./iterations/neb0_image04_iter259_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 08:35:36
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 0.467 0.261 0.491- 6 1.64 5 1.64
2 0.557 0.505 0.427- 6 1.63 8 1.64
3 0.284 0.349 0.673- 7 1.64 5 1.64
4 0.239 0.580 0.553- 18 0.97 7 1.66
5 0.326 0.230 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.348 0.447- 12 1.49 11 1.49 2 1.63 1 1.64
7 0.241 0.504 0.700- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.581 0.665 0.401- 15 1.48 17 1.49 16 1.49 2 1.64
9 0.344 0.106 0.648- 5 1.49
10 0.218 0.215 0.466- 5 1.49
11 0.648 0.291 0.319- 6 1.49
12 0.700 0.339 0.555- 6 1.49
13 0.106 0.508 0.764- 7 1.49
14 0.343 0.563 0.792- 7 1.49
15 0.456 0.738 0.437- 8 1.48
16 0.613 0.689 0.257- 8 1.49
17 0.694 0.715 0.484- 8 1.49
18 0.194 0.665 0.547- 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)
0.466814540 0.261409490 0.490861600
0.556817490 0.504712050 0.427044550
0.284330970 0.348568890 0.673301830
0.239169240 0.579981300 0.553115400
0.325723630 0.230203930 0.567965420
0.598540260 0.348097420 0.447248220
0.241247600 0.504215840 0.700264410
0.580597600 0.665263330 0.401206180
0.343676870 0.105788710 0.648214410
0.218124690 0.214629590 0.465812790
0.648180540 0.291459670 0.319081980
0.700300430 0.339457190 0.555234700
0.106444310 0.508199920 0.764012120
0.343005690 0.562779270 0.792017110
0.456300730 0.738082420 0.436989880
0.613031470 0.689059070 0.257399320
0.694209890 0.715305110 0.483979570
0.193570000 0.665304600 0.547308770
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)
0.46681454 0.26140949 0.49086160
0.55681749 0.50471205 0.42704455
0.28433097 0.34856889 0.67330183
0.23916924 0.57998130 0.55311540
0.32572363 0.23020393 0.56796542
0.59854026 0.34809742 0.44724822
0.24124760 0.50421584 0.70026441
0.58059760 0.66526333 0.40120618
0.34367687 0.10578871 0.64821441
0.21812469 0.21462959 0.46581279
0.64818054 0.29145967 0.31908198
0.70030043 0.33945719 0.55523470
0.10644431 0.50819992 0.76401212
0.34300569 0.56277927 0.79201711
0.45630073 0.73808242 0.43698988
0.61303147 0.68905907 0.25739932
0.69420989 0.71530511 0.48397957
0.19357000 0.66530460 0.54730877
position of ions in cartesian coordinates (Angst):
4.66814540 2.61409490 4.90861600
5.56817490 5.04712050 4.27044550
2.84330970 3.48568890 6.73301830
2.39169240 5.79981300 5.53115400
3.25723630 2.30203930 5.67965420
5.98540260 3.48097420 4.47248220
2.41247600 5.04215840 7.00264410
5.80597600 6.65263330 4.01206180
3.43676870 1.05788710 6.48214410
2.18124690 2.14629590 4.65812790
6.48180540 2.91459670 3.19081980
7.00300430 3.39457190 5.55234700
1.06444310 5.08199920 7.64012120
3.43005690 5.62779270 7.92017110
4.56300730 7.38082420 4.36989880
6.13031470 6.89059070 2.57399320
6.94209890 7.15305110 4.83979570
1.93570000 6.65304600 5.47308770
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4064 (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) : 0.3671261E+03 (-0.1429995E+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 = 880.54867538
-Hartree energ DENC = -2674.07253493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81637280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00864565
eigenvalues EBANDS = -271.89987450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.12610238 eV
energy without entropy = 367.11745673 energy(sigma->0) = 367.12322050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3661951E+03 (-0.3549597E+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 = 880.54867538
-Hartree energ DENC = -2674.07253493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81637280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00433526
eigenvalues EBANDS = -638.09065358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.93101291 eV
