./iterations/neb0_image01_iter34_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 2024.09.29 22:03:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.242 0.472- 5 1.64 6 1.64
2 0.552 0.476 0.369- 6 1.64 8 1.65
3 0.334 0.379 0.659- 5 1.64 7 1.65
4 0.270 0.644 0.621- 18 0.98 7 1.65
5 0.328 0.250 0.559- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.599 0.332 0.431- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.267 0.515 0.724- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.530 0.639 0.373- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.318 0.125 0.640- 5 1.49
10 0.214 0.261 0.464- 5 1.49
11 0.672 0.253 0.329- 6 1.48
12 0.684 0.352 0.552- 6 1.49
13 0.123 0.492 0.745- 7 1.48
14 0.341 0.538 0.851- 7 1.49
15 0.388 0.674 0.345- 8 1.49
16 0.616 0.705 0.270- 8 1.50
17 0.562 0.689 0.511- 8 1.50
18 0.344 0.708 0.618- 4 0.98
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)
0.467668460 0.241518370 0.472150290
0.551618030 0.475579390 0.368618060
0.333682970 0.379469340 0.658536130
0.269622170 0.644227630 0.621072960
0.328469380 0.249666380 0.558758290
0.598837950 0.331705040 0.431071120
0.267099150 0.515059300 0.723805370
0.529829620 0.639088360 0.373019050
0.318426740 0.125062030 0.639530670
0.214304540 0.260584010 0.463908620
0.672467430 0.253030880 0.329027770
0.683930650 0.351553200 0.551708630
0.122705250 0.492197810 0.745329230
0.341268970 0.538169770 0.850886340
0.388305970 0.674455890 0.344663160
0.616466010 0.704785130 0.269928860
0.561571950 0.688808470 0.511287550
0.343810920 0.707556950 0.617755900
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)
0.46766846 0.24151837 0.47215029
0.55161803 0.47557939 0.36861806
0.33368297 0.37946934 0.65853613
0.26962217 0.64422763 0.62107296
0.32846938 0.24966638 0.55875829
0.59883795 0.33170504 0.43107112
0.26709915 0.51505930 0.72380537
0.52982962 0.63908836 0.37301905
0.31842674 0.12506203 0.63953067
0.21430454 0.26058401 0.46390862
0.67246743 0.25303088 0.32902777
0.68393065 0.35155320 0.55170863
0.12270525 0.49219781 0.74532923
0.34126897 0.53816977 0.85088634
0.38830597 0.67445589 0.34466316
0.61646601 0.70478513 0.26992886
0.56157195 0.68880847 0.51128755
0.34381092 0.70755695 0.61775590
position of ions in cartesian coordinates (Angst):
4.67668460 2.41518370 4.72150290
5.51618030 4.75579390 3.68618060
3.33682970 3.79469340 6.58536130
2.69622170 6.44227630 6.21072960
3.28469380 2.49666380 5.58758290
5.98837950 3.31705040 4.31071120
2.67099150 5.15059300 7.23805370
5.29829620 6.39088360 3.73019050
3.18426740 1.25062030 6.39530670
2.14304540 2.60584010 4.63908620
6.72467430 2.53030880 3.29027770
6.83930650 3.51553200 5.51708630
1.22705250 4.92197810 7.45329230
3.41268970 5.38169770 8.50886340
3.88305970 6.74455890 3.44663160
6.16466010 7.04785130 2.69928860
5.61571950 6.88808470 5.11287550
3.43810920 7.07556950 6.17755900
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4063 (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) : 0.3664199E+03 (-0.1429660E+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 = 875.19565416
-Hartree energ DENC = -2669.91686397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85831597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00333557
eigenvalues EBANDS = -271.43864183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.41994674 eV
energy without entropy = 366.42328231 energy(sigma->0) = 366.42105860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3633440E+03 (-0.3500015E+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 = 875.19565416
-Hartree energ DENC = -2669.91686397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85831597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00222027
eigenvalues EBANDS = -634.78817802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.07596639 eV
