./iterations/neb0_image01_iter171_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 04:27:51
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 0.465 0.254 0.477- 6 1.64 5 1.64
2 0.557 0.477 0.353- 6 1.64 8 1.65
3 0.325 0.377 0.671- 5 1.64 7 1.65
4 0.267 0.642 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.336 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.256 0.514 0.732- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.537 0.640 0.363- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.125 0.644- 5 1.49
10 0.211 0.260 0.474- 5 1.49
11 0.667 0.251 0.327- 6 1.48
12 0.684 0.367 0.545- 6 1.49
13 0.111 0.494 0.751- 7 1.48
14 0.328 0.541 0.860- 7 1.49
15 0.399 0.676 0.321- 8 1.49
16 0.638 0.707 0.276- 8 1.49
17 0.558 0.686 0.505- 8 1.50
18 0.355 0.678 0.609- 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)
0.464910780 0.253640670 0.476803290
0.556580540 0.476514730 0.353434600
0.325189580 0.377090200 0.671100650
0.267485070 0.641691350 0.628695610
0.327327490 0.251201650 0.566184620
0.597965020 0.335794770 0.427169400
0.256452360 0.513684420 0.732486620
0.537340200 0.639661210 0.363096610
0.326123170 0.124550300 0.644147160
0.210724850 0.259734480 0.473753880
0.667161280 0.250975600 0.327116440
0.684151770 0.366613160 0.544879680
0.110581080 0.493583260 0.750794770
0.327518010 0.540695510 0.860471020
0.399402240 0.676033500 0.321099960
0.637775470 0.707251140 0.276073970
0.557950250 0.685760040 0.504644750
0.355446780 0.678041880 0.609104890
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)
0.46491078 0.25364067 0.47680329
0.55658054 0.47651473 0.35343460
0.32518958 0.37709020 0.67110065
0.26748507 0.64169135 0.62869561
0.32732749 0.25120165 0.56618462
0.59796502 0.33579477 0.42716940
0.25645236 0.51368442 0.73248662
0.53734020 0.63966121 0.36309661
0.32612317 0.12455030 0.64414716
0.21072485 0.25973448 0.47375388
0.66716128 0.25097560 0.32711644
0.68415177 0.36661316 0.54487968
0.11058108 0.49358326 0.75079477
0.32751801 0.54069551 0.86047102
0.39940224 0.67603350 0.32109996
0.63777547 0.70725114 0.27607397
0.55795025 0.68576004 0.50464475
0.35544678 0.67804188 0.60910489
position of ions in cartesian coordinates (Angst):
4.64910780 2.53640670 4.76803290
5.56580540 4.76514730 3.53434600
3.25189580 3.77090200 6.71100650
2.67485070 6.41691350 6.28695610
3.27327490 2.51201650 5.66184620
5.97965020 3.35794770 4.27169400
2.56452360 5.13684420 7.32486620
5.37340200 6.39661210 3.63096610
3.26123170 1.24550300 6.44147160
2.10724850 2.59734480 4.73753880
6.67161280 2.50975600 3.27116440
6.84151770 3.66613160 5.44879680
1.10581080 4.93583260 7.50794770
3.27518010 5.40695510 8.60471020
3.99402240 6.76033500 3.21099960
6.37775470 7.07251140 2.76073970
5.57950250 6.85760040 5.04644750
3.55446780 6.78041880 6.09104890
--------------------------------------------------------------------------------------------------------
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 4062 (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) : 0.3656909E+03 (-0.1429841E+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 = 840.45482358
-Hartree energ DENC = -2635.00049092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85091153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00102756
eigenvalues EBANDS = -272.34020892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.69088082 eV
energy without entropy = 365.68985326 energy(sigma->0) = 365.69053830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3624996E+03 (-0.3496025E+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 = 840.45482358
-Hartree energ DENC = -2635.00049092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85091153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00320645
eigenvalues EBANDS = -634.84194307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.19132557 eV
