iterations/neb0_image01_iter109_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:33:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.243 0.473- 5 1.64 6 1.64
2 0.553 0.476 0.365- 6 1.64 8 1.65
3 0.331 0.380 0.661- 5 1.64 7 1.64
4 0.268 0.644 0.622- 18 0.97 7 1.66
5 0.328 0.250 0.561- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.725- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.532 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.255 0.326- 6 1.48
12 0.684 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.48
14 0.338 0.545 0.850- 7 1.49
15 0.390 0.672 0.341- 8 1.49
16 0.622 0.704 0.273- 8 1.49
17 0.564 0.689 0.509- 8 1.50
18 0.351 0.695 0.617- 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)
0.467207760 0.243257610 0.473428550
0.552786870 0.475710170 0.364797500
0.331099110 0.379939260 0.660638970
0.267959340 0.644178940 0.621650290
0.328075490 0.249631790 0.560578010
0.598410740 0.332304270 0.430128450
0.262481380 0.514915010 0.724860830
0.531662600 0.638738670 0.371626640
0.320372220 0.125970800 0.642927760
0.213325540 0.259330770 0.466037780
0.670627260 0.255032050 0.326067040
0.683616270 0.357106620 0.550169680
0.117886270 0.490471030 0.747868880
0.337647560 0.544868970 0.849974450
0.390076380 0.672496650 0.340805210
0.622204450 0.704401330 0.273028380
0.564058190 0.689177540 0.509393100
0.350588700 0.694986480 0.617076470
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)
0.46720776 0.24325761 0.47342855
0.55278687 0.47571017 0.36479750
0.33109911 0.37993926 0.66063897
0.26795934 0.64417894 0.62165029
0.32807549 0.24963179 0.56057801
0.59841074 0.33230427 0.43012845
0.26248138 0.51491501 0.72486083
0.53166260 0.63873867 0.37162664
0.32037222 0.12597080 0.64292776
0.21332554 0.25933077 0.46603778
0.67062726 0.25503205 0.32606704
0.68361627 0.35710662 0.55016968
0.11788627 0.49047103 0.74786888
0.33764756 0.54486897 0.84997445
0.39007638 0.67249665 0.34080521
0.62220445 0.70440133 0.27302838
0.56405819 0.68917754 0.50939310
0.35058870 0.69498648 0.61707647
position of ions in cartesian coordinates (Angst):
4.67207760 2.43257610 4.73428550
5.52786870 4.75710170 3.64797500
3.31099110 3.79939260 6.60638970
2.67959340 6.44178940 6.21650290
3.28075490 2.49631790 5.60578010
5.98410740 3.32304270 4.30128450
2.62481380 5.14915010 7.24860830
5.31662600 6.38738670 3.71626640
3.20372220 1.25970800 6.42927760
2.13325540 2.59330770 4.66037780
6.70627260 2.55032050 3.26067040
6.83616270 3.57106620 5.50169680
1.17886270 4.90471030 7.47868880
3.37647560 5.44868970 8.49974450
3.90076380 6.72496650 3.40805210
6.22204450 7.04401330 2.73028380
5.64058190 6.89177540 5.09393100
3.50588700 6.94986480 6.17076470
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4068 (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) : 0.3661997E+03 (-0.1429643E+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 = 865.98580879
-Hartree energ DENC = -2660.82854174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85538878
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00538055
eigenvalues EBANDS = -271.53242294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.19967033 eV
energy without entropy = 366.20505088 energy(sigma->0) = 366.20146385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628295E+03 (-0.3495148E+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 = 865.98580879
-Hartree energ DENC = -2660.82854174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85538878
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00285154
eigenvalues EBANDS = -634.37014932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37017605 eV
energy without entropy = 3.36732451 energy(sigma->0) = 3.36922553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9904192E+02 (-0.9869688E+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 = 865.98580879