energy without entropy = 3.07374612 energy(sigma->0) = 3.07522630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9866123E+02 (-0.9831282E+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 = 875.19565416
-Hartree energ DENC = -2669.91686397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85831597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02093049
eigenvalues EBANDS = -733.46812121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.58526657 eV
energy without entropy = -95.60619707 energy(sigma->0) = -95.59224341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4582839E+01 (-0.4572856E+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 = 875.19565416
-Hartree energ DENC = -2669.91686397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85831597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02684918
eigenvalues EBANDS = -738.05687885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16810553 eV
energy without entropy = -100.19495470 energy(sigma->0) = -100.17705525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9267467E-01 (-0.9261896E-01)
number of electron 50.0000093 magnetization
augmentation part 2.6728540 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27317E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2669.91686397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85831597
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02639806
eigenvalues EBANDS = -738.14910240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26078020 eV
energy without entropy = -100.28717826 energy(sigma->0) = -100.26957955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8608750E+01 (-0.3100277E+01)
number of electron 50.0000079 magnetization
augmentation part 2.1101901 magnetization
Broyden mixing:
rms(total) = 0.11681E+01 rms(broyden)= 0.11677E+01
rms(prec ) = 0.13015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2772.75807605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61059831
PAW double counting = 3105.48386817 -3043.89846412
entropy T*S EENTRO = 0.01826573
eigenvalues EBANDS = -631.93902789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65203051 eV
energy without entropy = -91.67029624 energy(sigma->0) = -91.65811909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8176701E+00 (-0.1832546E+00)
number of electron 50.0000078 magnetization
augmentation part 2.0232778 magnetization
Broyden mixing:
rms(total) = 0.48299E+00 rms(broyden)= 0.48292E+00
rms(prec ) = 0.58954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1404 1.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2798.82981539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69338527
PAW double counting = 4729.72610444 -4668.25327105
entropy T*S EENTRO = 0.01701047
eigenvalues EBANDS = -607.01857947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83436037 eV
energy without entropy = -90.85137084 energy(sigma->0) = -90.84003053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3813995E+00 (-0.5652037E-01)
number of electron 50.0000078 magnetization
augmentation part 2.0466013 magnetization
Broyden mixing:
rms(total) = 0.16773E+00 rms(broyden)= 0.16771E+00
rms(prec ) = 0.22854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2064 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2813.80098308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93051726
PAW double counting = 5442.51432059 -5381.04398421
entropy T*S EENTRO = 0.01645381
eigenvalues EBANDS = -592.90009061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.45296088 eV
energy without entropy = -90.46941470 energy(sigma->0) = -90.45844549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8568479E-01 (-0.1372340E-01)
number of electron 50.0000078 magnetization
augmentation part 2.0497098 magnetization