energy without entropy = 3.18811912 energy(sigma->0) = 3.19025675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9877971E+02 (-0.9843189E+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 = 840.45482358
-Hartree energ DENC = -2635.00049092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85091153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02217573
eigenvalues EBANDS = -733.64062725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58838933 eV
energy without entropy = -95.61056506 energy(sigma->0) = -95.59578124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4632751E+01 (-0.4621715E+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 = 840.45482358
-Hartree energ DENC = -2635.00049092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85091153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02941043
eigenvalues EBANDS = -738.28061271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22114010 eV
energy without entropy = -100.25055052 energy(sigma->0) = -100.23094357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9342395E-01 (-0.9337202E-01)
number of electron 49.9999917 magnetization
augmentation part 2.6722028 magnetization
Broyden mixing:
rms(total) = 0.22219E+01 rms(broyden)= 0.22209E+01
rms(prec ) = 0.27318E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2635.00049092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85091153
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02899771
eigenvalues EBANDS = -738.37362394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31456405 eV
energy without entropy = -100.34356176 energy(sigma->0) = -100.32422995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8630044E+01 (-0.3102116E+01)
number of electron 49.9999930 magnetization
augmentation part 2.1085214 magnetization
Broyden mixing:
rms(total) = 0.11660E+01 rms(broyden)= 0.11656E+01
rms(prec ) = 0.12982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2737.91054587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62235865
PAW double counting = 3105.53108661 -3043.94404121
entropy T*S EENTRO = 0.02463740
eigenvalues EBANDS = -632.09799028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68451992 eV
energy without entropy = -91.70915732 energy(sigma->0) = -91.69273239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8029180E+00 (-0.1827429E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0220973 magnetization
Broyden mixing:
rms(total) = 0.48399E+00 rms(broyden)= 0.48393E+00
rms(prec ) = 0.58887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
1.1403 1.3898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2763.96784453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71022389
PAW double counting = 4727.41441138 -4665.93672583
entropy T*S EENTRO = 0.02282255
eigenvalues EBANDS = -607.21446420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88160197 eV
energy without entropy = -90.90442451 energy(sigma->0) = -90.88920948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3748937E+00 (-0.5525462E-01)
number of electron 49.9999931 magnetization
augmentation part 2.0449733 magnetization
Broyden mixing:
rms(total) = 0.16680E+00 rms(broyden)= 0.16679E+00
rms(prec ) = 0.22579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2012 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2778.84711032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95144606
PAW double counting = 5446.72087374 -5385.24482063
entropy T*S EENTRO = 0.02029956
eigenvalues EBANDS = -593.19737140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50670822 eV
energy without entropy = -90.52700778 energy(sigma->0) = -90.51347474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8185197E-01 (-0.1317158E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0483630 magnetization
