./iterations/neb0_image04_iter273_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 09:14:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.263 0.492- 6 1.63 5 1.63
2 0.564 0.506 0.431- 6 1.63 8 1.64
3 0.279 0.349 0.668- 5 1.63 7 1.64
4 0.219 0.577 0.552- 18 0.97 7 1.65
5 0.327 0.230 0.567- 9 1.48 10 1.49 1 1.63 3 1.63
6 0.600 0.348 0.449- 11 1.48 12 1.48 1 1.63 2 1.63
7 0.235 0.504 0.699- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.588 0.666 0.402- 16 1.49 17 1.49 15 1.49 2 1.64
9 0.344 0.108 0.649- 5 1.48
10 0.222 0.214 0.463- 5 1.49
11 0.649 0.296 0.320- 6 1.48
12 0.701 0.333 0.556- 6 1.48
13 0.107 0.502 0.776- 7 1.50
14 0.342 0.570 0.779- 7 1.49
15 0.468 0.742 0.446- 8 1.49
16 0.610 0.685 0.257- 8 1.49
17 0.706 0.714 0.479- 8 1.49
18 0.179 0.665 0.545- 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)
0.468457980 0.262655190 0.492279980
0.563952810 0.506377560 0.431365310
0.279253140 0.349280130 0.667659420
0.219169460 0.577110710 0.551908500
0.327255350 0.230176150 0.566988440
0.600122760 0.348361060 0.449073350
0.235144150 0.503837520 0.699234630
0.587958820 0.665567060 0.402357350
0.344088640 0.107745130 0.649069880
0.221987920 0.213744570 0.463435640
0.648892900 0.295782830 0.319881140
0.701412820 0.333110150 0.555943150
0.106924700 0.502302310 0.776100090
0.342184480 0.570050200 0.779250040
0.467668130 0.741911110 0.445741220
0.610381990 0.685403250 0.256598980
0.705798950 0.714024790 0.479286620
0.179430950 0.665078040 0.544884560
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)
0.46845798 0.26265519 0.49227998
0.56395281 0.50637756 0.43136531
0.27925314 0.34928013 0.66765942
0.21916946 0.57711071 0.55190850
0.32725535 0.23017615 0.56698844
0.60012276 0.34836106 0.44907335
0.23514415 0.50383752 0.69923463
0.58795882 0.66556706 0.40235735
0.34408864 0.10774513 0.64906988
0.22198792 0.21374457 0.46343564
0.64889290 0.29578283 0.31988114
0.70141282 0.33311015 0.55594315
0.10692470 0.50230231 0.77610009
0.34218448 0.57005020 0.77925004
0.46766813 0.74191111 0.44574122
0.61038199 0.68540325 0.25659898
0.70579895 0.71402479 0.47928662
0.17943095 0.66507804 0.54488456
position of ions in cartesian coordinates (Angst):
4.68457980 2.62655190 4.92279980
5.63952810 5.06377560 4.31365310
2.79253140 3.49280130 6.67659420
2.19169460 5.77110710 5.51908500
3.27255350 2.30176150 5.66988440
6.00122760 3.48361060 4.49073350
2.35144150 5.03837520 6.99234630
5.87958820 6.65567060 4.02357350
3.44088640 1.07745130 6.49069880
2.21987920 2.13744570 4.63435640
6.48892900 2.95782830 3.19881140
7.01412820 3.33110150 5.55943150
1.06924700 5.02302310 7.76100090
3.42184480 5.70050200 7.79250040
4.67668130 7.41911110 4.45741220
6.10381990 6.85403250 2.56598980
7.05798950 7.14024790 4.79286620
1.79430950 6.65078040 5.44884560
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3672933E+03 (-0.1431458E+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 = 863.64147250
-Hartree energ DENC = -2655.38922648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87105610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00899807
eigenvalues EBANDS = -273.56385508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.29326309 eV
energy without entropy = 367.28426502 energy(sigma->0) = 367.29026374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3667920E+03 (-0.3558220E+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 = 863.64147250
-Hartree energ DENC = -2655.38922648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87105610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00256246
eigenvalues EBANDS = -640.34942114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.50126143 eV
energy without entropy = 0.49869897 energy(sigma->0) = 0.50040727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9672822E+02 (-0.9644385E+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 = 863.64147250