-Hartree energ DENC = -2660.82854174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85538878
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02045104
eigenvalues EBANDS = -733.42967297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67174811 eV
energy without entropy = -95.69219914 energy(sigma->0) = -95.67856512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4513134E+01 (-0.4503474E+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 = 865.98580879
-Hartree energ DENC = -2660.82854174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85538878
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02659225
eigenvalues EBANDS = -737.94894867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18488259 eV
energy without entropy = -100.21147484 energy(sigma->0) = -100.19374667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9041806E-01 (-0.9036512E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6703696 magnetization
Broyden mixing:
rms(total) = 0.22186E+01 rms(broyden)= 0.22176E+01
rms(prec ) = 0.27285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2660.82854174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85538878
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02614465
eigenvalues EBANDS = -738.03891913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27530065 eV
energy without entropy = -100.30144531 energy(sigma->0) = -100.28401554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8597671E+01 (-0.3108196E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1062808 magnetization
Broyden mixing:
rms(total) = 0.11655E+01 rms(broyden)= 0.11651E+01
rms(prec ) = 0.12982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2763.61035752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61125099
PAW double counting = 3101.02779853 -3039.43649253
entropy T*S EENTRO = 0.01828434
eigenvalues EBANDS = -631.90907302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67762921 eV
energy without entropy = -91.69591355 energy(sigma->0) = -91.68372399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8065756E+00 (-0.1817263E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0206070 magnetization
Broyden mixing:
rms(total) = 0.48370E+00 rms(broyden)= 0.48363E+00
rms(prec ) = 0.58955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1378 1.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2789.53043218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68518815
PAW double counting = 4714.59736792 -4653.11203456
entropy T*S EENTRO = 0.01686473
eigenvalues EBANDS = -607.14896764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87105358 eV
energy without entropy = -90.88791832 energy(sigma->0) = -90.87667516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3790092E+00 (-0.5580213E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0436933 magnetization
Broyden mixing:
rms(total) = 0.16712E+00 rms(broyden)= 0.16711E+00
rms(prec ) = 0.22718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2059 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2804.52851678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92806346
PAW double counting = 5430.46806238 -5368.98462944
entropy T*S EENTRO = 0.01631021
eigenvalues EBANDS = -593.01229424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49204441 eV
energy without entropy = -90.50835462 energy(sigma->0) = -90.49748115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8398362E-01 (-0.1346569E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0468014 magnetization
Broyden mixing:
rms(total) = 0.42638E-01 rms(broyden)= 0.42615E-01