energy without entropy = 0.92667765 energy(sigma->0) = 0.92956782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9701027E+02 (-0.9672085E+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 = 880.54867538
-Hartree energ DENC = -2674.07253493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81637280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02575757
eigenvalues EBANDS = -735.12234585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07925705 eV
energy without entropy = -96.10501462 energy(sigma->0) = -96.08784290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4258828E+01 (-0.4249336E+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 = 880.54867538
-Hartree energ DENC = -2674.07253493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81637280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02902316
eigenvalues EBANDS = -739.38443933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33808493 eV
energy without entropy = -100.36710809 energy(sigma->0) = -100.34775932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8349232E-01 (-0.8346321E-01)
number of electron 49.9999994 magnetization
augmentation part 2.6849988 magnetization
Broyden mixing:
rms(total) = 0.22363E+01 rms(broyden)= 0.22352E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2674.07253493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81637280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02895782
eigenvalues EBANDS = -739.46786631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42157725 eV
energy without entropy = -100.45053507 energy(sigma->0) = -100.43122986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8726995E+01 (-0.3124683E+01)
number of electron 49.9999991 magnetization
augmentation part 2.1212410 magnetization
Broyden mixing:
rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01
rms(prec ) = 0.13100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
1.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2778.40693203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59554188
PAW double counting = 3118.98691834 -3057.42282424
entropy T*S EENTRO = 0.02619473
eigenvalues EBANDS = -631.65730701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69458176 eV
energy without entropy = -91.72077650 energy(sigma->0) = -91.70331334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8581109E+00 (-0.1822854E+00)
number of electron 49.9999992 magnetization
augmentation part 2.0362386 magnetization
Broyden mixing:
rms(total) = 0.48526E+00 rms(broyden)= 0.48516E+00
rms(prec ) = 0.59704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1240 1.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2805.22684644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71238500
PAW double counting = 4755.15639758 -4693.71544905
entropy T*S EENTRO = 0.02658924
eigenvalues EBANDS = -605.97337377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83647085 eV
energy without entropy = -90.86306010 energy(sigma->0) = -90.84533393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4106445E+00 (-0.5503919E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0556750 magnetization
Broyden mixing:
rms(total) = 0.17924E+00 rms(broyden)= 0.17920E+00
rms(prec ) = 0.24780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
2.1009 1.0654 1.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2821.03006277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98323795
PAW double counting = 5474.19842146 -5412.76879142
entropy T*S EENTRO = 0.02566578
eigenvalues EBANDS = -591.01812396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42582639 eV
energy without entropy = -90.45149217 energy(sigma->0) = -90.43438165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9144164E-01 (-0.1499281E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0646833 magnetization
