6.1763 2.00000
24 -5.5650 2.00014
25 -5.1187 1.99027
26 -0.1043 -0.00000
27 0.0702 -0.00000
28 0.1793 -0.00000
29 0.6062 0.00000
30 0.7782 0.00000
31 1.1762 0.00000
32 1.3086 0.00000
33 1.3322 0.00000
34 1.4829 0.00000
35 1.7397 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3039 2.00000
2 -24.3337 2.00000
3 -23.6269 2.00000
4 -22.8483 2.00000
5 -14.3822 2.00000
6 -13.3444 2.00000
7 -13.0218 2.00000
8 -11.9139 2.00000
9 -10.7211 2.00000
10 -10.2758 2.00000
11 -9.7574 2.00000
12 -9.3595 2.00000
13 -9.2169 2.00000
14 -8.7586 2.00000
15 -8.6604 2.00000
16 -8.3271 2.00000
17 -8.2046 2.00000
18 -7.5957 2.00000
19 -7.3296 2.00000
20 -7.0644 2.00000
21 -6.6523 2.00000
22 -6.4479 2.00000
23 -6.1811 2.00000
24 -5.5683 2.00013
25 -5.1275 2.00963
26 -0.0248 -0.00000
27 0.1261 -0.00000
28 0.2635 -0.00000
29 0.6094 0.00000
30 0.8383 0.00000
31 1.0067 0.00000
32 1.1229 0.00000
33 1.3146 0.00000
34 1.4301 0.00000
35 1.5921 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3038 2.00000
2 -24.3336 2.00000
3 -23.6269 2.00000
4 -22.8484 2.00000
5 -14.3822 2.00000
6 -13.3443 2.00000
7 -13.0219 2.00000
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10 -10.2764 2.00000
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12 -9.3600 2.00000
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14 -8.7599 2.00000
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17 -8.2047 2.00000
18 -7.5965 2.00000
19 -7.3302 2.00000
20 -7.0620 2.00000
21 -6.6533 2.00000
22 -6.4468 2.00000
23 -6.1804 2.00000
24 -5.5686 2.00013
25 -5.1271 2.00869
26 -0.0760 -0.00000
27 0.0395 -0.00000
28 0.2827 -0.00000
29 0.6917 0.00000
30 0.8871 0.00000
31 1.0368 0.00000
32 1.2827 0.00000
33 1.3058 0.00000
34 1.4281 0.00000
35 1.5251 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3039 2.00000
2 -24.3336 2.00000
3 -23.6270 2.00000
4 -22.8483 2.00000
5 -14.3832 2.00000
6 -13.3435 2.00000
7 -13.0200 2.00000
8 -11.9150 2.00000
9 -10.7230 2.00000
10 -10.2824 2.00000
11 -9.7558 2.00000
12 -9.3453 2.00000
13 -9.2169 2.00000
14 -8.7592 2.00000
15 -8.6610 2.00000
16 -8.3268 2.00000
17 -8.2072 2.00000
18 -7.5991 2.00000
19 -7.3338 2.00000
20 -7.0646 2.00000
21 -6.6579 2.00000
22 -6.4514 2.00000
23 -6.1765 2.00000
24 -5.5652 2.00014
25 -5.1190 1.99092
26 -0.1217 -0.00000
27 0.1102 -0.00000
28 0.3545 -0.00000
29 0.6064 0.00000
30 0.8689 0.00000
31 0.9578 0.00000
32 1.1971 0.00000
33 1.3385 0.00000
34 1.5376 0.00000
35 1.6138 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3035 2.00000
2 -24.3332 2.00000
3 -23.6266 2.00000
4 -22.8479 2.00000
5 -14.3820 2.00000
6 -13.3441 2.00000
7 -13.0216 2.00000
8 -11.9136 2.00000
9 -10.7205 2.00000
10 -10.2754 2.00000
11 -9.7572 2.00000
12 -9.3595 2.00000
13 -9.2169 2.00000
14 -8.7582 2.00000
15 -8.6599 2.00000
16 -8.3256 2.00000
17 -8.2045 2.00000
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20 -7.0626 2.00000
21 -6.6523 2.00000
22 -6.4480 2.00000
23 -6.1803 2.00000
24 -5.5681 2.00013
25 -5.1270 2.00865
26 -0.0724 -0.00000
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30 0.9222 0.00000
31 1.1162 0.00000