-Hartree energ DENC = -2655.38922648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87105610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02602908
eigenvalues EBANDS = -737.10110433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.22695514 eV
energy without entropy = -96.25298423 energy(sigma->0) = -96.23563150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4209601E+01 (-0.4200747E+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 = 863.64147250
-Hartree energ DENC = -2655.38922648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87105610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02823345
eigenvalues EBANDS = -741.31290980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43655624 eV
energy without entropy = -100.46478969 energy(sigma->0) = -100.44596739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8137026E-01 (-0.8134094E-01)
number of electron 50.0000086 magnetization
augmentation part 2.6934381 magnetization
Broyden mixing:
rms(total) = 0.22533E+01 rms(broyden)= 0.22522E+01
rms(prec ) = 0.27667E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2655.38922648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87105610
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02823540
eigenvalues EBANDS = -741.39428201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51792651 eV
energy without entropy = -100.54616191 energy(sigma->0) = -100.52733831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8809180E+01 (-0.3147444E+01)
number of electron 50.0000070 magnetization
augmentation part 2.1315979 magnetization
Broyden mixing:
rms(total) = 0.11827E+01 rms(broyden)= 0.11823E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
1.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2760.29352634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68889464
PAW double counting = 3140.56314536 -3079.02154782
entropy T*S EENTRO = 0.02624063
eigenvalues EBANDS = -632.94857644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70874627 eV
energy without entropy = -91.73498690 energy(sigma->0) = -91.71749315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8721455E+00 (-0.1831728E+00)
number of electron 50.0000070 magnetization
augmentation part 2.0444714 magnetization
Broyden mixing:
rms(total) = 0.48648E+00 rms(broyden)= 0.48638E+00
rms(prec ) = 0.59794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1222 1.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2787.56396037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84126384
PAW double counting = 4817.69069174 -4756.28823175
entropy T*S EENTRO = 0.02565943
eigenvalues EBANDS = -606.81864734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83660075 eV
energy without entropy = -90.86226018 energy(sigma->0) = -90.84515389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4146584E+00 (-0.5451550E-01)
number of electron 50.0000070 magnetization
augmentation part 2.0636226 magnetization
Broyden mixing:
rms(total) = 0.18047E+00 rms(broyden)= 0.18044E+00
rms(prec ) = 0.24694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
2.1240 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2803.33333539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.11604285
PAW double counting = 5547.68618887 -5486.29746502
entropy T*S EENTRO = 0.02524491
eigenvalues EBANDS = -591.89524223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42194233 eV
energy without entropy = -90.44718724 energy(sigma->0) = -90.43035730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9107906E-01 (-0.1656464E-01)
number of electron 50.0000071 magnetization
augmentation part 2.0730924 magnetization
Broyden mixing:
rms(total) = 0.57590E-01 rms(broyden)= 0.57514E-01
