./iterations/neb0_image04_iter248_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:04:57
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 0.466 0.261 0.491- 5 1.64 6 1.64
2 0.555 0.505 0.426- 6 1.64 8 1.64
3 0.286 0.348 0.675- 7 1.64 5 1.64
4 0.244 0.581 0.555- 18 0.97 7 1.65
5 0.325 0.229 0.569- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.597 0.348 0.447- 11 1.50 12 1.50 1 1.64 2 1.64
7 0.244 0.504 0.701- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.579 0.665 0.400- 17 1.49 16 1.49 15 1.49 2 1.64
9 0.343 0.105 0.647- 5 1.48
10 0.217 0.215 0.467- 5 1.49
11 0.648 0.290 0.319- 6 1.50
12 0.701 0.341 0.555- 6 1.50
13 0.106 0.511 0.759- 7 1.49
14 0.344 0.561 0.795- 7 1.49
15 0.453 0.738 0.435- 8 1.49
16 0.614 0.690 0.257- 8 1.49
17 0.691 0.716 0.485- 8 1.49
18 0.197 0.665 0.548- 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)
0.465631040 0.261225690 0.491242170
0.554761110 0.504875200 0.426011160
0.286128040 0.347716920 0.675453410
0.244023800 0.580709850 0.554584840
0.325073680 0.229354680 0.568509060
0.597061170 0.348115280 0.447282590
0.243665540 0.503582100 0.700875590
0.578863930 0.665299750 0.400325610
0.343380750 0.104970840 0.646556430
0.217453250 0.214625050 0.466768080
0.647880740 0.290099200 0.319017220
0.700853360 0.341012610 0.555272040
0.106364170 0.510580090 0.758943800
0.343918380 0.560741800 0.795019100
0.452954600 0.738051800 0.434808200
0.614053880 0.690210160 0.257272240
0.690798620 0.716013900 0.485185760
0.197219900 0.665332890 0.547930920
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)
0.46563104 0.26122569 0.49124217
0.55476111 0.50487520 0.42601116
0.28612804 0.34771692 0.67545341
0.24402380 0.58070985 0.55458484
0.32507368 0.22935468 0.56850906
0.59706117 0.34811528 0.44728259
0.24366554 0.50358210 0.70087559
0.57886393 0.66529975 0.40032561
0.34338075 0.10497084 0.64655643
0.21745325 0.21462505 0.46676808
0.64788074 0.29009920 0.31901722
0.70085336 0.34101261 0.55527204
0.10636417 0.51058009 0.75894380
0.34391838 0.56074180 0.79501910
0.45295460 0.73805180 0.43480820
0.61405388 0.69021016 0.25727224
0.69079862 0.71601390 0.48518576
0.19721990 0.66533289 0.54793092
position of ions in cartesian coordinates (Angst):
4.65631040 2.61225690 4.91242170
5.54761110 5.04875200 4.26011160
2.86128040 3.47716920 6.75453410
2.44023800 5.80709850 5.54584840
3.25073680 2.29354680 5.68509060
5.97061170 3.48115280 4.47282590
2.43665540 5.03582100 7.00875590
5.78863930 6.65299750 4.00325610
3.43380750 1.04970840 6.46556430
2.17453250 2.14625050 4.66768080
6.47880740 2.90099200 3.19017220
7.00853360 3.41012610 5.55272040
1.06364170 5.10580090 7.58943800
3.43918380 5.60741800 7.95019100
4.52954600 7.38051800 4.34808200
6.14053880 6.90210160 2.57272240
6.90798620 7.16013900 4.85185760
1.97219900 6.65332890 5.47930920
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4060 (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) : 0.3671712E+03 (-0.1429664E+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 = 885.25284429
-Hartree energ DENC = -2679.08821969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80625385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00707013
eigenvalues EBANDS = -271.53153584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.17123073 eV
energy without entropy = 367.16416060 energy(sigma->0) = 367.16887402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3660167E+03 (-0.3549190E+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 = 885.25284429
-Hartree energ DENC = -2679.08821969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80625385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00371268
eigenvalues EBANDS = -637.54490300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.15450612 eV