rms(prec ) = 0.84447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.3743 1.1071 1.1071 1.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2820.49700040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95700949
PAW double counting = 5737.02341723 -5675.59583952
entropy T*S EENTRO = 0.01601738
eigenvalues EBANDS = -577.93262495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40806079 eV
energy without entropy = -90.42407817 energy(sigma->0) = -90.41339992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5214305E-02 (-0.4556241E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0358741 magnetization
Broyden mixing:
rms(total) = 0.31549E-01 rms(broyden)= 0.31536E-01
rms(prec ) = 0.53539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.2909 2.2909 0.9145 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2829.17918178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32240473
PAW double counting = 5772.29339358 -5710.87993405
entropy T*S EENTRO = 0.01574143
eigenvalues EBANDS = -569.59623039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40284649 eV
energy without entropy = -90.41858792 energy(sigma->0) = -90.40809363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3927438E-02 (-0.6696036E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0382235 magnetization
Broyden mixing:
rms(total) = 0.13666E-01 rms(broyden)= 0.13664E-01
rms(prec ) = 0.31897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
2.6855 1.9354 1.0256 1.1953 1.2371 1.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2830.18569598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27329553
PAW double counting = 5719.79531870 -5658.34894879
entropy T*S EENTRO = 0.01560061
eigenvalues EBANDS = -568.57730399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40677393 eV
energy without entropy = -90.42237453 energy(sigma->0) = -90.41197413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3562995E-02 (-0.6806395E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0425535 magnetization
Broyden mixing:
rms(total) = 0.12771E-01 rms(broyden)= 0.12761E-01
rms(prec ) = 0.22748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.6751 2.5541 0.9505 1.1259 1.1259 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2832.59264554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34410150
PAW double counting = 5717.94008929 -5656.48077613
entropy T*S EENTRO = 0.01546324
eigenvalues EBANDS = -566.25752927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41033692 eV
energy without entropy = -90.42580016 energy(sigma->0) = -90.41549133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2634954E-02 (-0.1435334E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0413773 magnetization
Broyden mixing:
rms(total) = 0.75012E-02 rms(broyden)= 0.75001E-02
rms(prec ) = 0.14482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
3.3785 2.5199 2.0830 0.9319 1.0905 1.0905 1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2833.44942202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33105354
PAW double counting = 5699.64297331 -5638.18139128
entropy T*S EENTRO = 0.01546839
eigenvalues EBANDS = -565.39261380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41297188 eV
energy without entropy = -90.42844027 energy(sigma->0) = -90.41812801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2980843E-02 (-0.1398369E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0399136 magnetization
Broyden mixing:
rms(total) = 0.59070E-02 rms(broyden)= 0.59036E-02
rms(prec ) = 0.92525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7169
4.3869 2.4655 2.3800 1.1411 1.1411 1.0656 0.8948 0.9887 0.9887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2834.89242032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36668378