Broyden mixing:
rms(total) = 0.59100E-01 rms(broyden)= 0.59007E-01
rms(prec ) = 0.11178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
2.2619 1.1204 1.1204 0.7970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2835.23913032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89467949
PAW double counting = 5783.88886358 -5722.50683931
entropy T*S EENTRO = 0.02658751
eigenvalues EBANDS = -577.58237227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33438475 eV
energy without entropy = -90.36097226 energy(sigma->0) = -90.34324725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1578803E-01 (-0.4041796E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0568515 magnetization
Broyden mixing:
rms(total) = 0.35797E-01 rms(broyden)= 0.35787E-01
rms(prec ) = 0.72468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3379
2.2059 1.6372 1.0347 1.0347 0.7768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2841.96759587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22333186
PAW double counting = 5839.41392837 -5778.05433639
entropy T*S EENTRO = 0.02511491
eigenvalues EBANDS = -571.14286617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31859672 eV
energy without entropy = -90.34371163 energy(sigma->0) = -90.32696836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1780577E-02 (-0.1360270E-02)
number of electron 49.9999992 magnetization
augmentation part 2.0513208 magnetization
Broyden mixing:
rms(total) = 0.25098E-01 rms(broyden)= 0.25062E-01
rms(prec ) = 0.51703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
2.3463 2.3463 1.0469 1.0469 0.8049 0.8049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2846.55824647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35078808
PAW double counting = 5811.63386444 -5750.25737302
entropy T*S EENTRO = 0.02459800
eigenvalues EBANDS = -566.69783489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32037730 eV
energy without entropy = -90.34497530 energy(sigma->0) = -90.32857663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2597073E-02 (-0.3125562E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0531063 magnetization
Broyden mixing:
rms(total) = 0.14002E-01 rms(broyden)= 0.13956E-01
rms(prec ) = 0.31556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4134
2.5373 2.5373 1.1785 1.1785 0.9845 0.7389 0.7389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2849.44124294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41205430
PAW double counting = 5781.21867740 -5719.81982680
entropy T*S EENTRO = 0.02524272
eigenvalues EBANDS = -563.90170563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32297437 eV
energy without entropy = -90.34821709 energy(sigma->0) = -90.33138861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3383512E-02 (-0.3044870E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0554545 magnetization
Broyden mixing:
rms(total) = 0.11104E-01 rms(broyden)= 0.11092E-01
rms(prec ) = 0.21079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4367
2.8905 2.4472 1.4935 1.1308 1.1308 0.9419 0.7293 0.7293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2851.00534341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42895263
PAW double counting = 5765.59277921 -5704.17833740
entropy T*S EENTRO = 0.02475744
eigenvalues EBANDS = -562.37299293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32635788 eV
energy without entropy = -90.35111532 energy(sigma->0) = -90.33461036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.3431785E-02 (-0.1705627E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0539079 magnetization
Broyden mixing:
rms(total) = 0.47543E-02 rms(broyden)= 0.47476E-02
rms(prec ) = 0.11129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