energy without entropy = 1.15079344 energy(sigma->0) = 1.15326856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9728025E+02 (-0.9699270E+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 = 885.25284429
-Hartree energ DENC = -2679.08821969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80625385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02531206
eigenvalues EBANDS = -734.84675105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.12574255 eV
energy without entropy = -96.15105461 energy(sigma->0) = -96.13417990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4181459E+01 (-0.4171954E+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 = 885.25284429
-Hartree energ DENC = -2679.08821969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80625385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02771729
eigenvalues EBANDS = -739.03061520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30720147 eV
energy without entropy = -100.33491876 energy(sigma->0) = -100.31644057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8136835E-01 (-0.8133978E-01)
number of electron 49.9999841 magnetization
augmentation part 2.6852972 magnetization
Broyden mixing:
rms(total) = 0.22337E+01 rms(broyden)= 0.22327E+01
rms(prec ) = 0.27472E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2679.08821969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80625385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02765612
eigenvalues EBANDS = -739.11192238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38856982 eV
energy without entropy = -100.41622594 energy(sigma->0) = -100.39778853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8708261E+01 (-0.3125086E+01)
number of electron 49.9999865 magnetization
augmentation part 2.1207829 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2783.30353931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57718156
PAW double counting = 3115.56202712 -3053.99516194
entropy T*S EENTRO = 0.02605411
eigenvalues EBANDS = -631.43486597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68030894 eV
energy without entropy = -91.70636306 energy(sigma->0) = -91.68899365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8554377E+00 (-0.1816741E+00)
number of electron 49.9999866 magnetization
augmentation part 2.0364916 magnetization
Broyden mixing:
rms(total) = 0.48510E+00 rms(broyden)= 0.48500E+00
rms(prec ) = 0.59684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1207 1.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2809.92891494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68134908
PAW double counting = 4742.40860786 -4680.96174377
entropy T*S EENTRO = 0.02668208
eigenvalues EBANDS = -605.93884699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82487121 eV
energy without entropy = -90.85155328 energy(sigma->0) = -90.83376523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4043473E+00 (-0.5457314E-01)
number of electron 49.9999867 magnetization
augmentation part 2.0549413 magnetization
Broyden mixing:
rms(total) = 0.18116E+00 rms(broyden)= 0.18110E+00
rms(prec ) = 0.25157E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
2.0729 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2825.74546193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95144484
PAW double counting = 5460.44298126 -5399.00815153
entropy T*S EENTRO = 0.02602432
eigenvalues EBANDS = -590.97535638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42052395 eV
energy without entropy = -90.44654826 energy(sigma->0) = -90.42919872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9201441E-01 (-0.1445306E-01)
number of electron 49.9999865 magnetization
augmentation part 2.0651624 magnetization
Broyden mixing:
rms(total) = 0.62866E-01 rms(broyden)= 0.62743E-01
rms(prec ) = 0.11700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