Broyden mixing:
rms(total) = 0.42281E-01 rms(broyden)= 0.42259E-01
rms(prec ) = 0.83156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.3911 1.1095 1.1095 1.5245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2794.56528019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97148473
PAW double counting = 5751.39078428 -5689.97010529
entropy T*S EENTRO = 0.01912746
eigenvalues EBANDS = -578.36084201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42485625 eV
energy without entropy = -90.44398371 energy(sigma->0) = -90.43123207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4562382E-02 (-0.4730278E-02)
number of electron 49.9999931 magnetization
augmentation part 2.0373095 magnetization
Broyden mixing:
rms(total) = 0.32316E-01 rms(broyden)= 0.32301E-01
rms(prec ) = 0.53838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
2.2740 2.2740 0.9286 1.1327 1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2803.20993054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34294870
PAW double counting = 5788.94488457 -5727.53968735
entropy T*S EENTRO = 0.01836644
eigenvalues EBANDS = -570.06685046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42029387 eV
energy without entropy = -90.43866031 energy(sigma->0) = -90.42641602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4181131E-02 (-0.8302196E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0411914 magnetization
Broyden mixing:
rms(total) = 0.11765E-01 rms(broyden)= 0.11762E-01
rms(prec ) = 0.30352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.6593 1.9607 1.0029 1.2433 1.2162 1.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2803.77431617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26772074
PAW double counting = 5730.15538047 -5668.71413141
entropy T*S EENTRO = 0.01810336
eigenvalues EBANDS = -569.46720677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42447500 eV
energy without entropy = -90.44257836 energy(sigma->0) = -90.43050946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3247371E-02 (-0.6269397E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0444873 magnetization
Broyden mixing:
rms(total) = 0.13035E-01 rms(broyden)= 0.13027E-01
rms(prec ) = 0.22945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
2.6075 2.6075 0.9540 1.1301 1.1301 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2806.33331374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35226394
PAW double counting = 5734.94372067 -5673.49361666
entropy T*S EENTRO = 0.01771345
eigenvalues EBANDS = -567.00446481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42772237 eV
energy without entropy = -90.44543583 energy(sigma->0) = -90.43362686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2478140E-02 (-0.1577304E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0425363 magnetization
Broyden mixing:
rms(total) = 0.76272E-02 rms(broyden)= 0.76254E-02
rms(prec ) = 0.14565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
3.2451 2.5753 1.9307 0.9293 1.0883 1.0883 1.1087 1.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2807.29625429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34951070
PAW double counting = 5719.92861205 -5658.47688165
entropy T*S EENTRO = 0.01759183
eigenvalues EBANDS = -566.04275393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43020051 eV
energy without entropy = -90.44779234 energy(sigma->0) = -90.43606446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3237460E-02 (-0.1550366E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0410843 magnetization
Broyden mixing:
rms(total) = 0.71972E-02 rms(broyden)= 0.71940E-02
rms(prec ) = 0.10380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7019