4.3016 2.5024 2.1170 1.1330 1.1330 0.9975 0.9256 0.7121 0.7121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2852.70663302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46902504
PAW double counting = 5768.70188069 -5707.29005829
entropy T*S EENTRO = 0.02488402
eigenvalues EBANDS = -560.71271468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32978967 eV
energy without entropy = -90.35467369 energy(sigma->0) = -90.33808434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2694246E-02 (-0.7156645E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0530093 magnetization
Broyden mixing:
rms(total) = 0.47907E-02 rms(broyden)= 0.47881E-02
rms(prec ) = 0.80468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
4.5846 2.6056 2.3067 1.1508 1.1508 1.0593 1.0593 0.9367 0.7213 0.7213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.46815041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47055241
PAW double counting = 5766.40216537 -5704.98900578
entropy T*S EENTRO = 0.02478879
eigenvalues EBANDS = -559.95666086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33248391 eV
energy without entropy = -90.35727270 energy(sigma->0) = -90.34074684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2044249E-02 (-0.4825504E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0539747 magnetization
Broyden mixing:
rms(total) = 0.29850E-02 rms(broyden)= 0.29792E-02
rms(prec ) = 0.52197E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
5.8010 2.7916 2.2659 1.8362 1.0967 1.0967 0.9557 0.9557 0.9280 0.7197
0.7197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.60439903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46442362
PAW double counting = 5765.50300229 -5704.08881505
entropy T*S EENTRO = 0.02491773
eigenvalues EBANDS = -559.81748428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33452816 eV
energy without entropy = -90.35944589 energy(sigma->0) = -90.34283407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1338633E-02 (-0.2557124E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0542614 magnetization
Broyden mixing:
rms(total) = 0.34050E-02 rms(broyden)= 0.34034E-02
rms(prec ) = 0.45704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.8989 3.0028 2.2707 2.0786 1.1296 1.1296 0.9631 0.9009 0.7160 0.7160
0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.54836219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45416443
PAW double counting = 5763.21754110 -5701.80306508
entropy T*S EENTRO = 0.02483351
eigenvalues EBANDS = -559.86480514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33586679 eV
energy without entropy = -90.36070030 energy(sigma->0) = -90.34414463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.4947197E-03 (-0.8539881E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0541544 magnetization
Broyden mixing:
rms(total) = 0.16306E-02 rms(broyden)= 0.16301E-02
rms(prec ) = 0.23189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
6.4361 3.1771 2.3856 1.7387 1.7387 1.0593 1.0593 1.1187 1.1187 0.7202
0.7202 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.58806078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45475811
PAW double counting = 5765.52416047 -5704.10983674
entropy T*S EENTRO = 0.02484454
eigenvalues EBANDS = -559.82605368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33636151 eV
energy without entropy = -90.36120605 energy(sigma->0) = -90.34464303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3083774E-03 (-0.1273683E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0536645 magnetization
Broyden mixing:
rms(total) = 0.14778E-02 rms(broyden)= 0.14757E-02
rms(prec ) = 0.18974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7885
6.7964 3.5822 2.5739 2.1890 1.4359 0.9897 0.9897 1.0907 1.0907 0.7198