2.2650 1.1154 1.1154 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2839.33221541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82571957
PAW double counting = 5758.96432286 -5697.57361948
entropy T*S EENTRO = 0.02622545
eigenvalues EBANDS = -578.12693802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32850954 eV
energy without entropy = -90.35473499 energy(sigma->0) = -90.33725136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1818767E-01 (-0.4497591E-02)
number of electron 49.9999866 magnetization
augmentation part 2.0573166 magnetization
Broyden mixing:
rms(total) = 0.36267E-01 rms(broyden)= 0.36253E-01
rms(prec ) = 0.73321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
2.2086 1.6014 1.0330 1.0330 0.7428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2846.46465923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18404735
PAW double counting = 5826.12325816 -5764.75812482
entropy T*S EENTRO = 0.02429576
eigenvalues EBANDS = -571.30713458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31032187 eV
energy without entropy = -90.33461763 energy(sigma->0) = -90.31842046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1598832E-02 (-0.1616675E-02)
number of electron 49.9999867 magnetization
augmentation part 2.0508655 magnetization
Broyden mixing:
rms(total) = 0.25698E-01 rms(broyden)= 0.25670E-01
rms(prec ) = 0.51867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
2.3534 2.3534 1.0549 1.0549 0.7818 0.7818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2851.17020494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31775382
PAW double counting = 5798.50051817 -5737.12082014
entropy T*S EENTRO = 0.02403391
eigenvalues EBANDS = -566.75119701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31192070 eV
energy without entropy = -90.33595462 energy(sigma->0) = -90.31993201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2820722E-02 (-0.3510789E-03)
number of electron 49.9999866 magnetization
augmentation part 2.0533879 magnetization
Broyden mixing:
rms(total) = 0.14167E-01 rms(broyden)= 0.14120E-01
rms(prec ) = 0.31828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
2.5487 2.5487 1.1756 1.1756 0.9841 0.7300 0.7300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2854.05127686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37360355
PAW double counting = 5763.24065165 -5701.83577037
entropy T*S EENTRO = 0.02450992
eigenvalues EBANDS = -563.95445480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31474143 eV
energy without entropy = -90.33925135 energy(sigma->0) = -90.32291140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3355790E-02 (-0.2879275E-03)
number of electron 49.9999866 magnetization
augmentation part 2.0554561 magnetization
Broyden mixing:
rms(total) = 0.12108E-01 rms(broyden)= 0.12086E-01
rms(prec ) = 0.22415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
2.8857 2.4341 1.4971 1.1282 1.1282 0.9470 0.7102 0.7102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2855.63143623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39356578
PAW double counting = 5749.31301094 -5687.89404477
entropy T*S EENTRO = 0.02405431
eigenvalues EBANDS = -562.41124273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31809722 eV
energy without entropy = -90.34215153 energy(sigma->0) = -90.32611532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.3346790E-02 (-0.1635414E-03)
number of electron 49.9999866 magnetization
augmentation part 2.0538918 magnetization
Broyden mixing:
rms(total) = 0.59417E-02 rms(broyden)= 0.59175E-02
rms(prec ) = 0.12873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6218
4.3826 2.4983 2.1644 1.1290 1.1290 0.9719 0.9285 0.6963 0.6963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2857.36696510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43709144