rms(prec ) = 0.10882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3343
2.2530 1.1292 1.1292 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2817.87308765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05718504
PAW double counting = 5875.52717158 -5814.18949257
entropy T*S EENTRO = 0.02633671
eigenvalues EBANDS = -578.15560007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33086326 eV
energy without entropy = -90.35719997 energy(sigma->0) = -90.33964216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1397731E-01 (-0.3571287E-02)
number of electron 50.0000071 magnetization
augmentation part 2.0649534 magnetization
Broyden mixing:
rms(total) = 0.35002E-01 rms(broyden)= 0.34991E-01
rms(prec ) = 0.71196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
2.1741 1.7836 1.0522 1.0522 0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2824.25614757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36188365
PAW double counting = 5920.88485248 -5859.56796996
entropy T*S EENTRO = 0.02501112
eigenvalues EBANDS = -572.04113937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31688596 eV
energy without entropy = -90.34189708 energy(sigma->0) = -90.32522300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1657465E-02 (-0.1309884E-02)
number of electron 50.0000070 magnetization
augmentation part 2.0594684 magnetization
Broyden mixing:
rms(total) = 0.22204E-01 rms(broyden)= 0.22190E-01
rms(prec ) = 0.46999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4324
2.3724 2.3724 1.0850 1.0850 0.8399 0.8399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2829.10959984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50129732
PAW double counting = 5894.21488896 -5832.88106402
entropy T*S EENTRO = 0.02470346
eigenvalues EBANDS = -567.34539300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31854342 eV
energy without entropy = -90.34324688 energy(sigma->0) = -90.32677791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3227712E-02 (-0.3397138E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0623184 magnetization
Broyden mixing:
rms(total) = 0.12744E-01 rms(broyden)= 0.12720E-01
rms(prec ) = 0.28990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.5083 2.5083 1.1832 1.1832 0.9953 0.7725 0.7725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2831.75142061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54761699
PAW double counting = 5856.16048061 -5794.80234734
entropy T*S EENTRO = 0.02519846
eigenvalues EBANDS = -564.77792295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32177113 eV
energy without entropy = -90.34696960 energy(sigma->0) = -90.33017062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3110631E-02 (-0.1881198E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0638851 magnetization
Broyden mixing:
rms(total) = 0.11406E-01 rms(broyden)= 0.11394E-01
rms(prec ) = 0.21336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.9686 2.4131 1.4452 1.1507 1.1507 0.9996 0.7530 0.7530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2833.21333274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56987055
PAW double counting = 5845.36039572 -5783.99179607
entropy T*S EENTRO = 0.02481174
eigenvalues EBANDS = -563.35145467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32488176 eV
energy without entropy = -90.34969351 energy(sigma->0) = -90.33315235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 815
total energy-change (2. order) :-0.3411210E-02 (-0.2483107E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0613702 magnetization
Broyden mixing:
rms(total) = 0.67446E-02 rms(broyden)= 0.67300E-02
rms(prec ) = 0.12787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