PAW double counting = 5709.94367624 -5648.48308123
entropy T*S EENTRO = 0.01541545
eigenvalues EBANDS = -563.98718663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41595272 eV
energy without entropy = -90.43136817 energy(sigma->0) = -90.42109120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2012540E-02 (-0.3735802E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0388761 magnetization
Broyden mixing:
rms(total) = 0.45813E-02 rms(broyden)= 0.45800E-02
rms(prec ) = 0.66983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7710
5.1308 2.6634 2.3494 1.0758 1.0758 1.4134 1.0726 1.0726 0.9281 0.9281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.39564318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37993622
PAW double counting = 5714.37490391 -5652.91716977
entropy T*S EENTRO = 0.01537254
eigenvalues EBANDS = -563.49632497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41796526 eV
energy without entropy = -90.43333780 energy(sigma->0) = -90.42308944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1344040E-02 (-0.7872487E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0408140 magnetization
Broyden mixing:
rms(total) = 0.36094E-02 rms(broyden)= 0.36050E-02
rms(prec ) = 0.50027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
5.8967 3.0536 2.6300 1.7823 1.0202 1.0202 1.1468 1.1468 1.1246 0.9584
0.8576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.32848749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36584386
PAW double counting = 5708.75766690 -5647.29546922
entropy T*S EENTRO = 0.01535555
eigenvalues EBANDS = -563.55517888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41930930 eV
energy without entropy = -90.43466484 energy(sigma->0) = -90.42442781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.8052853E-03 (-0.1797135E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0407494 magnetization
Broyden mixing:
rms(total) = 0.21636E-02 rms(broyden)= 0.21631E-02
rms(prec ) = 0.27338E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
6.4104 3.0578 2.4867 2.0515 1.0010 1.0010 1.1340 1.1340 0.9933 0.9933
0.9702 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.40004079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36563912
PAW double counting = 5710.89127618 -5649.42945700
entropy T*S EENTRO = 0.01536908
eigenvalues EBANDS = -563.48386115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42011458 eV
energy without entropy = -90.43548366 energy(sigma->0) = -90.42523761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1452761E-03 (-0.3932693E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0407131 magnetization
Broyden mixing:
rms(total) = 0.14044E-02 rms(broyden)= 0.14041E-02
rms(prec ) = 0.18433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
6.6042 3.2973 2.5206 2.5206 1.6649 1.0173 1.0173 1.1548 1.1548 1.0695
1.0695 0.8810 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.35381712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36273295
PAW double counting = 5710.31581840 -5648.85361761
entropy T*S EENTRO = 0.01536491
eigenvalues EBANDS = -563.52770139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42025986 eV
energy without entropy = -90.43562477 energy(sigma->0) = -90.42538150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2513887E-03 (-0.6728091E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0401819 magnetization
Broyden mixing:
rms(total) = 0.63618E-03 rms(broyden)= 0.63504E-03
rms(prec ) = 0.83566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9187
7.2630 4.0123 2.6409 2.3181 1.6602 0.9962 0.9962 1.1024 1.1024 1.0718
1.0718 0.9425 0.8713 0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.37594371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36441429