PAW double counting = 5754.95504121 -5693.53906988
entropy T*S EENTRO = 0.02428729
eigenvalues EBANDS = -560.71982445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32144401 eV
energy without entropy = -90.34573130 energy(sigma->0) = -90.32953977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2831308E-02 (-0.8270335E-04)
number of electron 49.9999867 magnetization
augmentation part 2.0528139 magnetization
Broyden mixing:
rms(total) = 0.48191E-02 rms(broyden)= 0.48134E-02
rms(prec ) = 0.79245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
4.5637 2.5826 2.3219 1.1363 1.1363 1.0263 1.0263 0.9400 0.6982 0.6982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.17463680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43865334
PAW double counting = 5752.07513295 -5690.65736154
entropy T*S EENTRO = 0.02411917
eigenvalues EBANDS = -559.91817791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32427531 eV
energy without entropy = -90.34839448 energy(sigma->0) = -90.33231504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1949178E-02 (-0.4311032E-04)
number of electron 49.9999866 magnetization
augmentation part 2.0539844 magnetization
Broyden mixing:
rms(total) = 0.29920E-02 rms(broyden)= 0.29874E-02
rms(prec ) = 0.54986E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
5.7832 2.8498 2.3042 1.8714 1.1075 1.1075 0.9502 0.9502 0.8775 0.6955
0.6955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.23424985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42964506
PAW double counting = 5750.27931720 -5688.85980207
entropy T*S EENTRO = 0.02422508
eigenvalues EBANDS = -559.85335540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32622449 eV
energy without entropy = -90.35044958 energy(sigma->0) = -90.33429952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.1497988E-02 (-0.3341815E-04)
number of electron 49.9999866 magnetization
augmentation part 2.0544954 magnetization
Broyden mixing:
rms(total) = 0.38527E-02 rms(broyden)= 0.38497E-02
rms(prec ) = 0.50602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
5.9782 2.9533 2.2103 2.2103 1.1191 1.1191 0.8598 0.8598 0.9497 0.8290
0.6978 0.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.19254392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41865951
PAW double counting = 5747.53502637 -5686.11513617
entropy T*S EENTRO = 0.02413743
eigenvalues EBANDS = -559.88586118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32772248 eV
energy without entropy = -90.35185991 energy(sigma->0) = -90.33576829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3844024E-03 (-0.7200209E-05)
number of electron 49.9999866 magnetization
augmentation part 2.0542018 magnetization
Broyden mixing:
rms(total) = 0.18097E-02 rms(broyden)= 0.18093E-02
rms(prec ) = 0.24613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7407
6.2572 3.2167 2.2289 2.2289 1.0863 1.0863 1.1881 1.1881 1.1103 0.6945
0.6945 0.8245 0.8245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.22473294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41966900
PAW double counting = 5749.50014278 -5688.08042463
entropy T*S EENTRO = 0.02412939
eigenvalues EBANDS = -559.85488597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32810688 eV
energy without entropy = -90.35223627 energy(sigma->0) = -90.33615001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3283220E-03 (-0.1733754E-04)
number of electron 49.9999867 magnetization
augmentation part 2.0535977 magnetization
Broyden mixing:
rms(total) = 0.16713E-02 rms(broyden)= 0.16691E-02
rms(prec ) = 0.21727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7860
6.8575 3.6214 2.5836 2.2155 1.5554 0.9737 0.9737 1.0755 1.0755 0.9292