4.3284 2.4220 2.4220 1.1543 1.1543 1.0491 0.8782 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2808.74784294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38552778
PAW double counting = 5729.03114531 -5667.57940295
entropy T*S EENTRO = 0.01736822
eigenvalues EBANDS = -564.63020817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43343797 eV
energy without entropy = -90.45080619 energy(sigma->0) = -90.43922738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1490102E-02 (-0.2851962E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0403531 magnetization
Broyden mixing:
rms(total) = 0.55894E-02 rms(broyden)= 0.55886E-02
rms(prec ) = 0.78917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
4.7636 2.4987 2.4987 1.0601 1.0601 1.1299 1.1299 1.0775 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.21881489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39848152
PAW double counting = 5731.56384014 -5670.11387849
entropy T*S EENTRO = 0.01726930
eigenvalues EBANDS = -564.17180044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43492808 eV
energy without entropy = -90.45219738 energy(sigma->0) = -90.44068451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1359493E-02 (-0.1157189E-03)
number of electron 49.9999931 magnetization
augmentation part 2.0426323 magnetization
Broyden mixing:
rms(total) = 0.40164E-02 rms(broyden)= 0.40102E-02
rms(prec ) = 0.55972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
5.7932 2.7576 2.6450 1.7306 1.0297 1.0297 1.1039 1.1039 0.9896 0.9896
0.8634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.11367925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38280618
PAW double counting = 5725.28693415 -5663.83266786
entropy T*S EENTRO = 0.01729054
eigenvalues EBANDS = -564.26694610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43628757 eV
energy without entropy = -90.45357811 energy(sigma->0) = -90.44205108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8258111E-03 (-0.1515710E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0425193 magnetization
Broyden mixing:
rms(total) = 0.34529E-02 rms(broyden)= 0.34527E-02
rms(prec ) = 0.43044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8435
6.3413 2.9894 2.2997 2.2997 1.0148 1.0148 1.1173 1.1173 1.0338 1.0338
0.9828 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.18618448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38172071
PAW double counting = 5726.15704913 -5664.70394604
entropy T*S EENTRO = 0.01729863
eigenvalues EBANDS = -564.19302611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43711338 eV
energy without entropy = -90.45441201 energy(sigma->0) = -90.44287959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3094642E-03 (-0.6577769E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0425254 magnetization
Broyden mixing:
rms(total) = 0.22369E-02 rms(broyden)= 0.22366E-02
rms(prec ) = 0.28429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
7.0109 3.5815 2.5568 2.1985 1.8295 1.0625 1.0625 1.1310 1.1310 1.0197
1.0197 0.8898 0.8898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.12523053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37641659
PAW double counting = 5726.20348640 -5664.74945136
entropy T*S EENTRO = 0.01726502
eigenvalues EBANDS = -564.24988374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43742284 eV
energy without entropy = -90.45468786 energy(sigma->0) = -90.44317785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2138346E-03 (-0.1286093E-04)
number of electron 49.9999931 magnetization
augmentation part 2.0416108 magnetization
Broyden mixing:
rms(total) = 0.10214E-02 rms(broyden)= 0.10189E-02
rms(prec ) = 0.12712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9155
7.2111 4.0032 2.6238 2.1233 1.7906 1.0471 1.0471 1.0936 1.0936 1.1055