Broyden mixing:
rms(total) = 0.42942E-01 rms(broyden)= 0.42918E-01
rms(prec ) = 0.85424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
2.3611 1.1076 1.1076 1.4591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2829.89898761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96504162
PAW double counting = 5751.56076438 -5690.14687230
entropy T*S EENTRO = 0.01628794
eigenvalues EBANDS = -577.69431547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36727609 eV
energy without entropy = -90.38356403 energy(sigma->0) = -90.37270541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5840223E-02 (-0.4339054E-02)
number of electron 50.0000077 magnetization
augmentation part 2.0391436 magnetization
Broyden mixing:
rms(total) = 0.31054E-01 rms(broyden)= 0.31041E-01
rms(prec ) = 0.53798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
2.2813 2.2813 0.9014 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2838.40851144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32080914
PAW double counting = 5786.18220975 -5724.78189127
entropy T*S EENTRO = 0.01606110
eigenvalues EBANDS = -569.52091850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36143587 eV
energy without entropy = -90.37749698 energy(sigma->0) = -90.36678957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3795341E-02 (-0.6421199E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0409003 magnetization
Broyden mixing:
rms(total) = 0.14796E-01 rms(broyden)= 0.14795E-01
rms(prec ) = 0.33089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
2.6619 1.9861 1.0784 1.0784 1.2142 1.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2839.76819574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28987661
PAW double counting = 5736.87011140 -5675.43883976
entropy T*S EENTRO = 0.01592097
eigenvalues EBANDS = -568.16491006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36523121 eV
energy without entropy = -90.38115219 energy(sigma->0) = -90.37053820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3402876E-02 (-0.6443009E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0451587 magnetization
Broyden mixing:
rms(total) = 0.12098E-01 rms(broyden)= 0.12088E-01
rms(prec ) = 0.22604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.7019 2.5482 0.9513 1.1289 1.1289 1.1055 1.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2842.06143261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35366487
PAW double counting = 5732.84856275 -5671.40392010
entropy T*S EENTRO = 0.01583326
eigenvalues EBANDS = -565.95214761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36863409 eV
energy without entropy = -90.38446735 energy(sigma->0) = -90.37391184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.2798757E-02 (-0.1079900E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0446869 magnetization
Broyden mixing:
rms(total) = 0.76908E-02 rms(broyden)= 0.76903E-02
rms(prec ) = 0.14729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
3.4604 2.4160 2.1341 0.9358 1.0915 1.0915 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2842.99311202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34155670
PAW double counting = 5713.97384492 -5652.52555113
entropy T*S EENTRO = 0.01581004
eigenvalues EBANDS = -565.01478670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37143284 eV
energy without entropy = -90.38724288 energy(sigma->0) = -90.37670286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2986059E-02 (-0.1677919E-03)
number of electron 50.0000078 magnetization
augmentation part 2.0427961 magnetization
Broyden mixing:
rms(total) = 0.57575E-02 rms(broyden)= 0.57533E-02
rms(prec ) = 0.92509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