0.9292 0.6961 0.6961 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.27335247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42266640
PAW double counting = 5751.78947553 -5690.37020137
entropy T*S EENTRO = 0.02412570
eigenvalues EBANDS = -559.80914448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32843520 eV
energy without entropy = -90.35256091 energy(sigma->0) = -90.33647710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1138596E-03 (-0.1247994E-05)
number of electron 49.9999866 magnetization
augmentation part 2.0536240 magnetization
Broyden mixing:
rms(total) = 0.12355E-02 rms(broyden)= 0.12354E-02
rms(prec ) = 0.15543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
7.2023 3.7936 2.4319 2.4319 1.7552 1.1034 1.1034 1.1403 1.1403 0.9916
0.9916 0.6953 0.6953 0.8218 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.26999837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42266292
PAW double counting = 5751.73245909 -5690.31322174
entropy T*S EENTRO = 0.02413105
eigenvalues EBANDS = -559.81257748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32854906 eV
energy without entropy = -90.35268011 energy(sigma->0) = -90.33659275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.7370672E-04 (-0.3722202E-05)
number of electron 49.9999866 magnetization
augmentation part 2.0536682 magnetization
Broyden mixing:
rms(total) = 0.43156E-03 rms(broyden)= 0.42970E-03
rms(prec ) = 0.57474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8476
7.4057 4.2821 2.6000 2.6000 2.0411 1.0882 1.0882 1.3273 1.0930 1.0930
0.9532 0.9532 0.6954 0.6954 0.8232 0.8232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.26026062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42222503
PAW double counting = 5750.74873533 -5689.32959833
entropy T*S EENTRO = 0.02412943
eigenvalues EBANDS = -559.82184909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32862277 eV
energy without entropy = -90.35275220 energy(sigma->0) = -90.33666591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3179932E-04 (-0.3635614E-06)
number of electron 49.9999866 magnetization
augmentation part 2.0537009 magnetization
Broyden mixing:
rms(total) = 0.21632E-03 rms(broyden)= 0.21602E-03
rms(prec ) = 0.29055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
7.6872 4.5947 2.6915 2.4875 2.0450 1.5727 1.0771 1.0771 1.0873 1.0873
0.9871 0.9871 0.6953 0.6953 0.9186 0.9186 0.7692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.25309964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42193053
PAW double counting = 5750.33438141 -5688.91522339
entropy T*S EENTRO = 0.02413512
eigenvalues EBANDS = -559.82877408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32865457 eV
energy without entropy = -90.35278969 energy(sigma->0) = -90.33669961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7174443E-05 (-0.2051768E-06)
number of electron 49.9999866 magnetization
augmentation part 2.0537009 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 885.25284429
-Hartree energ DENC = -2858.24776698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42161802
PAW double counting = 5750.09301454 -5688.67377850
entropy T*S EENTRO = 0.02413540
eigenvalues EBANDS = -559.83387971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32866174 eV
energy without entropy = -90.35279715 energy(sigma->0) = -90.33670688
--------------------------------------------------------------------------------------------------------
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 -79.6495 2 -79.5907 3 -79.6293 4 -79.5848 5 -93.0651
6 -93.0901 7 -92.9404 8 -92.6477 9 -39.6187 10 -39.5955
11 -39.5580 12 -39.5414 13 -39.4938 14 -39.4754 15 -39.5437
16 -39.5745 17 -39.5935 18 -43.9971
E-fermi : -5.6884 XC(G=0): -2.6709 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2045 2.00000
2 -23.9478 2.00000