1.1055 0.9679 0.8586 0.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.20876097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38223219
PAW double counting = 5731.15817060 -5669.70550434
entropy T*S EENTRO = 0.01723684
eigenvalues EBANDS = -564.17098577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43763668 eV
energy without entropy = -90.45487351 energy(sigma->0) = -90.44338229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2574838E-04 (-0.1526144E-05)
number of electron 49.9999931 magnetization
augmentation part 2.0416616 magnetization
Broyden mixing:
rms(total) = 0.10561E-02 rms(broyden)= 0.10560E-02
rms(prec ) = 0.12771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8818
7.2952 3.9794 2.6274 1.9998 1.9998 1.0907 1.0907 1.1662 1.1662 1.1765
1.1765 0.9756 0.8564 0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.19340912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38129549
PAW double counting = 5730.38603784 -5668.93319487
entropy T*S EENTRO = 0.01724921
eigenvalues EBANDS = -564.18561576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43766243 eV
energy without entropy = -90.45491164 energy(sigma->0) = -90.44341216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3600828E-04 (-0.8618669E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0417525 magnetization
Broyden mixing:
rms(total) = 0.79899E-03 rms(broyden)= 0.79887E-03
rms(prec ) = 0.10094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8992
7.5082 4.1967 2.5814 2.5814 2.0857 1.0889 1.0889 1.0983 1.0983 1.1736
1.1736 1.2232 0.8897 0.8897 0.9071 0.8022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.18832760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38127969
PAW double counting = 5729.16385361 -5667.71110653
entropy T*S EENTRO = 0.01726653
eigenvalues EBANDS = -564.19063892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43769844 eV
energy without entropy = -90.45496496 energy(sigma->0) = -90.44345394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1742902E-04 (-0.5522970E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0417648 magnetization
Broyden mixing:
rms(total) = 0.39836E-03 rms(broyden)= 0.39824E-03
rms(prec ) = 0.50361E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
7.6629 4.5588 2.7556 2.7556 2.0957 1.5337 1.1006 1.1006 1.1250 1.1250
1.1138 1.1138 0.9299 0.9299 0.8690 0.8690 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.17509710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38063303
PAW double counting = 5728.49425748 -5667.04136253
entropy T*S EENTRO = 0.01726030
eigenvalues EBANDS = -564.20338182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43771586 eV
energy without entropy = -90.45497616 energy(sigma->0) = -90.44346930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4447375E-05 (-0.8813365E-06)
number of electron 49.9999931 magnetization
augmentation part 2.0417648 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 840.45482358
-Hartree energ DENC = -2809.16629376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38011115
PAW double counting = 5728.36614002 -5666.91303141
entropy T*S EENTRO = 0.01725087
eigenvalues EBANDS = -564.21187196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43772031 eV
energy without entropy = -90.45497118 energy(sigma->0) = -90.44347060
--------------------------------------------------------------------------------------------------------
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 -79.6942 2 -79.7530 3 -79.6651 4 -79.5982 5 -93.1142
6 -93.1344 7 -92.9590 8 -92.9154 9 -39.6441 10 -39.6396
11 -39.6757 12 -39.6577 13 -39.6151 14 -39.5692 15 -39.8387
16 -39.8457 17 -39.9535 18 -43.8797
E-fermi : -5.8119 XC(G=0): -2.6578 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2048 2.00000
2 -24.0173 2.00000
3 -23.6875 2.00000
4 -23.3498 2.00000
5 -14.1223 2.00000