0.7198 0.9702 0.9702 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.61530993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45695153
PAW double counting = 5767.33505798 -5705.92114500
entropy T*S EENTRO = 0.02482182
eigenvalues EBANDS = -559.80087286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33666989 eV
energy without entropy = -90.36149171 energy(sigma->0) = -90.34494383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9745923E-04 (-0.1098983E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0536965 magnetization
Broyden mixing:
rms(total) = 0.10540E-02 rms(broyden)= 0.10540E-02
rms(prec ) = 0.13387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
7.2565 3.9551 2.5356 2.3378 1.1568 1.1568 1.4181 1.1572 1.1572 0.7205
0.7205 1.0098 1.0098 0.8632 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.60960567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45651592
PAW double counting = 5766.95968429 -5705.54558310
entropy T*S EENTRO = 0.02482375
eigenvalues EBANDS = -559.80642911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33676735 eV
energy without entropy = -90.36159110 energy(sigma->0) = -90.34504193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 575
total energy-change (2. order) :-0.6646528E-04 (-0.2779308E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0537712 magnetization
Broyden mixing:
rms(total) = 0.33012E-03 rms(broyden)= 0.32799E-03
rms(prec ) = 0.47505E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
7.5651 4.4101 2.6214 2.6214 2.0452 1.1535 1.1535 1.1022 1.1022 1.1765
1.0083 1.0083 0.7197 0.7197 0.8635 0.8308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.59699492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45580856
PAW double counting = 5766.07697030 -5704.66276956
entropy T*S EENTRO = 0.02481748
eigenvalues EBANDS = -559.81849225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33683381 eV
energy without entropy = -90.36165129 energy(sigma->0) = -90.34510631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4233681E-04 (-0.5113128E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0537479 magnetization
Broyden mixing:
rms(total) = 0.18416E-03 rms(broyden)= 0.18410E-03
rms(prec ) = 0.24665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8724
7.7440 4.6601 2.8053 2.4950 2.0480 1.1508 1.1508 1.4600 1.1058 1.1058
1.0197 1.0197 0.7201 0.7201 0.9063 0.9063 0.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.59727634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45615876
PAW double counting = 5765.99272993 -5704.57869032
entropy T*S EENTRO = 0.02482148
eigenvalues EBANDS = -559.81844623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33687615 eV
energy without entropy = -90.36169763 energy(sigma->0) = -90.34514998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5240193E-05 (-0.1837895E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0537479 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.54867538
-Hartree energ DENC = -2853.59355433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45592517
PAW double counting = 5765.78345444 -5704.36936457
entropy T*S EENTRO = 0.02482418
eigenvalues EBANDS = -559.82199286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33688139 eV
energy without entropy = -90.36170557 energy(sigma->0) = -90.34515612
--------------------------------------------------------------------------------------------------------
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 -79.6360 2 -79.5908 3 -79.6119 4 -79.5911 5 -93.0664
6 -93.0550 7 -92.9408 8 -92.6486 9 -39.5630 10 -39.5760
11 -39.6015 12 -39.5984 13 -39.5046 14 -39.4452 15 -39.6123
16 -39.5734 17 -39.6140 18 -43.9984
E-fermi : -5.6869 XC(G=0): -2.6722 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.9445 2.00000