4.3821 2.5906 2.2498 1.1348 1.1348 1.0669 0.9147 1.0082 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.47404662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37866725
PAW double counting = 5726.27802311 -5664.83120229
entropy T*S EENTRO = 0.01576214
eigenvalues EBANDS = -563.57242783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37441890 eV
energy without entropy = -90.39018104 energy(sigma->0) = -90.37967295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2129289E-02 (-0.3698966E-04)
number of electron 50.0000077 magnetization
augmentation part 2.0421790 magnetization
Broyden mixing:
rms(total) = 0.36859E-02 rms(broyden)= 0.36847E-02
rms(prec ) = 0.57465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7624
5.1681 2.6762 2.3260 1.0657 1.0657 1.3664 1.0888 1.0888 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.84664643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38320563
PAW double counting = 5727.55564964 -5666.11061015
entropy T*S EENTRO = 0.01572443
eigenvalues EBANDS = -563.20467665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37654819 eV
energy without entropy = -90.39227262 energy(sigma->0) = -90.38178967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1246281E-02 (-0.5010875E-04)
number of electron 50.0000078 magnetization
augmentation part 2.0434042 magnetization
Broyden mixing:
rms(total) = 0.33079E-02 rms(broyden)= 0.33050E-02
rms(prec ) = 0.46708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8434
5.8114 2.9590 2.5595 1.7772 1.1245 1.1245 1.0248 1.0248 0.8893 0.9914
0.9914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.89845695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37718159
PAW double counting = 5724.97760103 -5663.52980714
entropy T*S EENTRO = 0.01570782
eigenvalues EBANDS = -563.15082618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37779447 eV
energy without entropy = -90.39350230 energy(sigma->0) = -90.38303041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.9081677E-03 (-0.1641537E-04)
number of electron 50.0000078 magnetization
augmentation part 2.0437678 magnetization
Broyden mixing:
rms(total) = 0.19639E-02 rms(broyden)= 0.19632E-02
rms(prec ) = 0.25643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8475
6.4430 3.0432 2.4835 2.0455 0.9918 0.9918 1.1167 1.1167 1.0153 1.0153
0.8909 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.93842812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37395030
PAW double counting = 5725.28225748 -5663.83389245
entropy T*S EENTRO = 0.01570809
eigenvalues EBANDS = -563.10910328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37870264 eV
energy without entropy = -90.39441073 energy(sigma->0) = -90.38393867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2069473E-03 (-0.5387998E-05)
number of electron 50.0000078 magnetization
augmentation part 2.0436307 magnetization
Broyden mixing:
rms(total) = 0.11688E-02 rms(broyden)= 0.11682E-02
rms(prec ) = 0.15663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9284
6.7055 3.6078 2.5398 2.4648 1.5608 1.1313 1.1313 1.0726 1.0726 0.9147
0.9147 0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.90462839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37187427
PAW double counting = 5725.48848378 -5664.03993793
entropy T*S EENTRO = 0.01570649
eigenvalues EBANDS = -563.14121317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37890959 eV
energy without entropy = -90.39461608 energy(sigma->0) = -90.38414509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2217553E-03 (-0.4952928E-05)
number of electron 50.0000078 magnetization
augmentation part 2.0431866 magnetization
Broyden mixing:
rms(total) = 0.73164E-03 rms(broyden)= 0.73093E-03
rms(prec ) = 0.96276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9220
7.2935 3.9855 2.6193 2.3329 1.6339 0.9856 0.9856 1.1149 1.1149 1.0724