PAW double counting = 5712.69431734 -5651.23271748
entropy T*S EENTRO = 0.01536035
eigenvalues EBANDS = -563.50690203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42051125 eV
energy without entropy = -90.43587160 energy(sigma->0) = -90.42563137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1891689E-04 (-0.5171567E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0401707 magnetization
Broyden mixing:
rms(total) = 0.62815E-03 rms(broyden)= 0.62805E-03
rms(prec ) = 0.78661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
7.3767 4.0616 2.6692 2.1670 1.9769 1.0622 1.0622 1.1181 1.1181 1.1615
1.1615 0.9573 0.9573 0.9477 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.37032077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36410569
PAW double counting = 5712.54699543 -5651.08540860
entropy T*S EENTRO = 0.01536130
eigenvalues EBANDS = -563.51222321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42053017 eV
energy without entropy = -90.43589147 energy(sigma->0) = -90.42565060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3801143E-04 (-0.6532356E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0402276 magnetization
Broyden mixing:
rms(total) = 0.42142E-03 rms(broyden)= 0.42125E-03
rms(prec ) = 0.53562E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
7.6885 4.6375 2.7651 2.6778 2.1074 1.0234 1.0234 1.1355 1.1355 1.3764
1.1382 1.1382 0.9149 0.9149 0.8633 0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.36746404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36427050
PAW double counting = 5711.84322361 -5650.38176364
entropy T*S EENTRO = 0.01536332
eigenvalues EBANDS = -563.51515792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42056818 eV
energy without entropy = -90.43593150 energy(sigma->0) = -90.42568928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1898758E-04 (-0.3654488E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0402610 magnetization
Broyden mixing:
rms(total) = 0.28496E-03 rms(broyden)= 0.28491E-03
rms(prec ) = 0.35899E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.7708 4.6493 2.7414 2.7414 2.1174 1.6737 1.0139 1.0139 1.0848 1.0848
1.1032 1.1032 0.9036 0.9036 0.8813 0.8813 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.35615488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36371593
PAW double counting = 5711.29725544 -5649.83574377
entropy T*S EENTRO = 0.01536222
eigenvalues EBANDS = -563.52598210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42058716 eV
energy without entropy = -90.43594939 energy(sigma->0) = -90.42570791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2298540E-05 (-0.2523449E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0402610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.98580879
-Hartree energ DENC = -2835.35119562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36338622
PAW double counting = 5711.18474189 -5649.72313138
entropy T*S EENTRO = 0.01536030
eigenvalues EBANDS = -563.53071087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42058946 eV
energy without entropy = -90.43594976 energy(sigma->0) = -90.42570956
--------------------------------------------------------------------------------------------------------
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 -79.6611 2 -79.7174 3 -79.6839 4 -79.6272 5 -93.1240
6 -93.1087 7 -92.9912 8 -92.8476 9 -39.6577 10 -39.6425
11 -39.6401 12 -39.6271 13 -39.6370 14 -39.6267 15 -39.7459
16 -39.7700 17 -39.8698 18 -43.9276
E-fermi : -5.7901 XC(G=0): -2.6531 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0109 2.00000
3 -23.6744 2.00000
4 -23.3417 2.00000
5 -14.0766 2.00000
6 -13.4372 2.00000
7 -12.5927 2.00000
8 -11.5755 2.00000
9 -10.5694 2.00000