3 -23.5948 2.00000
4 -23.2835 2.00000
5 -14.1203 2.00000
6 -13.4078 2.00000
7 -12.4832 2.00000
8 -11.4971 2.00000
9 -10.4292 2.00000
10 -9.8550 2.00000
11 -9.4012 2.00000
12 -9.2864 2.00000
13 -8.7741 2.00000
14 -8.6050 2.00000
15 -8.4631 2.00000
16 -8.0312 2.00000
17 -7.8378 2.00000
18 -7.3707 2.00000
19 -7.2011 2.00000
20 -7.1191 2.00000
21 -6.7041 2.00000
22 -6.3845 2.00001
23 -6.1883 2.00225
24 -5.8808 2.04334
25 -5.8365 1.95094
26 -0.0981 0.00000
27 0.1573 0.00000
28 0.4822 0.00000
29 0.6486 0.00000
30 0.9757 0.00000
31 1.1883 0.00000
32 1.3955 0.00000
33 1.5028 0.00000
34 1.6075 0.00000
35 1.7407 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -23.9449 2.00000
3 -23.5954 2.00000
4 -23.2840 2.00000
5 -14.1205 2.00000
6 -13.4082 2.00000
7 -12.4835 2.00000
8 -11.4980 2.00000
9 -10.4276 2.00000
10 -9.8562 2.00000
11 -9.4008 2.00000
12 -9.2900 2.00000
13 -8.7740 2.00000
14 -8.6027 2.00000
15 -8.4640 2.00000
16 -8.0326 2.00000
17 -7.8387 2.00000
18 -7.3705 2.00000
19 -7.2009 2.00000
20 -7.1208 2.00000
21 -6.7061 2.00000
22 -6.3865 2.00001
23 -6.1888 2.00222
24 -5.8774 2.03899
25 -5.8428 1.96912
26 0.1010 0.00000
27 0.2081 0.00000
28 0.4592 0.00000
29 0.5718 0.00000
30 0.9320 0.00000
31 1.0193 0.00000
32 1.3878 0.00000
33 1.4488 0.00000
34 1.6057 0.00000
35 1.6465 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2003 2.00000
2 -23.9448 2.00000
3 -23.5953 2.00000
4 -23.2842 2.00000
5 -14.1200 2.00000
6 -13.4082 2.00000
7 -12.4849 2.00000
8 -11.4976 2.00000
9 -10.4245 2.00000
10 -9.8574 2.00000
11 -9.4077 2.00000
12 -9.2866 2.00000
13 -8.7733 2.00000
14 -8.5991 2.00000
15 -8.4650 2.00000
16 -8.0330 2.00000
17 -7.8425 2.00000
18 -7.3681 2.00000
19 -7.2052 2.00000
20 -7.1181 2.00000
21 -6.7044 2.00000
22 -6.3840 2.00001
23 -6.1915 2.00209
24 -5.8812 2.04386
25 -5.8340 1.94342
26 -0.0254 0.00000
27 0.2464 0.00000
28 0.5004 0.00000
29 0.6823 0.00000
30 0.8360 0.00000
31 1.0237 0.00000
32 1.1681 0.00000
33 1.5433 0.00000
34 1.6941 0.00000
35 1.7565 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2003 2.00000
2 -23.9449 2.00000
3 -23.5952 2.00000
4 -23.2840 2.00000
5 -14.1205 2.00000
6 -13.4080 2.00000
7 -12.4836 2.00000
8 -11.4977 2.00000
9 -10.4292 2.00000
10 -9.8556 2.00000
11 -9.4016 2.00000
12 -9.2870 2.00000
13 -8.7744 2.00000
14 -8.6052 2.00000
15 -8.4637 2.00000
16 -8.0323 2.00000
17 -7.8383 2.00000
18 -7.3712 2.00000
19 -7.2013 2.00000
20 -7.1203 2.00000
21 -6.7047 2.00000
22 -6.3850 2.00001
23 -6.1894 2.00219
24 -5.8806 2.04308
25 -5.8382 1.95621
26 -0.0496 0.00000
27 0.1849 0.00000
28 0.5673 0.00000
29 0.6837 0.00000
30 0.7270 0.00000
31 1.2099 0.00000
32 1.3570 0.00000
33 1.4665 0.00000
34 1.6287 0.00000
35 1.6770 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2002 2.00000
2 -23.9448 2.00000
3 -23.5953 2.00000
4 -23.2841 2.00000
5 -14.1200 2.00000
6 -13.4083 2.00000
7 -12.4846 2.00000
8 -11.4980 2.00000
9 -10.4225 2.00000
10 -9.8580 2.00000
11 -9.4069 2.00000
12 -9.2898 2.00000
13 -8.7728 2.00000
14 -8.5964 2.00000
15 -8.4653 2.00000
16 -8.0340 2.00000
17 -7.8429 2.00000
18 -7.3671 2.00000
19 -7.2044 2.00000
20 -7.1191 2.00000
21 -6.7054 2.00000
22 -6.3854 2.00001
23 -6.1914 2.00209
24 -5.8771 2.03858
25 -5.8393 1.95932
26 0.1658 0.00000
27 0.2950 0.00000
28 0.5097 0.00000
29 0.5890 0.00000
30 0.8416 0.00000
31 0.9964 0.00000
32 1.2272 0.00000
33 1.3643 0.00000
34 1.4535 0.00000
35 1.6871 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2001 2.00000
2 -23.9448 2.00000
3 -23.5953 2.00000
4 -23.2840 2.00000
5 -14.1201 2.00000
6 -13.4081 2.00000
7 -12.4849 2.00000
8 -11.4977 2.00000
9 -10.4242 2.00000
10 -9.8577 2.00000
11 -9.4075 2.00000
12 -9.2867 2.00000
13 -8.7731 2.00000
14 -8.5988 2.00000
15 -8.4651 2.00000
16 -8.0335 2.00000
17 -7.8425 2.00000
18 -7.3679 2.00000