1.0724 0.9746 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.92487605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37323909
PAW double counting = 5727.18124108 -5665.73328504
entropy T*S EENTRO = 0.01570410
eigenvalues EBANDS = -563.12195988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37913134 eV
energy without entropy = -90.39483544 energy(sigma->0) = -90.38436604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2792594E-04 (-0.2754882E-06)
number of electron 50.0000078 magnetization
augmentation part 2.0431653 magnetization
Broyden mixing:
rms(total) = 0.56051E-03 rms(broyden)= 0.56047E-03
rms(prec ) = 0.72552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.4895 4.2575 2.6262 2.3773 1.9891 0.9972 0.9972 1.1517 1.1517 1.2019
1.2019 1.0237 1.0237 0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.91796908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37311491
PAW double counting = 5727.04687480 -5665.59901094
entropy T*S EENTRO = 0.01570310
eigenvalues EBANDS = -563.12867741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37915927 eV
energy without entropy = -90.39486237 energy(sigma->0) = -90.38439364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.4617883E-04 (-0.1267038E-05)
number of electron 50.0000078 magnetization
augmentation part 2.0432685 magnetization
Broyden mixing:
rms(total) = 0.21435E-03 rms(broyden)= 0.21376E-03
rms(prec ) = 0.28573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9633
7.7090 4.6485 2.6452 2.6452 1.9503 1.6073 0.9972 0.9972 1.1183 1.1183
1.1393 1.1393 0.8973 0.8973 0.9515 0.9515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.90072411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37248022
PAW double counting = 5726.23775519 -5664.78979019
entropy T*S EENTRO = 0.01570115
eigenvalues EBANDS = -563.14543307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37920545 eV
energy without entropy = -90.39490660 energy(sigma->0) = -90.38443917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1149901E-04 (-0.2632175E-06)
number of electron 50.0000078 magnetization
augmentation part 2.0432959 magnetization
Broyden mixing:
rms(total) = 0.20562E-03 rms(broyden)= 0.20557E-03
rms(prec ) = 0.26161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9367
7.8091 4.7413 2.7081 2.7081 2.0961 1.7640 1.0144 1.0144 1.0936 1.0936
1.0824 1.0824 1.0034 1.0034 0.9275 0.9275 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.89926512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37238931
PAW double counting = 5726.09753958 -5664.64957609
entropy T*S EENTRO = 0.01570035
eigenvalues EBANDS = -563.14681033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37921695 eV
energy without entropy = -90.39491730 energy(sigma->0) = -90.38445040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3248781E-05 (-0.5857980E-07)
number of electron 50.0000078 magnetization
augmentation part 2.0432959 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.19565416
-Hartree energ DENC = -2844.90045673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37245841
PAW double counting = 5726.13563886 -5664.68769470
entropy T*S EENTRO = 0.01570010
eigenvalues EBANDS = -563.14567149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37922020 eV
energy without entropy = -90.39492029 energy(sigma->0) = -90.38445356
--------------------------------------------------------------------------------------------------------
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 -79.6043 2 -79.7361 3 -79.6776 4 -79.6755 5 -93.0810
6 -93.0768 7 -92.9886 8 -92.8691 9 -39.6392 10 -39.6119
11 -39.6003 12 -39.5925 13 -39.5622 14 -39.6619 15 -39.7232
16 -39.7730 17 -39.8509 18 -43.9156
E-fermi : -5.7545 XC(G=0): -2.6524 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2003 2.00000