3 -23.5991 2.00000
4 -23.2933 2.00000
5 -14.1237 2.00000
6 -13.3938 2.00000
7 -12.4942 2.00000
8 -11.5040 2.00000
9 -10.4206 2.00000
10 -9.8556 2.00000
11 -9.3899 2.00000
12 -9.2890 2.00000
13 -8.7645 2.00000
14 -8.6424 2.00000
15 -8.4643 2.00000
16 -8.0257 2.00000
17 -7.8432 2.00000
18 -7.3463 2.00000
19 -7.1978 2.00000
20 -7.1243 2.00000
21 -6.7000 2.00000
22 -6.3613 2.00002
23 -6.2046 2.00160
24 -5.8724 2.02941
25 -5.8431 1.96608
26 -0.0918 0.00000
27 0.1603 0.00000
28 0.4958 0.00000
29 0.6356 0.00000
30 0.9708 0.00000
31 1.1831 0.00000
32 1.3933 0.00000
33 1.5016 0.00000
34 1.6051 0.00000
35 1.7548 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2050 2.00000
2 -23.9483 2.00000
3 -23.5995 2.00000
4 -23.2938 2.00000
5 -14.1239 2.00000
6 -13.3942 2.00000
7 -12.4945 2.00000
8 -11.5049 2.00000
9 -10.4190 2.00000
10 -9.8568 2.00000
11 -9.3895 2.00000
12 -9.2927 2.00000
13 -8.7646 2.00000
14 -8.6401 2.00000
15 -8.4652 2.00000
16 -8.0270 2.00000
17 -7.8441 2.00000
18 -7.3459 2.00000
19 -7.1975 2.00000
20 -7.1261 2.00000
21 -6.7018 2.00000
22 -6.3634 2.00002
23 -6.2052 2.00158
24 -5.8685 2.02296
25 -5.8500 1.98418
26 0.1081 0.00000
27 0.2149 0.00000
28 0.4634 0.00000
29 0.5707 0.00000
30 0.9031 0.00000
31 1.0264 0.00000
32 1.3841 0.00000
33 1.4504 0.00000
34 1.6037 0.00000
35 1.6531 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2051 2.00000
2 -23.9481 2.00000
3 -23.5995 2.00000
4 -23.2940 2.00000
5 -14.1234 2.00000
6 -13.3942 2.00000
7 -12.4959 2.00000
8 -11.5045 2.00000
9 -10.4157 2.00000
10 -9.8582 2.00000
11 -9.3960 2.00000
12 -9.2897 2.00000
13 -8.7635 2.00000
14 -8.6369 2.00000
15 -8.4662 2.00000
16 -8.0274 2.00000
17 -7.8483 2.00000
18 -7.3429 2.00000
19 -7.2019 2.00000
20 -7.1238 2.00000
21 -6.7001 2.00000
22 -6.3606 2.00002
23 -6.2078 2.00148
24 -5.8730 2.03036
25 -5.8408 1.95957
26 -0.0174 0.00000
27 0.2520 0.00000
28 0.4881 0.00000
29 0.6832 0.00000
30 0.8539 0.00000
31 1.0169 0.00000
32 1.1592 0.00000
33 1.5498 0.00000
34 1.6960 0.00000
35 1.7620 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2051 2.00000
2 -23.9482 2.00000
3 -23.5995 2.00000
4 -23.2938 2.00000
5 -14.1239 2.00000
6 -13.3940 2.00000
7 -12.4946 2.00000
8 -11.5046 2.00000
9 -10.4206 2.00000
10 -9.8562 2.00000
11 -9.3903 2.00000
12 -9.2896 2.00000
13 -8.7648 2.00000
14 -8.6426 2.00000
15 -8.4649 2.00000
16 -8.0269 2.00000
17 -7.8438 2.00000
18 -7.3468 2.00000
19 -7.1979 2.00000
20 -7.1256 2.00000
21 -6.7006 2.00000
22 -6.3618 2.00002
23 -6.2056 2.00156
24 -5.8722 2.02919
25 -5.8449 1.97111
26 -0.0399 0.00000
27 0.1876 0.00000
28 0.5603 0.00000
29 0.6823 0.00000
30 0.7296 0.00000
31 1.2110 0.00000
32 1.3555 0.00000
33 1.4630 0.00000
34 1.6213 0.00000
35 1.6722 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2050 2.00000
2 -23.9482 2.00000
3 -23.5995 2.00000
4 -23.2940 2.00000
5 -14.1234 2.00000
6 -13.3943 2.00000
7 -12.4957 2.00000
8 -11.5049 2.00000
9 -10.4138 2.00000
10 -9.8589 2.00000
11 -9.3951 2.00000
12 -9.2930 2.00000
13 -8.7631 2.00000
14 -8.6341 2.00000
15 -8.4665 2.00000
16 -8.0282 2.00000
17 -7.8486 2.00000
18 -7.3418 2.00000
19 -7.2010 2.00000
20 -7.1250 2.00000
21 -6.7009 2.00000
22 -6.3622 2.00002
23 -6.2078 2.00148
24 -5.8684 2.02292
25 -5.8465 1.97535
26 0.1753 0.00000
27 0.3031 0.00000
28 0.5026 0.00000
29 0.5880 0.00000
30 0.8366 0.00000
31 0.9909 0.00000
32 1.2233 0.00000
33 1.3876 0.00000
34 1.4361 0.00000
35 1.6923 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2049 2.00000
2 -23.9481 2.00000
3 -23.5995 2.00000
4 -23.2939 2.00000
5 -14.1234 2.00000
6 -13.3941 2.00000
7 -12.4959 2.00000
8 -11.5045 2.00000
9 -10.4154 2.00000
10 -9.8585 2.00000
11 -9.3959 2.00000
12 -9.2898 2.00000
13 -8.7633 2.00000
14 -8.6365 2.00000
15 -8.4662 2.00000
16 -8.0279 2.00000
17 -7.8482 2.00000
18 -7.3428 2.00000
19 -7.2014 2.00000