3.9583 2.4850 2.0499 1.1149 1.1149 0.9177 0.9177 0.7212 0.7212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.04413639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61292292
PAW double counting = 5852.54343985 -5791.17698909
entropy T*S EENTRO = 0.02504102
eigenvalues EBANDS = -561.56519496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32829297 eV
energy without entropy = -90.35333399 energy(sigma->0) = -90.33663998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2042609E-02 (-0.4708652E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0613731 magnetization
Broyden mixing:
rms(total) = 0.47826E-02 rms(broyden)= 0.47800E-02
rms(prec ) = 0.82211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
4.5047 2.4254 2.4254 1.1803 1.1803 1.0312 1.0312 0.9740 0.7294 0.7294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.53775593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60742467
PAW double counting = 5848.58599773 -5787.21561091
entropy T*S EENTRO = 0.02490797
eigenvalues EBANDS = -561.07192279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33033558 eV
energy without entropy = -90.35524355 energy(sigma->0) = -90.33863824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.2577352E-02 (-0.8969325E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0623161 magnetization
Broyden mixing:
rms(total) = 0.34592E-02 rms(broyden)= 0.34561E-02
rms(prec ) = 0.53877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7147
5.6717 2.7121 1.9872 1.9872 1.0925 1.0925 0.9649 0.9649 0.9405 0.7243
0.7243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.79671130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60351919
PAW double counting = 5848.74239422 -5787.37194816
entropy T*S EENTRO = 0.02496262
eigenvalues EBANDS = -560.81175321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33291294 eV
energy without entropy = -90.35787556 energy(sigma->0) = -90.34123381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9128531E-03 (-0.1501731E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0623211 magnetization
Broyden mixing:
rms(total) = 0.29721E-02 rms(broyden)= 0.29701E-02
rms(prec ) = 0.42408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
5.8275 2.8632 2.3439 1.7596 1.1578 1.1578 0.9655 0.9655 1.0078 0.9423
0.7242 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.71996158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59394006
PAW double counting = 5845.64973128 -5784.27872322
entropy T*S EENTRO = 0.02488731
eigenvalues EBANDS = -560.88032333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33382579 eV
energy without entropy = -90.35871309 energy(sigma->0) = -90.34212156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) :-0.5934708E-03 (-0.1211895E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0623226 magnetization
Broyden mixing:
rms(total) = 0.11015E-02 rms(broyden)= 0.10997E-02
rms(prec ) = 0.18182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7700
6.4902 2.9925 2.4587 1.6612 1.6612 1.0303 1.0303 1.1716 1.1716 0.9467
0.9467 0.7242 0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.76902531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59411556
PAW double counting = 5847.63664821 -5786.26537122
entropy T*S EENTRO = 0.02491427
eigenvalues EBANDS = -560.83232446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33441926 eV
energy without entropy = -90.35933353 energy(sigma->0) = -90.34272402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4394225E-03 (-0.7561013E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0620284 magnetization
Broyden mixing:
rms(total) = 0.91732E-03 rms(broyden)= 0.91636E-03
rms(prec ) = 0.12307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8171
6.9174 3.6933 2.5838 2.1480 1.3939 0.9949 0.9949 1.0978 1.0978 1.0363