6 -13.4219 2.00000
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10 -9.7277 2.00000
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14 -8.6115 2.00000
15 -8.4625 2.00000
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20 -6.9132 2.00000
21 -6.7610 2.00000
22 -6.5750 2.00000
23 -6.3249 2.00172
24 -6.2082 2.01696
25 -5.9724 1.98116
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27 0.0450 0.00000
28 0.5300 0.00000
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31 1.0805 0.00000
32 1.3642 0.00000
33 1.4860 0.00000
34 1.6308 0.00000
35 1.6481 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2053 2.00000
2 -24.0179 2.00000
3 -23.6880 2.00000
4 -23.3502 2.00000
5 -14.1226 2.00000
6 -13.4222 2.00000
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9 -10.6174 2.00000
10 -9.7274 2.00000
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19 -7.1432 2.00000
20 -6.9151 2.00000
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22 -6.5759 2.00000
23 -6.3272 2.00164
24 -6.2030 2.01843
25 -5.9776 1.99386
26 0.0009 0.00000
27 0.1475 0.00000
28 0.5804 0.00000
29 0.6639 0.00000
30 0.7656 0.00000
31 0.9168 0.00000
32 1.2313 0.00000
33 1.4206 0.00000
34 1.6148 0.00000
35 1.6896 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2053 2.00000
2 -24.0179 2.00000
3 -23.6880 2.00000
4 -23.3502 2.00000
5 -14.1222 2.00000
6 -13.4221 2.00000
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9 -10.6157 2.00000
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14 -8.6103 2.00000
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20 -6.9153 2.00000
21 -6.7652 2.00000
22 -6.5745 2.00000
23 -6.3214 2.00187
24 -6.2084 2.01693
25 -5.9677 1.96885
26 -0.0088 0.00000
27 0.0732 0.00000
28 0.4954 0.00000
29 0.6554 0.00000
30 0.9495 0.00000
31 0.9699 0.00000
32 1.0693 0.00000
33 1.4043 0.00000
34 1.5592 0.00000
35 1.7014 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2054 2.00000
2 -24.0179 2.00000
3 -23.6880 2.00000
4 -23.3502 2.00000
5 -14.1227 2.00000
6 -13.4219 2.00000
7 -12.6473 2.00000
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10 -9.7283 2.00000
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22 -6.5751 2.00000
23 -6.3266 2.00166
24 -6.2105 2.01637
25 -5.9730 1.98280
26 -0.0039 0.00000
27 0.1654 0.00000
28 0.4661 0.00000
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31 1.0056 0.00000
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33 1.4021 0.00000
34 1.5711 0.00000
35 1.6617 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2053 2.00000
2 -24.0179 2.00000
3 -23.6880 2.00000
4 -23.3502 2.00000
5 -14.1222 2.00000
6 -13.4220 2.00000
7 -12.6484 2.00000
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9 -10.6151 2.00000
10 -9.7278 2.00000
11 -9.4719 2.00000
12 -9.2572 2.00000
13 -9.0438 2.00000
14 -8.6102 2.00000
15 -8.4658 2.00000
16 -8.2282 2.00000
17 -7.9450 2.00000
18 -7.7750 2.00000
19 -7.1418 2.00000
20 -6.9160 2.00000
21 -6.7648 2.00000
22 -6.5747 2.00000
23 -6.3229 2.00181
24 -6.2024 2.01858
25 -5.9720 1.98032
26 0.0206 0.00000
27 0.1350 0.00000
28 0.5839 0.00000
29 0.7142 0.00000
30 0.8433 0.00000
31 1.0174 0.00000
32 1.1968 0.00000
33 1.2562 0.00000
34 1.4621 0.00000
35 1.5347 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2053 2.00000
2 -24.0178 2.00000
3 -23.6879 2.00000
4 -23.3503 2.00000
5 -14.1224 2.00000
6 -13.4217 2.00000
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14 -8.6086 2.00000
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17 -7.9452 2.00000
18 -7.7750 2.00000
19 -7.1407 2.00000
20 -6.9129 2.00000
21 -6.7653 2.00000
22 -6.5737 2.00000
23 -6.3226 2.00182
24 -6.2098 2.01654
25 -5.9673 1.96780
26 0.0267 0.00000
27 0.1450 0.00000
28 0.5199 0.00000
29 0.6799 0.00000
30 0.8204 0.00000
31 1.0082 0.00000
32 1.1090 0.00000