2 -23.9967 2.00000
3 -23.6748 2.00000
4 -23.3186 2.00000
5 -14.0721 2.00000
6 -13.4858 2.00000
7 -12.6357 2.00000
8 -11.6034 2.00000
9 -10.5482 2.00000
10 -9.7872 2.00000
11 -9.4346 2.00000
12 -9.3118 2.00000
13 -8.9793 2.00000
14 -8.5839 2.00000
15 -8.4556 2.00000
16 -8.1960 2.00000
17 -7.8847 2.00000
18 -7.6533 2.00000
19 -7.1104 2.00000
20 -6.9129 2.00000
21 -6.7503 2.00000
22 -6.5307 2.00000
23 -6.3509 2.00021
24 -6.1668 2.01304
25 -5.9178 1.98830
26 -0.0323 0.00000
27 0.0124 0.00000
28 0.5615 0.00000
29 0.6414 0.00000
30 0.7248 0.00000
31 1.1502 0.00000
32 1.3745 0.00000
33 1.5519 0.00000
34 1.6324 0.00000
35 1.7085 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9973 2.00000
3 -23.6752 2.00000
4 -23.3191 2.00000
5 -14.0723 2.00000
6 -13.4861 2.00000
7 -12.6362 2.00000
8 -11.6039 2.00000
9 -10.5478 2.00000
10 -9.7869 2.00000
11 -9.4369 2.00000
12 -9.3124 2.00000
13 -8.9793 2.00000
14 -8.5844 2.00000
15 -8.4554 2.00000
16 -8.1960 2.00000
17 -7.8859 2.00000
18 -7.6538 2.00000
19 -7.1127 2.00000
20 -6.9144 2.00000
21 -6.7512 2.00000
22 -6.5319 2.00000
23 -6.3531 2.00019
24 -6.1624 2.01404
25 -5.9219 1.99789
26 -0.0143 0.00000
27 0.1228 0.00000
28 0.5741 0.00000
29 0.6727 0.00000
30 0.7707 0.00000
31 0.9679 0.00000
32 1.3073 0.00000
33 1.4404 0.00000
34 1.6664 0.00000
35 1.7011 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9973 2.00000
3 -23.6752 2.00000
4 -23.3190 2.00000
5 -14.0718 2.00000
6 -13.4858 2.00000
7 -12.6380 2.00000
8 -11.6041 2.00000
9 -10.5454 2.00000
10 -9.7872 2.00000
11 -9.4348 2.00000
12 -9.3146 2.00000
13 -8.9790 2.00000
14 -8.5835 2.00000
15 -8.4602 2.00000
16 -8.1976 2.00000
17 -7.8880 2.00000
18 -7.6531 2.00000
19 -7.1096 2.00000
20 -6.9145 2.00000
21 -6.7466 2.00000
22 -6.5356 2.00000
23 -6.3490 2.00022
24 -6.1674 2.01291
25 -5.9124 1.97468
26 -0.0446 0.00000
27 0.0436 0.00000
28 0.5125 0.00000
29 0.6696 0.00000
30 0.9394 0.00000
31 0.9855 0.00000
32 1.1445 0.00000
33 1.4886 0.00000
34 1.5800 0.00000
35 1.7281 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9972 2.00000
3 -23.6752 2.00000
4 -23.3189 2.00000
5 -14.0725 2.00000
6 -13.4859 2.00000
7 -12.6362 2.00000
8 -11.6042 2.00000
9 -10.5479 2.00000
10 -9.7879 2.00000
11 -9.4360 2.00000
12 -9.3124 2.00000
13 -8.9790 2.00000
14 -8.5832 2.00000
15 -8.4561 2.00000
16 -8.1972 2.00000
17 -7.8856 2.00000
18 -7.6541 2.00000
19 -7.1125 2.00000
20 -6.9115 2.00000
21 -6.7504 2.00000
22 -6.5316 2.00000
23 -6.3531 2.00019
24 -6.1679 2.01281
25 -5.9189 1.99095
26 -0.0103 0.00000
27 0.1359 0.00000
28 0.4821 0.00000
29 0.7051 0.00000
30 0.7648 0.00000
31 1.0057 0.00000
32 1.2699 0.00000
33 1.4069 0.00000
34 1.6449 0.00000
35 1.7137 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9973 2.00000
3 -23.6752 2.00000
4 -23.3189 2.00000
5 -14.0717 2.00000
6 -13.4858 2.00000
7 -12.6381 2.00000
8 -11.6039 2.00000
9 -10.5447 2.00000
10 -9.7865 2.00000
11 -9.4367 2.00000
12 -9.3147 2.00000
13 -8.9784 2.00000
14 -8.5833 2.00000
15 -8.4597 2.00000
16 -8.1969 2.00000
17 -7.8886 2.00000
18 -7.6530 2.00000
19 -7.1113 2.00000
20 -6.9151 2.00000
21 -6.7467 2.00000
22 -6.5361 2.00000
23 -6.3504 2.00021
24 -6.1621 2.01412
25 -5.9159 1.98371
26 -0.0254 0.00000
27 0.1151 0.00000
28 0.5969 0.00000
29 0.7169 0.00000
30 0.8539 0.00000
31 1.0341 0.00000
32 1.2092 0.00000
33 1.2993 0.00000
34 1.5606 0.00000
35 1.5981 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2007 2.00000
2 -23.9972 2.00000
3 -23.6752 2.00000
4 -23.3191 2.00000
5 -14.0719 2.00000
6 -13.4855 2.00000
7 -12.6382 2.00000
8 -11.6043 2.00000
9 -10.5449 2.00000
10 -9.7876 2.00000
11 -9.4357 2.00000
12 -9.3147 2.00000
13 -8.9781 2.00000
14 -8.5821 2.00000
15 -8.4604 2.00000
16 -8.1981 2.00000
17 -7.8884 2.00000
18 -7.6535 2.00000
19 -7.1108 2.00000
20 -6.9124 2.00000
21 -6.7459 2.00000