1.0363 0.9972 0.7240 0.7240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.79244923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59550844
PAW double counting = 5848.77274778 -5787.40206131
entropy T*S EENTRO = 0.02490003
eigenvalues EBANDS = -560.81012808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33485868 eV
energy without entropy = -90.35975871 energy(sigma->0) = -90.34315869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1162270E-03 (-0.8767196E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0620497 magnetization
Broyden mixing:
rms(total) = 0.79984E-03 rms(broyden)= 0.79968E-03
rms(prec ) = 0.10524E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
7.2907 4.0097 2.5175 2.3324 1.3155 1.3155 1.0692 1.0692 1.2278 1.1686
1.1686 0.7251 0.7251 0.9141 0.9141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.78051747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59447542
PAW double counting = 5848.75171271 -5787.38088962
entropy T*S EENTRO = 0.02491163
eigenvalues EBANDS = -560.82129127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33497491 eV
energy without entropy = -90.35988654 energy(sigma->0) = -90.34327879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.7473001E-04 (-0.1262919E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0620964 magnetization
Broyden mixing:
rms(total) = 0.45988E-03 rms(broyden)= 0.45960E-03
rms(prec ) = 0.60975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
7.4625 4.2679 2.5159 2.5159 1.6235 1.2721 1.2721 1.0407 1.0407 1.0052
1.0052 1.0055 1.0055 0.8790 0.7245 0.7245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.76631925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59381970
PAW double counting = 5848.33335186 -5786.96254280
entropy T*S EENTRO = 0.02490658
eigenvalues EBANDS = -560.83488943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33504964 eV
energy without entropy = -90.35995622 energy(sigma->0) = -90.34335183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2495250E-04 (-0.6347029E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0620829 magnetization
Broyden mixing:
rms(total) = 0.24039E-03 rms(broyden)= 0.24008E-03
rms(prec ) = 0.30754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8633
7.7108 4.5211 2.5851 2.5851 1.7869 1.2757 1.2757 1.4773 1.0053 1.0053
1.1350 1.1350 0.7247 0.7247 0.9175 0.9175 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.76684001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59408139
PAW double counting = 5848.24774107 -5786.87705508
entropy T*S EENTRO = 0.02490517
eigenvalues EBANDS = -560.83453082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33507459 eV
energy without entropy = -90.35997976 energy(sigma->0) = -90.34337631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.9267686E-05 (-0.2712481E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0620829 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.64147250
-Hartree energ DENC = -2835.76885129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59425429
PAW double counting = 5848.16706035 -5786.79642409
entropy T*S EENTRO = 0.02490262
eigenvalues EBANDS = -560.83264943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33508386 eV
energy without entropy = -90.35998648 energy(sigma->0) = -90.34338473
--------------------------------------------------------------------------------------------------------
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 -79.7053 2 -79.6368 3 -79.5976 4 -79.5429 5 -93.0315
6 -93.0360 7 -92.9402 8 -92.6661 9 -39.6233 10 -39.5301
11 -39.6059 12 -39.5839 13 -39.4769 14 -39.4391 15 -39.6063
16 -39.6372 17 -39.6484 18 -43.9732
E-fermi : -5.6742 XC(G=0): -2.6749 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1919 2.00000
2 -23.9787 2.00000
3 -23.6149 2.00000
4 -23.3310 2.00000
5 -14.1898 2.00000
6 -13.4776 2.00000