10 -9.7733 2.00000
11 -9.4461 2.00000
12 -9.3183 2.00000
13 -8.9987 2.00000
14 -8.6205 2.00000
15 -8.4601 2.00000
16 -8.2115 2.00000
17 -7.9008 2.00000
18 -7.7241 2.00000
19 -7.1090 2.00000
20 -6.9367 2.00000
21 -6.6995 2.00000
22 -6.5562 2.00000
23 -6.3431 2.00065
24 -6.2120 2.01104
25 -5.9542 1.99036
26 0.0037 0.00000
27 0.0223 0.00000
28 0.5476 0.00000
29 0.6349 0.00000
30 0.7151 0.00000
31 1.1302 0.00000
32 1.3817 0.00000
33 1.5175 0.00000
34 1.6309 0.00000
35 1.6783 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2128 2.00000
2 -24.0115 2.00000
3 -23.6749 2.00000
4 -23.3422 2.00000
5 -14.0769 2.00000
6 -13.4374 2.00000
7 -12.5932 2.00000
8 -11.5759 2.00000
9 -10.5690 2.00000
10 -9.7731 2.00000
11 -9.4484 2.00000
12 -9.3190 2.00000
13 -8.9986 2.00000
14 -8.6210 2.00000
15 -8.4599 2.00000
16 -8.2114 2.00000
17 -7.9019 2.00000
18 -7.7246 2.00000
19 -7.1116 2.00000
20 -6.9383 2.00000
21 -6.7002 2.00000
22 -6.5571 2.00000
23 -6.3454 2.00062
24 -6.2077 2.01190
25 -5.9582 1.99954
26 0.0262 0.00000
27 0.1354 0.00000
28 0.5625 0.00000
29 0.6657 0.00000
30 0.7622 0.00000
31 0.9356 0.00000
32 1.2796 0.00000
33 1.4431 0.00000
34 1.6564 0.00000
35 1.6932 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2128 2.00000
2 -24.0114 2.00000
3 -23.6748 2.00000
4 -23.3421 2.00000
5 -14.0765 2.00000
6 -13.4372 2.00000
7 -12.5945 2.00000
8 -11.5762 2.00000
9 -10.5669 2.00000
10 -9.7736 2.00000
11 -9.4463 2.00000
12 -9.3207 2.00000
13 -8.9983 2.00000
14 -8.6196 2.00000
15 -8.4642 2.00000
16 -8.2134 2.00000
17 -7.9041 2.00000
18 -7.7240 2.00000
19 -7.1080 2.00000
20 -6.9384 2.00000
21 -6.6999 2.00000
22 -6.5584 2.00000
23 -6.3404 2.00070
24 -6.2126 2.01092
25 -5.9486 1.97638
26 0.0146 0.00000
27 0.0366 0.00000
28 0.5012 0.00000
29 0.6599 0.00000
30 0.9431 0.00000
31 0.9767 0.00000
32 1.1135 0.00000
33 1.4810 0.00000
34 1.5694 0.00000
35 1.7138 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2128 2.00000
2 -24.0114 2.00000
3 -23.6748 2.00000
4 -23.3421 2.00000
5 -14.0770 2.00000
6 -13.4372 2.00000
7 -12.5931 2.00000
8 -11.5762 2.00000
9 -10.5692 2.00000
10 -9.7739 2.00000
11 -9.4476 2.00000
12 -9.3189 2.00000
13 -8.9981 2.00000
14 -8.6200 2.00000
15 -8.4605 2.00000
16 -8.2126 2.00000
17 -7.9018 2.00000
18 -7.7248 2.00000
19 -7.1108 2.00000
20 -6.9353 2.00000
21 -6.6999 2.00000
22 -6.5569 2.00000
23 -6.3453 2.00062
24 -6.2130 2.01084
25 -5.9553 1.99298
26 0.0260 0.00000
27 0.1463 0.00000
28 0.4715 0.00000
29 0.6898 0.00000
30 0.7642 0.00000
31 1.0049 0.00000
32 1.2292 0.00000
33 1.4150 0.00000
34 1.5959 0.00000
35 1.7077 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2128 2.00000
2 -24.0114 2.00000
3 -23.6749 2.00000
4 -23.3420 2.00000
5 -14.0764 2.00000
6 -13.4372 2.00000
7 -12.5947 2.00000
8 -11.5759 2.00000
9 -10.5662 2.00000
10 -9.7730 2.00000
11 -9.4481 2.00000
12 -9.3209 2.00000
13 -8.9977 2.00000
14 -8.6195 2.00000
15 -8.4637 2.00000
16 -8.2126 2.00000
17 -7.9046 2.00000
18 -7.7239 2.00000
19 -7.1100 2.00000
20 -6.9392 2.00000
21 -6.6997 2.00000
22 -6.5587 2.00000
23 -6.3421 2.00067
24 -6.2074 2.01197
25 -5.9520 1.98493
26 0.0320 0.00000
27 0.1153 0.00000
28 0.5857 0.00000
29 0.7080 0.00000
30 0.8367 0.00000
31 1.0263 0.00000
32 1.2000 0.00000
33 1.2947 0.00000
34 1.5261 0.00000
35 1.5617 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2127 2.00000
2 -24.0113 2.00000
3 -23.6748 2.00000
4 -23.3422 2.00000
5 -14.0765 2.00000
6 -13.4369 2.00000
7 -12.5948 2.00000
8 -11.5763 2.00000
9 -10.5664 2.00000
10 -9.7740 2.00000
11 -9.4473 2.00000
12 -9.3209 2.00000
13 -8.9972 2.00000
14 -8.6186 2.00000
15 -8.4643 2.00000
16 -8.2139 2.00000
17 -7.9046 2.00000
18 -7.7243 2.00000
19 -7.1089 2.00000
20 -6.9363 2.00000
21 -6.6996 2.00000
22 -6.5585 2.00000
23 -6.3419 2.00067