32 1.2292 0.00000
33 1.2672 0.00000
34 1.4570 0.00000
35 1.5751 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
13.653 -16.727 -0.045 -0.022 0.015 0.056 0.028 -0.019
-16.727 20.523 0.057 0.028 -0.019 -0.072 -0.036 0.025
-0.045 0.057 -10.226 0.015 -0.044 12.627 -0.020 0.059
-0.022 0.028 0.015 -10.216 0.059 -0.020 12.614 -0.078
0.015 -0.019 -0.044 0.059 -10.307 0.059 -0.078 12.736
0.056 -0.072 12.627 -0.020 0.059 -15.510 0.026 -0.080
0.028 -0.036 -0.020 12.614 -0.078 0.026 -15.493 0.105
-0.019 0.025 0.059 -0.078 12.736 -0.080 0.105 -15.657
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.158 0.080 -0.055 0.064 0.032 -0.022
0.575 0.142 0.146 0.072 -0.049 0.030 0.014 -0.010
0.158 0.146 2.287 -0.033 0.082 0.294 -0.021 0.060
0.080 0.072 -0.033 2.290 -0.117 -0.021 0.284 -0.080
-0.055 -0.049 0.082 -0.117 2.453 0.060 -0.080 0.405
0.064 0.030 0.294 -0.021 0.060 0.043 -0.006 0.017
0.032 0.014 -0.021 0.284 -0.080 -0.006 0.041 -0.022
-0.022 -0.010 0.060 -0.080 0.405 0.017 -0.022 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 61.03331 1356.47281 -288.31439 -93.38823 -121.42998 -674.18820
Hartree 811.02189 1719.45613 562.78980 -53.80938 -80.88324 -470.15751
E(xc) -204.24788 -203.23534 -204.54962 -0.03708 -0.20008 -0.64247
Local -1458.22926 -3617.13697 -871.31733 141.04640 198.05026 1127.78388
n-local 13.55367 15.83573 14.96774 -2.55304 0.63885 2.84175
augment 8.02122 5.68189 8.29174 0.81106 0.12058 0.35152
Kinetic 759.40789 710.87961 768.47715 8.72861 3.90994 12.47195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9061097 -4.5130740 -2.1218549 0.7983328 0.2063228 -1.5390693
in kB -3.0539257 -7.2307448 -3.3995878 1.2790707 0.3305657 -2.4658620
external PRESSURE = -4.5614194 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
-----------------------------------------------------------------------------------------------
-.561E+02 0.198E+03 0.692E+02 0.624E+02 -.217E+03 -.783E+02 -.614E+01 0.183E+02 0.899E+01 0.273E-03 -.334E-03 -.581E-03
-.100E+03 -.397E+02 0.125E+03 0.940E+02 0.423E+02 -.133E+03 0.634E+01 -.252E+01 0.768E+01 -.122E-03 0.348E-03 -.448E-03
0.647E+02 0.694E+02 -.191E+03 -.575E+02 -.778E+02 0.208E+03 -.731E+01 0.844E+01 -.172E+02 -.297E-03 0.390E-03 -.651E-03
0.103E+03 -.103E+03 0.314E+02 -.917E+02 0.824E+02 -.498E+02 -.110E+02 0.202E+02 0.187E+02 0.365E-03 -.513E-03 -.457E-03
0.119E+03 0.148E+03 -.121E+02 -.121E+03 -.151E+03 0.108E+02 0.162E+01 0.259E+01 0.128E+01 -.205E-03 -.630E-03 -.537E-03
-.176E+03 0.637E+02 0.442E+02 0.179E+03 -.640E+02 -.452E+02 -.320E+01 0.428E+00 0.858E+00 -.138E-03 0.926E-03 -.464E-03
0.986E+02 -.807E+02 -.142E+03 -.101E+03 0.818E+02 0.145E+03 0.214E+01 -.837E+00 -.343E+01 -.639E-04 0.943E-03 -.360E-03
-.556E+02 -.145E+03 0.612E+02 0.629E+02 0.152E+03 -.649E+02 -.744E+01 -.767E+01 0.354E+01 0.869E-05 -.815E-03 -.111E-03
0.106E+02 0.425E+02 -.277E+02 -.107E+02 -.453E+02 0.297E+02 0.487E-01 0.269E+01 -.185E+01 -.126E-04 -.887E-04 -.408E-04
0.458E+02 0.164E+02 0.275E+02 -.485E+02 -.163E+02 -.296E+02 0.253E+01 -.850E-01 0.199E+01 -.334E-04 -.261E-04 -.713E-04