7 -12.5450 2.00000
8 -11.5271 2.00000
9 -10.4367 2.00000
10 -9.8501 2.00000
11 -9.4518 2.00000
12 -9.2964 2.00000
13 -8.8193 2.00000
14 -8.5578 2.00000
15 -8.5015 2.00000
16 -8.0686 2.00000
17 -7.8745 2.00000
18 -7.3756 2.00000
19 -7.2097 2.00000
20 -7.0817 2.00000
21 -6.7378 2.00000
22 -6.3995 2.00000
23 -6.1913 2.00156
24 -5.8732 2.04924
25 -5.8223 1.94652
26 -0.0932 0.00000
27 0.1531 0.00000
28 0.4785 0.00000
29 0.6688 0.00000
30 0.9903 0.00000
31 1.2045 0.00000
32 1.3899 0.00000
33 1.5061 0.00000
34 1.6227 0.00000
35 1.7009 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1923 2.00000
2 -23.9791 2.00000
3 -23.6154 2.00000
4 -23.3315 2.00000
5 -14.1900 2.00000
6 -13.4781 2.00000
7 -12.5451 2.00000
8 -11.5281 2.00000
9 -10.4351 2.00000
10 -9.8510 2.00000
11 -9.4512 2.00000
12 -9.3001 2.00000
13 -8.8195 2.00000
14 -8.5552 2.00000
15 -8.5023 2.00000
16 -8.0701 2.00000
17 -7.8755 2.00000
18 -7.3756 2.00000
19 -7.2096 2.00000
20 -7.0828 2.00000
21 -6.7405 2.00000
22 -6.4017 2.00000
23 -6.1915 2.00156
24 -5.8717 2.04761
25 -5.8270 1.96071
26 0.1093 0.00000
27 0.2112 0.00000
28 0.4378 0.00000
29 0.5903 0.00000
30 0.9673 0.00000
31 1.0343 0.00000
32 1.3998 0.00000
33 1.4495 0.00000
34 1.5964 0.00000
35 1.6085 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1923 2.00000
2 -23.9791 2.00000
3 -23.6153 2.00000
4 -23.3317 2.00000
5 -14.1896 2.00000
6 -13.4781 2.00000
7 -12.5465 2.00000
8 -11.5276 2.00000
9 -10.4321 2.00000
10 -9.8525 2.00000
11 -9.4581 2.00000
12 -9.2966 2.00000
13 -8.8180 2.00000
14 -8.5543 2.00000
15 -8.5010 2.00000
16 -8.0706 2.00000
17 -7.8786 2.00000
18 -7.3757 2.00000
19 -7.2119 2.00000
20 -7.0807 2.00000
21 -6.7389 2.00000
22 -6.3995 2.00000
23 -6.1944 2.00146
24 -5.8734 2.04942
25 -5.8198 1.93849
26 -0.0257 0.00000
27 0.2366 0.00000
28 0.5297 0.00000
29 0.6953 0.00000
30 0.8264 0.00000
31 1.0288 0.00000
32 1.2052 0.00000
33 1.5324 0.00000
34 1.6465 0.00000
35 1.7802 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1924 2.00000
2 -23.9791 2.00000
3 -23.6154 2.00000
4 -23.3314 2.00000
5 -14.1900 2.00000
6 -13.4779 2.00000
7 -12.5453 2.00000
8 -11.5277 2.00000
9 -10.4367 2.00000
10 -9.8507 2.00000
11 -9.4521 2.00000
12 -9.2970 2.00000
13 -8.8197 2.00000
14 -8.5583 2.00000
15 -8.5020 2.00000
16 -8.0695 2.00000
17 -7.8752 2.00000
18 -7.3761 2.00000
19 -7.2100 2.00000
20 -7.0826 2.00000
21 -6.7383 2.00000
22 -6.4001 2.00000
23 -6.1924 2.00153
24 -5.8732 2.04917
25 -5.8239 1.95147
26 -0.0444 0.00000
27 0.1810 0.00000
28 0.5856 0.00000
29 0.6872 0.00000
30 0.7274 0.00000
31 1.2225 0.00000
32 1.3638 0.00000
33 1.4611 0.00000
34 1.6594 0.00000
35 1.6695 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1923 2.00000
2 -23.9790 2.00000
3 -23.6154 2.00000
4 -23.3316 2.00000
5 -14.1896 2.00000
6 -13.4782 2.00000
7 -12.5462 2.00000
8 -11.5282 2.00000
9 -10.4302 2.00000
10 -9.8530 2.00000
11 -9.4572 2.00000
12 -9.2999 2.00000
13 -8.8177 2.00000
14 -8.5513 2.00000
15 -8.5011 2.00000
16 -8.0718 2.00000
17 -7.8790 2.00000
18 -7.3747 2.00000
19 -7.2113 2.00000
20 -7.0809 2.00000
21 -6.7407 2.00000
22 -6.4009 2.00000
23 -6.1939 2.00148
24 -5.8711 2.04686
25 -5.8237 1.95080
26 0.1694 0.00000
27 0.2809 0.00000
28 0.5352 0.00000
29 0.6033 0.00000
30 0.8482 0.00000
31 0.9987 0.00000
32 1.2424 0.00000
33 1.3656 0.00000
34 1.4879 0.00000
35 1.6628 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1922 2.00000
2 -23.9791 2.00000
3 -23.6154 2.00000
4 -23.3315 2.00000
5 -14.1896 2.00000
6 -13.4780 2.00000
7 -12.5465 2.00000
8 -11.5276 2.00000
9 -10.4318 2.00000
10 -9.8528 2.00000
11 -9.4579 2.00000
12 -9.2966 2.00000
13 -8.8178 2.00000
14 -8.5542 2.00000
15 -8.5011 2.00000
16 -8.0708 2.00000
17 -7.8786 2.00000
18 -7.3755 2.00000
19 -7.2113 2.00000
20 -7.0808 2.00000
21 -6.7389 2.00000
22 -6.3993 2.00000