19 -7.2047 2.00000
20 -7.1185 2.00000
21 -6.7042 2.00000
22 -6.3837 2.00001
23 -6.1922 2.00206
24 -5.8802 2.04256
25 -5.8349 1.94616
26 -0.0073 0.00000
27 0.3111 0.00000
28 0.5091 0.00000
29 0.6862 0.00000
30 0.8638 0.00000
31 0.9464 0.00000
32 1.2957 0.00000
33 1.4252 0.00000
34 1.5478 0.00000
35 1.6349 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2002 2.00000
2 -23.9449 2.00000
3 -23.5953 2.00000
4 -23.2840 2.00000
5 -14.1205 2.00000
6 -13.4081 2.00000
7 -12.4836 2.00000
8 -11.4980 2.00000
9 -10.4272 2.00000
10 -9.8564 2.00000
11 -9.4009 2.00000
12 -9.2903 2.00000
13 -8.7737 2.00000
14 -8.6026 2.00000
15 -8.4640 2.00000
16 -8.0331 2.00000
17 -7.8385 2.00000
18 -7.3702 2.00000
19 -7.2004 2.00000
20 -7.1211 2.00000
21 -6.7058 2.00000
22 -6.3863 2.00001
23 -6.1893 2.00219
24 -5.8761 2.03715
25 -5.8440 1.97261
26 0.0946 0.00000
27 0.2390 0.00000
28 0.5596 0.00000
29 0.6745 0.00000
30 0.9163 0.00000
31 0.9854 0.00000
32 1.2350 0.00000
33 1.3364 0.00000
34 1.5536 0.00000
35 1.6477 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1997 2.00000
2 -23.9445 2.00000
3 -23.5949 2.00000
4 -23.2837 2.00000
5 -14.1199 2.00000
6 -13.4080 2.00000
7 -12.4845 2.00000
8 -11.4977 2.00000
9 -10.4221 2.00000
10 -9.8581 2.00000
11 -9.4065 2.00000
12 -9.2897 2.00000
13 -8.7720 2.00000
14 -8.5959 2.00000
15 -8.4650 2.00000
16 -8.0342 2.00000
17 -7.8424 2.00000
18 -7.3663 2.00000
19 -7.2032 2.00000
20 -7.1187 2.00000
21 -6.7046 2.00000
22 -6.3846 2.00001
23 -6.1917 2.00208
24 -5.8753 2.03609
25 -5.8400 1.96133
26 0.1494 0.00000
27 0.3426 0.00000
28 0.5750 0.00000
29 0.6011 0.00000
30 0.9052 0.00000
31 1.0574 0.00000
32 1.1258 0.00000
33 1.3274 0.00000
34 1.5221 0.00000
35 1.6024 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.755 -0.027 -0.016 0.004 0.034 0.021 -0.005
-16.755 20.558 0.034 0.021 -0.005 -0.043 -0.026 0.007
-0.027 0.034 -10.238 0.020 -0.054 12.645 -0.027 0.072
-0.016 0.021 0.020 -10.232 0.058 -0.027 12.637 -0.077
0.004 -0.005 -0.054 0.058 -10.336 0.072 -0.077 12.775
0.034 -0.043 12.645 -0.027 0.072 -15.536 0.036 -0.096
0.021 -0.026 -0.027 12.637 -0.077 0.036 -15.524 0.104
-0.005 0.007 0.072 -0.077 12.775 -0.096 0.104 -15.710
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.095 0.056 -0.014 0.038 0.023 -0.006
0.583 0.140 0.087 0.053 -0.014 0.017 0.010 -0.003
0.095 0.087 2.282 -0.044 0.111 0.286 -0.028 0.074
0.056 0.053 -0.044 2.285 -0.115 -0.028 0.280 -0.079
-0.014 -0.014 0.111 -0.115 2.479 0.074 -0.079 0.418
0.038 0.017 0.286 -0.028 0.074 0.040 -0.008 0.021
0.023 0.010 -0.028 0.280 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.079 0.418 0.021 -0.022 0.079
------------------------ 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 296.61378 975.60102 -391.66813 -57.21673 -146.43807 -540.10055
Hartree 1036.89276 1373.80753 442.89057 -28.33522 -97.87516 -390.17143
E(xc) -204.40899 -203.40110 -204.53905 -0.12999 -0.13358 -0.31637
Local -1922.61320 -2890.79888 -646.02635 75.17872 238.78369 918.83593
n-local 16.04816 15.67138 16.33907 -0.51816 0.06241 0.46096
augment 7.96435 6.01826 8.14383 0.70546 0.23220 0.35953
Kinetic 758.98565 712.88552 764.32795 10.19191 5.35113 10.85923
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9844439 -2.6832241 -2.9990487 -0.1240187 -0.0173823 -0.0726947
in kB -4.7816083 -4.2990008 -4.8050079 -0.1987000 -0.0278496 -0.1164699
external PRESSURE = -4.6285390 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.156E+03 0.596E+02 0.478E+02 -.167E+03 -.664E+02 -.172E+01 0.110E+02 0.674E+01 0.111E-03 -.610E-03 0.866E-05
-.482E+02 -.652E+02 0.633E+02 0.346E+02 0.646E+02 -.622E+02 0.136E+02 0.653E+00 -.113E+01 -.330E-03 -.176E-03 0.143E-03
0.653E+02 0.825E+02 -.160E+03 -.648E+02 -.902E+02 0.176E+03 -.510E+00 0.771E+01 -.156E+02 -.961E-04 -.944E-04 0.257E-03