24 -6.2128 2.01089
25 -5.9485 1.97594
26 0.0756 0.00000
27 0.0913 0.00000
28 0.5017 0.00000
29 0.6957 0.00000
30 0.8213 0.00000
31 1.0219 0.00000
32 1.1414 0.00000
33 1.3546 0.00000
34 1.4805 0.00000
35 1.7352 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2126 2.00000
2 -24.0114 2.00000
3 -23.6748 2.00000
4 -23.3422 2.00000
5 -14.0769 2.00000
6 -13.4372 2.00000
7 -12.5934 2.00000
8 -11.5760 2.00000
9 -10.5684 2.00000
10 -9.7734 2.00000
11 -9.4493 2.00000
12 -9.3192 2.00000
13 -8.9975 2.00000
14 -8.6198 2.00000
15 -8.4600 2.00000
16 -8.2118 2.00000
17 -7.9024 2.00000
18 -7.7248 2.00000
19 -7.1127 2.00000
20 -6.9361 2.00000
21 -6.6995 2.00000
22 -6.5573 2.00000
23 -6.3469 2.00059
24 -6.2078 2.01189
25 -5.9584 1.99979
26 0.0376 0.00000
27 0.2331 0.00000
28 0.6054 0.00000
29 0.6679 0.00000
30 0.8260 0.00000
31 0.9737 0.00000
32 1.1956 0.00000
33 1.2854 0.00000
34 1.4319 0.00000
35 1.5713 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2123 2.00000
2 -24.0110 2.00000
3 -23.6744 2.00000
4 -23.3418 2.00000
5 -14.0764 2.00000
6 -13.4368 2.00000
7 -12.5945 2.00000
8 -11.5757 2.00000
9 -10.5655 2.00000
10 -9.7731 2.00000
11 -9.4488 2.00000
12 -9.3208 2.00000
13 -8.9962 2.00000
14 -8.6179 2.00000
15 -8.4633 2.00000
16 -8.2128 2.00000
17 -7.9047 2.00000
18 -7.7237 2.00000
19 -7.1104 2.00000
20 -6.9364 2.00000
21 -6.6987 2.00000
22 -6.5586 2.00000
23 -6.3429 2.00066
24 -6.2070 2.01205
25 -5.9514 1.98338
26 0.0783 0.00000
27 0.1709 0.00000
28 0.5804 0.00000
29 0.6436 0.00000
30 0.9369 0.00000
31 1.1067 0.00000
32 1.1614 0.00000
33 1.3032 0.00000
34 1.4834 0.00000
35 1.5525 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.755 -0.045 -0.021 0.004 0.057 0.027 -0.005
-16.755 20.559 0.057 0.027 -0.005 -0.072 -0.034 0.007
-0.045 0.057 -10.244 0.011 -0.037 12.654 -0.015 0.049
-0.021 0.027 0.011 -10.246 0.061 -0.015 12.656 -0.081
0.004 -0.005 -0.037 0.061 -10.340 0.049 -0.081 12.782
0.057 -0.072 12.654 -0.015 0.049 -15.549 0.020 -0.066
0.027 -0.034 -0.015 12.656 -0.081 0.020 -15.552 0.109
-0.005 0.007 0.049 -0.081 12.782 -0.066 0.109 -15.722
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.157 0.073 -0.014 0.064 0.029 -0.005
0.572 0.140 0.147 0.069 -0.013 0.029 0.013 -0.002
0.157 0.147 2.269 -0.022 0.072 0.281 -0.015 0.050
0.073 0.069 -0.022 2.287 -0.121 -0.015 0.286 -0.083
-0.014 -0.013 0.072 -0.121 2.460 0.050 -0.084 0.412
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.083 0.412 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 6.04170 969.62900 -109.68694 -59.94664 -35.18440 -584.04631
Hartree 735.70574 1394.87074 704.79329 -59.93341 -17.36408 -424.05942
E(xc) -204.11419 -203.46074 -204.42254 0.06812 -0.01892 -0.30113
Local -1317.31648 -2917.99871 -1191.87477 127.68865 50.41132 996.22362
n-local 17.19239 16.41586 15.95127 0.45556 -0.63791 -0.24578
augment 6.93923 6.49885 8.27889 -0.60642 0.20054 0.44215
Kinetic 745.06184 723.28228 766.28639 -7.66541 2.53741 11.72431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9567054 -3.2296719 -3.1413466 0.0604416 -0.0560409 -0.2625473
in kB -4.7371663 -5.1745070 -5.0329943 0.0968381 -0.0897874 -0.4206474
external PRESSURE = -4.9815559 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.183E+03 0.612E+02 0.329E+02 -.201E+03 -.699E+02 -.165E+01 0.185E+02 0.871E+01 -.141E-03 -.315E-03 0.266E-03
-.584E+02 -.420E+02 0.136E+03 0.537E+02 0.375E+02 -.150E+03 0.470E+01 0.443E+01 0.147E+02 0.398E-03 0.281E-03 -.852E-04
0.127E+02 0.481E+02 -.125E+03 0.112E+01 -.489E+02 0.133E+03 -.138E+02 0.694E+00 -.752E+01 -.586E-03 -.330E-03 0.603E-04
0.111E+03 -.157E+03 0.244E+02 -.144E+03 0.161E+03 -.425E+02 0.335E+02 -.450E+01 0.182E+02 -.802E-03 0.710E-03 0.255E-03