22 -6.5358 2.00000
23 -6.3503 2.00021
24 -6.1675 2.01289
25 -5.9123 1.97422
26 0.0220 0.00000
27 0.0901 0.00000
28 0.5011 0.00000
29 0.7162 0.00000
30 0.8276 0.00000
31 1.0379 0.00000
32 1.1295 0.00000
33 1.3972 0.00000
34 1.4862 0.00000
35 1.7330 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2007 2.00000
2 -23.9973 2.00000
3 -23.6751 2.00000
4 -23.3191 2.00000
5 -14.0724 2.00000
6 -13.4859 2.00000
7 -12.6364 2.00000
8 -11.6041 2.00000
9 -10.5472 2.00000
10 -9.7872 2.00000
11 -9.4378 2.00000
12 -9.3125 2.00000
13 -8.9785 2.00000
14 -8.5830 2.00000
15 -8.4556 2.00000
16 -8.1965 2.00000
17 -7.8863 2.00000
18 -7.6540 2.00000
19 -7.1141 2.00000
20 -6.9123 2.00000
21 -6.7502 2.00000
22 -6.5324 2.00000
23 -6.3545 2.00019
24 -6.1625 2.01403
25 -5.9221 1.99823
26 -0.0009 0.00000
27 0.2183 0.00000
28 0.6259 0.00000
29 0.6752 0.00000
30 0.8412 0.00000
31 0.9682 0.00000
32 1.2038 0.00000
33 1.3039 0.00000
34 1.4665 0.00000
35 1.5614 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2004 2.00000
2 -23.9969 2.00000
3 -23.6748 2.00000
4 -23.3187 2.00000
5 -14.0717 2.00000
6 -13.4854 2.00000
7 -12.6379 2.00000
8 -11.6038 2.00000
9 -10.5439 2.00000
10 -9.7866 2.00000
11 -9.4372 2.00000
12 -9.3145 2.00000
13 -8.9771 2.00000
14 -8.5815 2.00000
15 -8.4593 2.00000
16 -8.1972 2.00000
17 -7.8886 2.00000
18 -7.6526 2.00000
19 -7.1120 2.00000
20 -6.9125 2.00000
21 -6.7452 2.00000
22 -6.5362 2.00000
23 -6.3512 2.00020
24 -6.1616 2.01423
25 -5.9154 1.98232
26 0.0258 0.00000
27 0.1613 0.00000
28 0.5994 0.00000
29 0.6469 0.00000
30 0.9558 0.00000
31 1.1196 0.00000
32 1.1635 0.00000
33 1.3078 0.00000
34 1.5035 0.00000
35 1.5541 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
13.665 -16.742 -0.046 -0.022 0.005 0.058 0.028 -0.006
-16.742 20.543 0.059 0.028 -0.006 -0.074 -0.036 0.007
-0.046 0.059 -10.233 0.010 -0.036 12.638 -0.014 0.049
-0.022 0.028 0.010 -10.233 0.059 -0.014 12.638 -0.079
0.005 -0.006 -0.036 0.059 -10.329 0.049 -0.079 12.766
0.058 -0.074 12.638 -0.014 0.049 -15.527 0.019 -0.065
0.028 -0.036 -0.014 12.638 -0.079 0.019 -15.527 0.107
-0.006 0.007 0.049 -0.079 12.766 -0.065 0.107 -15.699
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.162 0.076 -0.015 0.065 0.031 -0.006
0.572 0.140 0.151 0.072 -0.014 0.030 0.014 -0.003
0.162 0.151 2.271 -0.020 0.071 0.282 -0.014 0.050
0.076 0.072 -0.020 2.286 -0.119 -0.014 0.285 -0.082
-0.015 -0.014 0.071 -0.119 2.462 0.050 -0.082 0.413
0.065 0.030 0.282 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.014 0.285 -0.082 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.082 0.413 0.014 -0.023 0.077
------------------------ 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 -11.02622 1003.47544 -117.25561 -63.02590 -30.82235 -577.74870
Hartree 731.60797 1413.88949 699.41704 -61.80378 -14.11412 -423.49138
E(xc) -204.18992 -203.39873 -204.43703 0.09127 -0.01523 -0.29292
Local -1300.18743 -2966.82238 -1178.93759 133.48867 43.11821 990.47043
n-local 17.07485 16.35712 15.87131 -0.07556 -0.82359 0.03632
augment 7.20659 6.30390 8.31708 -0.61745 0.20089 0.35040
Kinetic 749.39321 718.89611 766.41824 -7.74638 2.84790 10.34788
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5878978 -3.7659883 -3.0735090 0.3108675 0.3917151 -0.3279775
in kB -4.1462712 -6.0337810 -4.9243065 0.4980649 0.6275971 -0.5254781
external PRESSURE = -5.0347863 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.186E+03 0.640E+02 0.332E+02 -.205E+03 -.730E+02 -.184E+01 0.190E+02 0.905E+01 0.442E-04 -.400E-03 0.353E-03
-.601E+02 -.449E+02 0.133E+03 0.549E+02 0.410E+02 -.147E+03 0.519E+01 0.406E+01 0.134E+02 0.357E-03 0.319E-03 0.510E-03
0.133E+02 0.472E+02 -.126E+03 0.514E+00 -.479E+02 0.134E+03 -.138E+02 0.745E+00 -.754E+01 -.255E-03 -.294E-03 0.217E-03