20 -7.1242 2.00000
21 -6.6998 2.00000
22 -6.3603 2.00002
23 -6.2083 2.00147
24 -5.8720 2.02888
25 -5.8418 1.96233
26 0.0027 0.00000
27 0.3081 0.00000
28 0.5086 0.00000
29 0.6867 0.00000
30 0.8657 0.00000
31 0.9501 0.00000
32 1.2922 0.00000
33 1.4246 0.00000
34 1.5457 0.00000
35 1.6326 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2051 2.00000
2 -23.9482 2.00000
3 -23.5994 2.00000
4 -23.2939 2.00000
5 -14.1239 2.00000
6 -13.3941 2.00000
7 -12.4946 2.00000
8 -11.5048 2.00000
9 -10.4186 2.00000
10 -9.8570 2.00000
11 -9.3895 2.00000
12 -9.2930 2.00000
13 -8.7644 2.00000
14 -8.6399 2.00000
15 -8.4652 2.00000
16 -8.0277 2.00000
17 -7.8439 2.00000
18 -7.3455 2.00000
19 -7.1970 2.00000
20 -7.1265 2.00000
21 -6.7016 2.00000
22 -6.3632 2.00002
23 -6.2056 2.00156
24 -5.8672 2.02071
25 -5.8513 1.98736
26 0.1022 0.00000
27 0.2471 0.00000
28 0.5609 0.00000
29 0.6642 0.00000
30 0.9221 0.00000
31 0.9685 0.00000
32 1.2411 0.00000
33 1.3460 0.00000
34 1.5422 0.00000
35 1.6500 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2045 2.00000
2 -23.9479 2.00000
3 -23.5991 2.00000
4 -23.2935 2.00000
5 -14.1233 2.00000
6 -13.3940 2.00000
7 -12.4955 2.00000
8 -11.5045 2.00000
9 -10.4133 2.00000
10 -9.8589 2.00000
11 -9.3948 2.00000
12 -9.2928 2.00000
13 -8.7624 2.00000
14 -8.6336 2.00000
15 -8.4661 2.00000
16 -8.0285 2.00000
17 -7.8481 2.00000
18 -7.3410 2.00000
19 -7.2000 2.00000
20 -7.1247 2.00000
21 -6.7001 2.00000
22 -6.3613 2.00002
23 -6.2079 2.00148
24 -5.8668 2.02003
25 -5.8472 1.97718
26 0.1599 0.00000
27 0.3459 0.00000
28 0.5625 0.00000
29 0.6056 0.00000
30 0.9002 0.00000
31 1.0591 0.00000
32 1.1378 0.00000
33 1.3289 0.00000
34 1.5295 0.00000
35 1.5788 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
13.677 -16.757 -0.027 -0.017 0.004 0.034 0.021 -0.005
-16.757 20.562 0.034 0.021 -0.005 -0.043 -0.027 0.007
-0.027 0.034 -10.241 0.021 -0.054 12.649 -0.027 0.073
-0.017 0.021 0.021 -10.235 0.058 -0.027 12.640 -0.077
0.004 -0.005 -0.054 0.058 -10.338 0.073 -0.077 12.778
0.034 -0.043 12.649 -0.027 0.073 -15.541 0.037 -0.098
0.021 -0.027 -0.027 12.640 -0.077 0.037 -15.529 0.104
-0.005 0.007 0.073 -0.077 12.778 -0.098 0.104 -15.715
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.094 0.057 -0.016 0.038 0.023 -0.006
0.584 0.140 0.087 0.053 -0.013 0.017 0.010 -0.003
0.094 0.087 2.284 -0.046 0.111 0.287 -0.029 0.075
0.057 0.053 -0.046 2.288 -0.115 -0.029 0.281 -0.079
-0.016 -0.013 0.111 -0.115 2.481 0.075 -0.079 0.418
0.038 0.017 0.287 -0.029 0.075 0.041 -0.008 0.021
0.023 0.010 -0.029 0.281 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.418 0.021 -0.022 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 278.90989 985.02248 -378.68155 -51.73165 -150.43765 -547.67549
Hartree 1020.58717 1382.28750 455.37941 -25.96003 -98.71522 -396.97987
E(xc) -204.35475 -203.36917 -204.48057 -0.13109 -0.13248 -0.32194
Local -1888.47961 -2908.87422 -671.33613 67.66170 243.13840 933.24929
n-local 15.98489 15.88684 15.94859 -0.40029 -0.11485 0.64495
augment 7.96516 6.01262 8.17715 0.69066 0.26989 0.32774
Kinetic 758.56382 712.60733 764.39590 9.96316 5.71596 10.51335
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2903687 -2.8935659 -3.0641438 0.0924639 -0.2759618 -0.2419694
in kB -5.2717541 -4.6360057 -4.9093018 0.1481436 -0.4421398 -0.3876780
external PRESSURE = -4.9390205 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.156E+03 0.607E+02 0.487E+02 -.167E+03 -.675E+02 -.164E+01 0.110E+02 0.672E+01 0.675E-03 -.669E-03 -.315E-03
-.488E+02 -.637E+02 0.660E+02 0.350E+02 0.628E+02 -.650E+02 0.138E+02 0.761E+00 -.102E+01 0.629E-03 -.914E-03 0.370E-04
0.648E+02 0.832E+02 -.163E+03 -.637E+02 -.913E+02 0.179E+03 -.116E+01 0.798E+01 -.161E+02 0.329E-03 -.137E-02 -.368E-03
0.729E+02 -.112E+03 0.904E+02 -.534E+02 0.915E+02 -.116E+03 -.194E+02 0.201E+02 0.257E+02 0.346E-03 -.235E-03 0.914E-05