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35 1.7522 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2051 2.00000
2 -24.0179 2.00000
3 -23.6879 2.00000
4 -23.3503 2.00000
5 -14.1227 2.00000
6 -13.4219 2.00000
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8 -11.6162 2.00000
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10 -9.7275 2.00000
11 -9.4722 2.00000
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13 -9.0424 2.00000
14 -8.6101 2.00000
15 -8.4629 2.00000
16 -8.2277 2.00000
17 -7.9423 2.00000
18 -7.7757 2.00000
19 -7.1440 2.00000
20 -6.9128 2.00000
21 -6.7616 2.00000
22 -6.5753 2.00000
23 -6.3283 2.00160
24 -6.2043 2.01804
25 -5.9772 1.99293
26 0.0129 0.00000
27 0.2447 0.00000
28 0.6139 0.00000
29 0.6638 0.00000
30 0.8065 0.00000
31 0.9804 0.00000
32 1.1833 0.00000
33 1.2618 0.00000
34 1.3899 0.00000
35 1.5561 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2050 2.00000
2 -24.0174 2.00000
3 -23.6875 2.00000
4 -23.3498 2.00000
5 -14.1222 2.00000
6 -13.4215 2.00000
7 -12.6483 2.00000
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9 -10.6144 2.00000
10 -9.7277 2.00000
11 -9.4722 2.00000
12 -9.2584 2.00000
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14 -8.6080 2.00000
15 -8.4657 2.00000
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18 -7.7746 2.00000
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20 -6.9132 2.00000
21 -6.7646 2.00000
22 -6.5736 2.00000
23 -6.3235 2.00178
24 -6.2032 2.01835
25 -5.9712 1.97815
26 0.0523 0.00000
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31 1.0774 0.00000
32 1.1367 0.00000
33 1.2802 0.00000
34 1.4189 0.00000
35 1.5349 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
13.681 -16.764 -0.038 -0.019 0.002 0.048 0.024 -0.003
-16.764 20.570 0.049 0.025 -0.003 -0.062 -0.031 0.004
-0.038 0.049 -10.246 0.015 -0.038 12.656 -0.020 0.051
-0.019 0.025 0.015 -10.255 0.064 -0.020 12.668 -0.086
0.002 -0.003 -0.038 0.064 -10.346 0.051 -0.086 12.790
0.048 -0.062 12.656 -0.020 0.051 -15.552 0.027 -0.069
0.024 -0.031 -0.020 12.668 -0.086 0.027 -15.569 0.116
-0.003 0.004 0.051 -0.086 12.790 -0.069 0.116 -15.733
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.133 0.066 -0.008 0.054 0.027 -0.003
0.577 0.140 0.125 0.062 -0.007 0.024 0.012 -0.001
0.133 0.125 2.264 -0.028 0.077 0.276 -0.020 0.052
0.066 0.062 -0.028 2.297 -0.130 -0.020 0.291 -0.089
-0.008 -0.007 0.077 -0.130 2.467 0.052 -0.089 0.414
0.054 0.024 0.276 -0.020 0.052 0.038 -0.006 0.015
0.027 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.052 -0.089 0.414 0.015 -0.025 0.078
------------------------ 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 0.20163 881.88184 -41.63066 -54.07650 -59.81402 -602.58774
Hartree 725.10298 1332.26200 751.81894 -52.69997 -29.66515 -425.59707
E(xc) -204.09936 -203.58283 -204.40221 0.04412 -0.06113 -0.38430
Local -1298.54284 -2772.61797 -1304.30406 112.55888 85.12231 1011.47457
n-local 17.06718 16.38897 16.04332 0.42207 -0.67422 -0.21870
augment 6.82238 6.77528 8.14841 -0.45710 0.31932 0.70676
Kinetic 742.84321 728.38518 763.72056 -5.78183 4.73632 16.54143
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0717525 -2.9744833 -3.0726465 0.0096766 -0.0365534 -0.0650605
in kB -4.9214922 -4.7656497 -4.9229246 0.0155036 -0.0585651 -0.1042385
external PRESSURE = -4.8700221 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
-----------------------------------------------------------------------------------------------
-.282E+02 0.169E+03 0.565E+02 0.292E+02 -.185E+03 -.644E+02 -.889E+00 0.157E+02 0.790E+01 -.153E-03 0.487E-04 0.549E-03
-.553E+02 -.368E+02 0.141E+03 0.511E+02 0.317E+02 -.158E+03 0.416E+01 0.514E+01 0.168E+02 0.482E-03 0.299E-03 0.250E-03
0.133E+02 0.533E+02 -.128E+03 -.483E+00 -.548E+02 0.137E+03 -.128E+02 0.154E+01 -.925E+01 0.378E-04 -.228E-03 0.175E-03