0.108E+03 -.152E+03 0.231E+02 -.139E+03 0.151E+03 -.420E+02 0.313E+02 0.396E+00 0.190E+02 -.254E-03 0.492E-03 0.196E-03
0.119E+03 0.132E+03 -.150E+01 -.121E+03 -.134E+03 0.937E+00 0.261E+01 0.201E+01 0.487E+00 -.316E-03 -.346E-03 0.212E-03
-.163E+03 0.615E+02 0.190E+02 0.167E+03 -.632E+02 -.181E+02 -.360E+01 0.151E+01 -.842E+00 0.609E-03 -.873E-03 0.460E-03
0.740E+02 -.271E+02 -.148E+03 -.763E+02 0.279E+02 0.151E+03 0.224E+01 -.919E+00 -.319E+01 -.182E-03 0.389E-03 0.757E-04
-.221E+02 -.143E+03 0.459E+02 0.210E+02 0.146E+03 -.458E+02 0.115E+01 -.369E+01 -.503E-01 -.153E-03 0.126E-02 0.950E-04
0.124E+02 0.427E+02 -.247E+02 -.126E+02 -.454E+02 0.264E+02 0.214E+00 0.265E+01 -.171E+01 -.452E-04 -.576E-04 0.214E-04
0.443E+02 0.123E+02 0.286E+02 -.468E+02 -.120E+02 -.307E+02 0.242E+01 -.221E+00 0.203E+01 -.310E-04 -.525E-04 0.649E-04
-.340E+02 0.274E+02 0.322E+02 0.356E+02 -.290E+02 -.345E+02 -.159E+01 0.173E+01 0.219E+01 0.593E-04 -.995E-04 0.141E-04
-.420E+02 0.226E+01 -.315E+02 0.438E+02 -.175E+01 0.341E+02 -.181E+01 -.381E+00 -.255E+01 0.627E-04 -.550E-04 0.499E-04
0.485E+02 0.304E+01 -.207E+02 -.518E+02 -.358E+01 0.213E+02 0.317E+01 0.467E+00 -.462E+00 -.106E-04 0.123E-04 0.240E-04
-.124E+02 -.106E+02 -.468E+02 0.140E+02 0.112E+02 0.494E+02 -.156E+01 -.445E+00 -.271E+01 -.137E-04 0.296E-04 0.312E-04
0.297E+02 -.236E+02 0.229E+02 -.328E+02 0.243E+02 -.235E+02 0.302E+01 -.758E+00 0.586E+00 0.264E-04 0.123E-03 0.238E-04
-.237E+02 -.263E+02 0.292E+02 0.255E+02 0.275E+02 -.312E+02 -.176E+01 -.136E+01 0.214E+01 -.263E-04 0.113E-03 0.416E-06
-.211E+02 -.288E+02 -.246E+02 0.219E+02 0.298E+02 0.272E+02 -.667E+00 -.973E+00 -.274E+01 -.412E-04 0.109E-03 0.885E-05
-.571E+02 -.763E+02 -.222E+01 0.630E+02 0.815E+02 0.183E+01 -.605E+01 -.543E+01 0.447E+00 -.165E-03 -.641E-04 0.359E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.184E+02 -.275E+02 -.568E-13 -.426E-13 0.471E-13 0.187E+02 0.184E+02 0.275E+02 -.334E-03 0.602E-03 0.239E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67668 2.41518 4.72150 0.016505 0.010219 -0.004392
5.51618 4.75579 3.68618 0.041968 0.141462 -0.081182
3.33683 3.79469 6.58536 0.006604 0.070662 0.033408
2.69622 6.44228 6.21073 0.251367 0.251647 0.035507
3.28469 2.49666 5.58758 -0.003193 -0.096249 -0.079284
5.98838 3.31705 4.31071 -0.006419 -0.154582 0.037560
2.67099 5.15059 7.23805 -0.072627 -0.050948 -0.003467
5.29830 6.39088 3.73019 0.060533 -0.072593 0.038200
3.18427 1.25062 6.39531 0.008418 0.026955 0.032125
2.14305 2.60584 4.63909 -0.040760 0.037339 0.003679
6.72467 2.53031 3.29028 -0.013637 0.084710 -0.102586
6.83931 3.51553 5.51709 -0.017313 0.130370 0.025722
1.22705 4.92198 7.45329 -0.137670 -0.074740 0.066322
3.41269 5.38170 8.50886 0.027964 0.128871 -0.050444
3.88306 6.74456 3.44663 -0.067010 -0.079224 -0.063045
6.16466 7.04785 2.69929 0.014552 -0.078693 0.166912
5.61572 6.88808 5.11288 0.081058 0.044338 -0.114304
3.43811 7.07557 6.17756 -0.150342 -0.319543 0.059269
-----------------------------------------------------------------------------------
total drift: -0.007451 -0.000623 0.008254
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3792201957 eV
energy without entropy= -90.3949202949 energy(sigma->0) = -90.38445356
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.215
2 1.231 2.978 0.004 4.214
3 1.235 2.979 0.004 4.218
4 1.244 2.946 0.010 4.199
5 0.672 0.960 0.309 1.941
6 0.670 0.958 0.309 1.937
7 0.673 0.962 0.302 1.938
8 0.685 0.972 0.202 1.860
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 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
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): 163.084
User time (sec): 162.200
System time (sec): 0.884
Elapsed time (sec): 163.233
Maximum memory used (kb): 887456.
Average memory used (kb): N/A
Minor page faults: 168766
Major page faults: 0
Voluntary context switches: 2614