0.116E+03 0.132E+03 -.189E+01 -.119E+03 -.134E+03 0.153E+01 0.272E+01 0.227E+01 0.385E+00 -.647E-03 -.780E-03 0.279E-04
-.161E+03 0.633E+02 0.174E+02 0.165E+03 -.644E+02 -.169E+02 -.361E+01 0.113E+01 -.553E+00 0.731E-03 -.491E-03 0.216E-03
0.795E+02 -.259E+02 -.147E+03 -.811E+02 0.273E+02 0.149E+03 0.156E+01 -.132E+01 -.286E+01 -.501E-03 0.114E-02 0.450E-04
-.205E+02 -.144E+03 0.434E+02 0.199E+02 0.147E+03 -.436E+02 0.728E+00 -.334E+01 0.135E+00 -.127E-03 0.995E-03 0.232E-05
0.115E+02 0.428E+02 -.251E+02 -.117E+02 -.454E+02 0.269E+02 0.164E+00 0.264E+01 -.176E+01 -.753E-04 -.899E-04 0.194E-04
0.441E+02 0.127E+02 0.284E+02 -.465E+02 -.125E+02 -.304E+02 0.242E+01 -.198E+00 0.202E+01 -.445E-04 -.665E-04 0.694E-04
-.335E+02 0.275E+02 0.326E+02 0.351E+02 -.292E+02 -.349E+02 -.156E+01 0.168E+01 0.226E+01 0.593E-04 -.734E-04 -.204E-04
-.418E+02 0.123E+01 -.315E+02 0.436E+02 -.706E+00 0.340E+02 -.179E+01 -.505E+00 -.252E+01 0.821E-04 -.278E-04 0.506E-04
0.479E+02 0.325E+01 -.206E+02 -.510E+02 -.376E+01 0.211E+02 0.312E+01 0.508E+00 -.497E+00 -.244E-04 0.449E-04 0.167E-04
-.124E+02 -.121E+02 -.465E+02 0.140E+02 0.127E+02 0.491E+02 -.158E+01 -.625E+00 -.265E+01 -.283E-04 0.763E-04 0.581E-04
0.298E+02 -.234E+02 0.229E+02 -.329E+02 0.241E+02 -.236E+02 0.302E+01 -.708E+00 0.642E+00 0.488E-04 0.817E-04 0.113E-04
-.248E+02 -.266E+02 0.284E+02 0.267E+02 0.280E+02 -.304E+02 -.189E+01 -.138E+01 0.207E+01 -.413E-04 0.670E-04 0.428E-05
-.209E+02 -.288E+02 -.245E+02 0.216E+02 0.298E+02 0.272E+02 -.711E+00 -.101E+01 -.272E+01 -.345E-04 0.798E-04 -.172E-04
-.659E+02 -.673E+02 -.104E+01 0.729E+02 0.718E+02 0.463E+00 -.693E+01 -.450E+01 0.554E+00 -.507E-03 -.175E-03 0.595E-04
-----------------------------------------------------------------------------------------------
-.184E+02 -.138E+02 -.285E+02 0.853E-13 0.568E-13 0.284E-13 0.184E+02 0.138E+02 0.285E+02 -.224E-02 0.113E-02 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67208 2.43258 4.73429 0.020435 0.038000 0.014232
5.52787 4.75710 3.64798 0.012339 -0.011026 -0.000118
3.31099 3.79939 6.60639 -0.000546 -0.060890 -0.025183
2.67959 6.44179 6.21650 0.003063 -0.044593 0.068764
3.28075 2.49632 5.60578 -0.004634 0.021191 0.022138
5.98411 3.32304 4.30128 0.000159 0.016188 -0.016195
2.62481 5.14915 7.24861 -0.020978 0.048057 -0.010688
5.31663 6.38739 3.71627 0.045966 -0.008843 0.016660
3.20372 1.25971 6.42928 0.004103 0.008620 -0.003255
2.13326 2.59331 4.66038 -0.007605 0.015562 0.020476
6.70627 2.55032 3.26067 0.004061 -0.006768 -0.008677
6.83616 3.57107 5.50170 -0.031263 0.020712 -0.021794
1.17886 4.90471 7.47869 -0.017920 -0.004604 0.010945
3.37648 5.44869 8.49974 -0.011251 -0.016145 -0.003750
3.90076 6.72497 3.40805 -0.013442 -0.012147 -0.034394
6.22204 7.04401 2.73028 0.009279 -0.002773 0.026158
5.64058 6.89178 5.09393 -0.009773 -0.002904 -0.031914
3.50589 6.94986 6.17076 0.018006 0.002363 -0.023405
-----------------------------------------------------------------------------------
total drift: 0.008562 0.014812 0.005513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4205894630 eV
energy without entropy= -90.4359497627 energy(sigma->0) = -90.42570956
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.214
2 1.232 2.978 0.005 4.215
3 1.235 2.977 0.004 4.216
4 1.246 2.943 0.011 4.199
5 0.671 0.956 0.306 1.933
6 0.671 0.956 0.307 1.934
7 0.674 0.961 0.300 1.935
8 0.686 0.977 0.205 1.868
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 0.152
13 0.152 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 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 162.034
User time (sec): 160.666
System time (sec): 1.368
Elapsed time (sec): 162.283
Maximum memory used (kb): 887920.
Average memory used (kb): N/A
Minor page faults: 187149
Major page faults: 0
Voluntary context switches: 4614