0.105E+03 -.165E+03 0.201E+02 -.139E+03 0.175E+03 -.325E+02 0.346E+02 -.102E+02 0.124E+02 -.804E-03 0.661E-03 0.247E-03
0.110E+03 0.134E+03 0.458E+00 -.112E+03 -.136E+03 -.664E+00 0.281E+01 0.224E+01 0.192E+00 -.380E-03 -.137E-03 0.509E-03
-.157E+03 0.657E+02 0.153E+02 0.161E+03 -.667E+02 -.146E+02 -.368E+01 0.995E+00 -.620E+00 0.741E-03 -.105E-02 0.676E-03
0.819E+02 -.272E+02 -.144E+03 -.835E+02 0.285E+02 0.147E+03 0.160E+01 -.141E+01 -.263E+01 -.133E-03 0.746E-03 -.299E-03
-.192E+02 -.144E+03 0.400E+02 0.186E+02 0.147E+03 -.400E+02 0.611E+00 -.315E+01 0.225E-01 -.130E-03 0.165E-02 0.349E-04
0.923E+01 0.438E+02 -.237E+02 -.925E+01 -.465E+02 0.254E+02 0.271E-01 0.271E+01 -.167E+01 -.569E-04 -.884E-04 0.800E-04
0.440E+02 0.132E+02 0.278E+02 -.465E+02 -.130E+02 -.298E+02 0.246E+01 -.176E+00 0.196E+01 -.607E-04 -.238E-04 0.763E-04
-.324E+02 0.298E+02 0.312E+02 0.339E+02 -.317E+02 -.334E+02 -.150E+01 0.184E+01 0.218E+01 0.817E-04 -.112E-03 -.543E-04
-.416E+02 -.227E+00 -.310E+02 0.434E+02 0.861E+00 0.334E+02 -.182E+01 -.638E+00 -.248E+01 0.738E-04 -.118E-04 0.116E-03
0.481E+02 0.216E+01 -.190E+02 -.513E+02 -.258E+01 0.194E+02 0.316E+01 0.416E+00 -.394E+00 -.444E-04 0.537E-04 0.217E-04
-.109E+02 -.116E+02 -.462E+02 0.125E+02 0.122E+02 0.489E+02 -.150E+01 -.566E+00 -.272E+01 -.283E-05 0.719E-04 0.450E-04
0.295E+02 -.235E+02 0.230E+02 -.324E+02 0.243E+02 -.239E+02 0.294E+01 -.765E+00 0.890E+00 -.728E-05 0.973E-04 -.111E-04
-.269E+02 -.270E+02 0.253E+02 0.290E+02 0.284E+02 -.271E+02 -.211E+01 -.142E+01 0.183E+01 0.299E-05 0.978E-04 -.519E-04
-.182E+02 -.285E+02 -.249E+02 0.187E+02 0.294E+02 0.276E+02 -.495E+00 -.931E+00 -.278E+01 -.166E-04 0.982E-04 0.581E-04
-.706E+02 -.553E+02 0.127E+02 0.780E+02 0.586E+02 -.145E+02 -.735E+01 -.327E+01 0.182E+01 -.627E-03 -.145E-03 0.181E-03
-----------------------------------------------------------------------------------------------
-.202E+02 -.812E+01 -.234E+02 -.853E-13 0.924E-13 0.302E-13 0.202E+02 0.811E+01 0.234E+02 -.996E-03 0.203E-02 0.260E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64911 2.53641 4.76803 0.026330 0.009230 -0.010290
5.56581 4.76515 3.53435 -0.007483 0.022387 -0.010765
3.25190 3.77090 6.71101 -0.000150 0.034056 0.048307
2.67485 6.41691 6.28696 0.016211 -0.013568 -0.014645
3.27327 2.51202 5.66185 -0.019864 -0.021709 -0.014173
5.97965 3.35795 4.27169 -0.022683 -0.012620 0.007952
2.56452 5.13684 7.32487 0.011297 -0.032064 -0.029910
5.37340 6.39661 3.63097 0.056529 -0.000482 0.016022
3.26123 1.24550 6.44147 0.006011 0.004500 -0.007463
2.10725 2.59734 4.73754 0.001543 0.001527 0.003340
6.67161 2.50976 3.27116 0.009532 -0.013372 -0.001930
6.84152 3.66613 5.44880 -0.004651 -0.004308 0.005993
1.10581 4.93583 7.50795 -0.026787 -0.005108 0.011464
3.27518 5.40696 8.60471 0.004618 0.006529 0.003336
3.99402 6.76034 3.21100 -0.030306 0.005291 -0.035906
6.37775 7.07251 2.76074 -0.017135 -0.005511 0.012340
5.57950 6.85760 5.04645 -0.024746 -0.006543 -0.003251
3.55447 6.78042 6.09105 0.021734 0.031766 0.019579
-----------------------------------------------------------------------------------
total drift: 0.009576 -0.003756 0.000514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4377203115 eV
energy without entropy= -90.4549711773 energy(sigma->0) = -90.44347060
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.233 2.976 0.005 4.214
3 1.235 2.977 0.004 4.216
4 1.246 2.944 0.011 4.201
5 0.671 0.957 0.309 1.937
6 0.671 0.957 0.308 1.936
7 0.675 0.961 0.300 1.936
8 0.687 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 162.555
User time (sec): 161.739
System time (sec): 0.816
Elapsed time (sec): 162.885
Maximum memory used (kb): 893508.
Average memory used (kb): N/A
Minor page faults: 118263
Major page faults: 0
Voluntary context switches: 3897