-.309E+02 0.206E+02 0.418E+02 0.321E+02 -.217E+02 -.445E+02 -.119E+01 0.113E+01 0.269E+01 0.227E-04 -.162E-04 -.606E-04
-.461E+02 0.799E+01 -.270E+02 0.480E+02 -.797E+01 0.290E+02 -.206E+01 0.118E+00 -.222E+01 0.439E-04 0.140E-04 -.368E-04
0.515E+02 -.127E+02 -.148E+02 -.548E+02 0.131E+02 0.149E+02 0.318E+01 -.503E+00 0.371E-01 -.299E-04 0.203E-04 -.802E-05
-.108E+02 -.242E+02 -.484E+02 0.124E+02 0.256E+02 0.510E+02 -.163E+01 -.137E+01 -.248E+01 0.171E-04 0.770E-04 0.325E-04
0.892E+01 -.438E+02 0.139E+02 -.996E+01 0.455E+02 -.140E+02 0.114E+01 -.207E+01 0.814E-01 0.349E-04 0.492E-05 -.336E-04
-.103E+02 -.218E+02 0.465E+02 0.110E+02 0.223E+02 -.495E+02 -.307E+00 -.536E+00 0.297E+01 0.416E-04 -.158E-04 0.526E-05
-.380E+02 -.291E+02 -.214E+02 0.403E+02 0.301E+02 0.235E+02 -.202E+01 -.104E+01 -.210E+01 -.370E-04 -.126E-04 -.693E-04
0.450E+02 -.975E+02 0.301E+01 -.473E+02 0.105E+03 -.369E+01 0.222E+01 -.753E+01 0.589E+00 0.116E-03 -.295E-03 -.157E-04
-----------------------------------------------------------------------------------------------
0.230E+02 -.298E+02 -.202E+02 0.853E-13 0.000E+00 0.222E-14 -.230E+02 0.298E+02 0.202E+02 -.167E-04 -.232E-04 -.391E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70502 2.27628 4.91209 0.151854 -0.032152 -0.149127
5.32321 4.82076 4.23610 0.019113 0.139733 0.170786
3.24625 3.56362 6.72307 -0.057047 0.061640 0.062639
3.35453 5.95301 5.37187 -0.167979 -0.056033 0.334837
3.30889 2.23275 5.73967 0.023213 0.027026 -0.017737
5.91666 3.32470 4.49026 0.048446 0.134931 -0.104601
2.86808 5.13538 6.79189 -0.060723 0.214597 -0.062442
5.06164 6.50769 4.28281 -0.145713 0.040622 -0.204360
3.27876 1.02323 6.58495 0.000741 -0.090594 0.148656
2.14293 2.27886 4.82928 -0.114446 -0.001944 -0.139823
6.48624 2.78901 3.22106 0.014707 0.040296 0.054666
6.93984 3.28023 5.59798 -0.183789 0.143358 -0.183186
1.40275 5.37340 6.79110 -0.078284 -0.058648 0.203007
3.59706 5.76171 7.91969 -0.047689 -0.038285 0.110832
4.10961 7.77564 4.37774 0.094443 -0.329363 0.018208
5.25238 6.75389 2.82322 0.376481 -0.064569 -0.087446
6.04937 6.98192 5.28839 0.220466 -0.044625 -0.067006
3.05764 6.89310 5.32941 -0.093795 -0.085989 -0.087903
-----------------------------------------------------------------------------------
total drift: -0.013325 -0.014862 0.002210
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1994175585 eV
energy without entropy= -89.2110963353 energy(sigma->0) = -89.20331048
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.218
2 1.233 2.967 0.004 4.204
3 1.236 2.978 0.005 4.219
4 1.252 2.944 0.010 4.206
5 0.675 0.967 0.310 1.953
6 0.667 0.947 0.308 1.922
7 0.679 0.957 0.288 1.924
8 0.661 0.893 0.217 1.770
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.149 0.000 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 9.15 15.64 1.15 25.94
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 161.658
User time (sec): 160.347
System time (sec): 1.312
Elapsed time (sec): 161.911
Maximum memory used (kb): 894104.
Average memory used (kb): N/A
Minor page faults: 154820
Major page faults: 0
Voluntary context switches: 3974