23 -6.1950 2.00144
24 -5.8725 2.04844
25 -5.8206 1.94111
26 -0.0076 0.00000
27 0.3053 0.00000
28 0.5315 0.00000
29 0.6986 0.00000
30 0.8622 0.00000
31 0.9591 0.00000
32 1.3159 0.00000
33 1.4127 0.00000
34 1.5664 0.00000
35 1.6414 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1922 2.00000
2 -23.9792 2.00000
3 -23.6155 2.00000
4 -23.3314 2.00000
5 -14.1900 2.00000
6 -13.4781 2.00000
7 -12.5451 2.00000
8 -11.5282 2.00000
9 -10.4349 2.00000
10 -9.8513 2.00000
11 -9.4513 2.00000
12 -9.3002 2.00000
13 -8.8193 2.00000
14 -8.5552 2.00000
15 -8.5023 2.00000
16 -8.0705 2.00000
17 -7.8753 2.00000
18 -7.3753 2.00000
19 -7.2089 2.00000
20 -7.0828 2.00000
21 -6.7403 2.00000
22 -6.4015 2.00000
23 -6.1921 2.00154
24 -5.8705 2.04622
25 -5.8282 1.96413
26 0.1035 0.00000
27 0.2417 0.00000
28 0.5684 0.00000
29 0.6784 0.00000
30 0.8926 0.00000
31 1.0080 0.00000
32 1.2378 0.00000
33 1.3442 0.00000
34 1.5744 0.00000
35 1.6520 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1919 2.00000
2 -23.9787 2.00000
3 -23.6150 2.00000
4 -23.3312 2.00000
5 -14.1894 2.00000
6 -13.4780 2.00000
7 -12.5460 2.00000
8 -11.5277 2.00000
9 -10.4298 2.00000
10 -9.8530 2.00000
11 -9.4568 2.00000
12 -9.2996 2.00000
13 -8.8171 2.00000
14 -8.5510 2.00000
15 -8.5008 2.00000
16 -8.0716 2.00000
17 -7.8785 2.00000
18 -7.3739 2.00000
19 -7.2100 2.00000
20 -7.0804 2.00000
21 -6.7401 2.00000
22 -6.4002 2.00000
23 -6.1940 2.00147
24 -5.8694 2.04490
25 -5.8244 1.95284
26 0.1526 0.00000
27 0.3362 0.00000
28 0.5980 0.00000
29 0.6180 0.00000
30 0.9210 0.00000
31 1.0647 0.00000
32 1.1021 0.00000
33 1.3203 0.00000
34 1.5105 0.00000
35 1.6482 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
13.685 -16.768 -0.026 -0.016 0.004 0.033 0.020 -0.006
-16.768 20.575 0.034 0.020 -0.006 -0.043 -0.025 0.007
-0.026 0.034 -10.252 0.021 -0.055 12.664 -0.027 0.073
-0.016 0.020 0.021 -10.244 0.058 -0.027 12.653 -0.078
0.004 -0.006 -0.055 0.058 -10.350 0.073 -0.078 12.794
0.033 -0.043 12.664 -0.027 0.073 -15.562 0.037 -0.099
0.020 -0.025 -0.027 12.653 -0.078 0.037 -15.547 0.104
-0.006 0.007 0.073 -0.078 12.794 -0.099 0.104 -15.737
total augmentation occupancy for first ion, spin component: 1
3.040 0.589 0.093 0.055 -0.016 0.037 0.022 -0.006
0.589 0.142 0.085 0.050 -0.015 0.016 0.010 -0.003
0.093 0.085 2.286 -0.045 0.115 0.288 -0.028 0.075
0.055 0.050 -0.045 2.289 -0.115 -0.028 0.280 -0.079
-0.016 -0.015 0.115 -0.115 2.496 0.075 -0.079 0.422
0.037 0.016 0.288 -0.028 0.075 0.041 -0.008 0.022
0.022 0.010 -0.028 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.422 0.022 -0.022 0.080
------------------------ 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 351.68927 950.77445 -438.82427 -63.88751 -143.09001 -505.34203
Hartree 1089.88265 1345.90792 399.97410 -34.13395 -95.10687 -363.24054
E(xc) -204.59641 -203.55673 -204.73074 -0.14106 -0.12137 -0.28505
Local -2031.42276 -2836.77227 -556.46413 88.29599 232.66495 857.73513
n-local 15.73246 15.70000 16.54921 -0.24855 -0.14892 0.17572
augment 8.10703 5.98274 8.19953 0.63254 0.25530 0.35809
Kinetic 760.85135 712.31765 765.35036 9.56874 5.56688 10.60437
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2233505 -2.1131840 -2.4128848 0.0861954 0.0199723 0.0056863
in kB -3.5622018 -3.3856955 -3.8658694 0.1381004 0.0319991 0.0091105
external PRESSURE = -3.6045889 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.151E+03 0.574E+02 0.484E+02 -.162E+03 -.638E+02 -.185E+01 0.108E+02 0.634E+01 -.293E-03 -.969E-03 0.111E-03
-.461E+02 -.669E+02 0.527E+02 0.339E+02 0.665E+02 -.506E+02 0.122E+02 0.273E+00 -.203E+01 -.123E-03 0.128E-03 0.184E-03
0.662E+02 0.801E+02 -.152E+03 -.674E+02 -.871E+02 0.166E+03 0.119E+01 0.722E+01 -.135E+02 -.402E-03 0.236E-03 0.495E-03
0.820E+02 -.105E+03 0.990E+02 -.683E+02 0.820E+02 -.125E+03 -.138E+02 0.228E+02 0.260E+02 0.687E-03 -.122E-02 -.526E-04