0.852E+02 0.154E+03 0.792E+01 -.872E+02 -.157E+03 -.830E+01 0.201E+01 0.321E+01 0.402E+00 0.356E-03 -.530E-03 -.206E-03
-.156E+03 0.691E+02 0.407E+02 0.160E+03 -.701E+02 -.412E+02 -.355E+01 0.113E+01 0.391E+00 0.300E-03 -.363E-03 -.892E-04
0.639E+02 -.738E+02 -.153E+03 -.651E+02 0.760E+02 0.155E+03 0.104E+01 -.218E+01 -.221E+01 0.126E-03 -.570E-03 0.250E-03
-.487E+02 -.142E+03 0.467E+02 0.493E+02 0.146E+03 -.472E+02 -.687E+00 -.348E+01 0.558E+00 0.139E-03 0.487E-04 -.112E-03
0.197E+01 0.452E+02 -.244E+02 -.156E+01 -.480E+02 0.261E+02 -.411E+00 0.270E+01 -.171E+01 0.539E-04 -.172E-04 -.705E-04
0.390E+02 0.211E+02 0.314E+02 -.412E+02 -.214E+02 -.336E+02 0.229E+01 0.307E+00 0.217E+01 0.946E-04 -.752E-04 0.122E-04
-.267E+02 0.226E+02 0.411E+02 0.277E+02 -.237E+02 -.437E+02 -.105E+01 0.122E+01 0.268E+01 -.837E-05 -.931E-04 0.116E-03
-.420E+02 0.977E+01 -.272E+02 0.441E+02 -.994E+01 0.293E+02 -.214E+01 0.140E+00 -.223E+01 -.693E-04 -.724E-04 -.134E-03
0.423E+02 -.771E+01 -.296E+02 -.452E+02 0.780E+01 0.309E+02 0.288E+01 -.138E+00 -.121E+01 -.144E-03 -.673E-04 0.599E-04
-.197E+02 -.238E+02 -.423E+02 0.218E+02 0.250E+02 0.443E+02 -.213E+01 -.119E+01 -.200E+01 0.128E-03 0.525E-04 0.827E-04
0.172E+02 -.343E+02 0.322E+01 -.197E+02 0.358E+02 -.253E+01 0.263E+01 -.147E+01 -.729E+00 0.128E-03 0.147E-03 -.392E-04
-.136E+02 -.181E+02 0.397E+02 0.143E+02 0.186E+02 -.426E+02 -.726E+00 -.525E+00 0.295E+01 0.153E-04 0.914E-04 0.351E-04
-.318E+02 -.248E+02 -.156E+02 0.341E+02 0.259E+02 0.174E+02 -.230E+01 -.106E+01 -.174E+01 -.989E-04 0.285E-04 -.835E-04
0.540E+02 -.914E+02 0.130E+02 -.579E+02 0.987E+02 -.139E+02 0.394E+01 -.727E+01 0.828E+00 -.185E-03 0.496E-03 -.265E-04
-----------------------------------------------------------------------------------------------
0.661E+01 -.312E+02 -.135E+02 -.497E-13 0.711E-13 -.409E-13 -.661E+01 0.312E+02 0.134E+02 0.281E-02 -.411E-02 -.843E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65631 2.61226 4.91242 0.091599 -0.006160 -0.044519
5.54761 5.04875 4.26011 0.085539 -0.158817 -0.029572
2.86128 3.47717 6.75453 -0.004954 -0.093981 -0.108953
2.44024 5.80710 5.54585 0.052463 0.010719 -0.035554
3.25074 2.29355 5.68509 -0.001602 0.120384 0.023280
5.97061 3.48115 4.47283 0.074609 0.075061 -0.016114
2.43666 5.03582 7.00876 -0.123239 0.043611 0.125716
5.78864 6.65300 4.00326 -0.102272 0.109610 -0.008788
3.43381 1.04971 6.46556 -0.002406 -0.111557 0.067557
2.17453 2.14625 4.66768 -0.005738 0.021525 -0.011281
6.47881 2.90099 3.19017 -0.053135 0.084615 0.118114
7.00853 3.41013 5.55272 -0.114076 -0.026185 -0.094170
1.06364 5.10580 7.58944 0.016066 -0.049251 0.062236
3.43918 5.60742 7.95019 0.009571 0.048590 -0.013476
4.52955 7.38052 4.34808 0.108961 -0.018258 -0.040954
6.14054 6.90210 2.57272 -0.022545 -0.034380 -0.000478
6.90799 7.16014 4.85186 0.010259 -0.024563 0.041846
1.97220 6.65333 5.47931 -0.019101 0.009035 -0.034888
-----------------------------------------------------------------------------------
total drift: 0.001611 0.001786 -0.010674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3286617439 eV
energy without entropy= -90.3527971472 energy(sigma->0) = -90.33670688
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.986 0.004 4.223
2 1.231 2.982 0.004 4.217
3 1.234 2.980 0.005 4.219
4 1.244 2.949 0.010 4.204
5 0.670 0.958 0.311 1.939
6 0.666 0.952 0.311 1.929
7 0.674 0.964 0.305 1.942
8 0.685 0.977 0.206 1.868
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.16 26.07
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): 161.034
User time (sec): 160.170
System time (sec): 0.864
Elapsed time (sec): 161.379
Maximum memory used (kb): 895072.
Average memory used (kb): N/A
Minor page faults: 177540
Major page faults: 0
Voluntary context switches: 4026