0.744E+02 -.110E+03 0.934E+02 -.559E+02 0.893E+02 -.120E+03 -.186E+02 0.208E+02 0.262E+02 0.574E-03 -.585E-03 0.271E-03
0.824E+02 0.154E+03 0.798E+01 -.846E+02 -.157E+03 -.827E+01 0.222E+01 0.281E+01 0.296E+00 -.282E-03 -.229E-03 0.289E-03
-.155E+03 0.698E+02 0.408E+02 0.159E+03 -.708E+02 -.411E+02 -.375E+01 0.107E+01 0.362E+00 0.226E-03 0.549E-03 -.188E-03
0.630E+02 -.745E+02 -.153E+03 -.639E+02 0.766E+02 0.155E+03 0.920E+00 -.216E+01 -.237E+01 0.334E-04 -.164E-03 -.171E-04
-.482E+02 -.142E+03 0.458E+02 0.487E+02 0.145E+03 -.465E+02 -.472E+00 -.362E+01 0.587E+00 -.189E-03 -.374E-03 0.822E-04
0.188E+01 0.448E+02 -.247E+02 -.150E+01 -.473E+02 0.264E+02 -.387E+00 0.262E+01 -.171E+01 0.533E-05 -.861E-04 0.273E-04
0.386E+02 0.214E+02 0.315E+02 -.408E+02 -.217E+02 -.337E+02 0.227E+01 0.315E+00 0.215E+01 -.105E-04 -.431E-04 -.510E-05
-.266E+02 0.225E+02 0.416E+02 0.277E+02 -.237E+02 -.443E+02 -.105E+01 0.122E+01 0.275E+01 0.463E-04 -.110E-03 -.447E-04
-.420E+02 0.102E+02 -.276E+02 0.443E+02 -.104E+02 0.300E+02 -.216E+01 0.179E+00 -.231E+01 0.558E-04 -.325E-04 0.140E-04
0.414E+02 -.712E+01 -.308E+02 -.442E+02 0.718E+01 0.321E+02 0.283E+01 -.644E-01 -.135E+01 -.640E-05 -.388E-04 0.436E-05
-.200E+02 -.242E+02 -.418E+02 0.222E+02 0.254E+02 0.437E+02 -.216E+01 -.122E+01 -.195E+01 0.701E-05 0.249E-04 -.700E-05
0.172E+02 -.343E+02 0.238E+01 -.199E+02 0.359E+02 -.159E+01 0.266E+01 -.151E+01 -.768E+00 -.798E-05 0.108E-03 0.230E-04
-.129E+02 -.180E+02 0.400E+02 0.136E+02 0.185E+02 -.430E+02 -.668E+00 -.496E+00 0.297E+01 0.345E-05 0.899E-04 -.393E-04
-.319E+02 -.247E+02 -.152E+02 0.343E+02 0.258E+02 0.169E+02 -.235E+01 -.105E+01 -.171E+01 -.432E-04 0.476E-04 -.107E-04
0.528E+02 -.920E+02 0.124E+02 -.567E+02 0.993E+02 -.132E+02 0.385E+01 -.733E+01 0.757E+00 0.543E-04 0.187E-04 0.500E-04
-----------------------------------------------------------------------------------------------
0.545E+01 -.310E+02 -.140E+02 -.213E-13 -.142E-13 -.746E-13 -.542E+01 0.309E+02 0.139E+02 0.151E-03 -.170E-02 0.858E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66815 2.61409 4.90862 -0.033765 -0.045271 0.017712
5.56817 5.04712 4.27045 0.049963 -0.005668 -0.020941
2.84331 3.48569 6.73302 0.001031 0.005740 -0.023281
2.39169 5.79981 5.53115 -0.026150 0.012288 0.039262
3.25724 2.30204 5.67965 0.018666 -0.068719 0.012058
5.98540 3.48097 4.47248 -0.130556 0.047151 0.006897
2.41248 5.04216 7.00264 0.013039 -0.055422 0.114538
5.80598 6.65263 4.01206 0.036490 -0.027765 -0.080085
3.43677 1.05789 6.48214 -0.011123 0.040805 -0.056160
2.18125 2.14630 4.65813 0.050645 0.001460 0.007866
6.48181 2.91460 3.19082 0.024233 0.008157 -0.017301
7.00300 3.39457 5.55235 0.066374 -0.033035 0.040077
1.06444 5.08200 7.64012 -0.015412 -0.005268 -0.017543
3.43006 5.62779 7.92017 0.010651 0.044331 -0.029318
4.56301 7.38082 4.36990 -0.041960 0.058155 0.019246
6.13031 6.89059 2.57399 -0.009916 -0.008309 -0.009175
6.94210 7.15305 4.83980 0.019835 -0.007099 0.049992
1.93570 6.65305 5.47309 -0.022044 0.038468 -0.053844
-----------------------------------------------------------------------------------
total drift: 0.034269 -0.003305 -0.005379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3368813917 eV
energy without entropy= -90.3617055691 energy(sigma->0) = -90.34515612
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.221
2 1.231 2.984 0.004 4.219
3 1.234 2.982 0.005 4.220
4 1.245 2.947 0.011 4.203
5 0.669 0.954 0.311 1.934
6 0.669 0.959 0.315 1.943
7 0.674 0.962 0.303 1.939
8 0.686 0.980 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.056
User time (sec): 161.188
System time (sec): 0.868
Elapsed time (sec): 162.210
Maximum memory used (kb): 895544.
Average memory used (kb): N/A
Minor page faults: 170802
Major page faults: 0
Voluntary context switches: 4353