0.767E+02 0.156E+03 0.657E+01 -.793E+02 -.158E+03 -.708E+01 0.226E+01 0.270E+01 0.467E+00 0.221E-03 0.249E-03 0.220E-03
-.150E+03 0.695E+02 0.409E+02 0.154E+03 -.709E+02 -.414E+02 -.391E+01 0.146E+01 0.501E+00 -.272E-03 -.120E-02 0.259E-03
0.549E+02 -.743E+02 -.155E+03 -.555E+02 0.766E+02 0.157E+03 0.625E+00 -.236E+01 -.238E+01 -.442E-04 0.542E-04 -.522E-03
-.455E+02 -.142E+03 0.463E+02 0.460E+02 0.146E+03 -.470E+02 -.653E+00 -.314E+01 0.645E+00 -.227E-04 0.117E-02 -.462E-04
0.170E+01 0.448E+02 -.255E+02 -.130E+01 -.475E+02 0.273E+02 -.358E+00 0.263E+01 -.178E+01 0.793E-05 -.973E-04 0.732E-04
0.377E+02 0.220E+02 0.326E+02 -.399E+02 -.224E+02 -.349E+02 0.226E+01 0.315E+00 0.221E+01 -.187E-04 -.750E-05 -.782E-05
-.261E+02 0.221E+02 0.424E+02 0.272E+02 -.233E+02 -.454E+02 -.106E+01 0.114E+01 0.283E+01 0.557E-04 -.198E-03 -.101E-03
-.415E+02 0.119E+02 -.276E+02 0.438E+02 -.123E+02 0.300E+02 -.218E+01 0.338E+00 -.232E+01 0.103E-03 -.100E-03 0.106E-03
0.387E+02 -.578E+01 -.340E+02 -.413E+02 0.573E+01 0.355E+02 0.267E+01 0.510E-01 -.161E+01 0.334E-04 -.246E-04 -.253E-04
-.216E+02 -.261E+02 -.394E+02 0.238E+02 0.274E+02 0.411E+02 -.225E+01 -.139E+01 -.168E+01 -.495E-04 0.383E-04 -.286E-04
0.168E+02 -.337E+02 -.713E+00 -.193E+02 0.353E+02 0.162E+01 0.253E+01 -.158E+01 -.918E+00 -.746E-04 0.185E-03 0.563E-04
-.105E+02 -.175E+02 0.409E+02 0.110E+02 0.179E+02 -.440E+02 -.459E+00 -.406E+00 0.306E+01 0.209E-04 0.188E-03 -.100E-03
-.321E+02 -.244E+02 -.138E+02 0.346E+02 0.255E+02 0.154E+02 -.245E+01 -.102E+01 -.162E+01 -.118E-04 0.120E-03 0.761E-05
0.473E+02 -.939E+02 0.138E+02 -.507E+02 0.102E+03 -.146E+02 0.340E+01 -.758E+01 0.874E+00 0.305E-03 -.565E-03 0.883E-04
-----------------------------------------------------------------------------------------------
0.187E+01 -.322E+02 -.151E+02 0.711E-13 0.426E-13 0.693E-13 -.184E+01 0.322E+02 0.150E+02 0.122E-03 -.201E-02 0.717E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68458 2.62655 4.92280 -0.016755 -0.041133 -0.036464
5.63953 5.06378 4.31365 -0.095513 -0.168889 0.101454
2.79253 3.49280 6.67659 0.043536 0.178855 0.232227
2.19169 5.77111 5.51909 -0.060069 -0.034621 -0.054988
3.27255 2.30176 5.66988 -0.265291 0.004490 -0.038786
6.00123 3.48361 4.49073 0.084980 0.083483 -0.004076
2.35144 5.03838 6.99235 0.008073 -0.023308 0.013721
5.87959 6.65567 4.02357 -0.075591 0.134376 -0.001807
3.44089 1.07745 6.49070 0.042707 -0.067915 0.013987
2.21988 2.13745 4.63436 -0.005288 -0.091055 -0.087427
6.48893 2.95783 3.19881 0.041660 -0.096265 -0.159618
7.01413 3.33110 5.55943 0.146317 0.007537 0.117806
1.06925 5.02302 7.76100 0.040058 0.006240 -0.071693
3.42184 5.70050 7.79250 0.011874 -0.045313 0.011272
4.67668 7.41911 4.45741 -0.021364 0.004855 -0.011424
6.10382 6.85403 2.56599 0.038184 0.061840 -0.071901
7.05799 7.14025 4.79287 0.103625 0.034765 0.015941
1.79431 6.65078 5.44885 -0.021143 0.052059 0.031775
-----------------------------------------------------------------------------------
total drift: 0.022672 0.004040 -0.009109
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3350838591 eV
energy without entropy= -90.3599864782 energy(sigma->0) = -90.34338473
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.991 0.004 4.227
2 1.230 2.990 0.004 4.224
3 1.232 2.986 0.004 4.223
4 1.243 2.952 0.010 4.205
5 0.670 0.963 0.319 1.953
6 0.669 0.968 0.321 1.958
7 0.672 0.959 0.303 1.934
8 0.687 0.984 0.210 1.881
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.80 1.18 26.14
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.504
User time (sec): 161.197
System time (sec): 1.308
Elapsed time (sec): 162.798
Maximum memory used (kb): 889032.
Average memory used (kb): N/A
Minor page faults: 172949
Major page faults: 0
Voluntary context switches: 4292