iterations/neb0_image04_iter5_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:41:01
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 0.470 0.233 0.481- 6 1.62 5 1.64
2 0.562 0.465 0.378- 8 1.66 6 1.68
3 0.332 0.364 0.663- 5 1.59 7 1.72
4 0.314 0.642 0.587- 18 1.12 7 1.83
5 0.331 0.236 0.569- 9 1.48 10 1.48 3 1.59 1 1.64
6 0.603 0.314 0.438- 11 1.48 12 1.48 1 1.62 2 1.68
7 0.273 0.517 0.714- 14 1.44 13 1.46 3 1.72 4 1.83
8 0.516 0.623 0.401- 17 1.46 16 1.48 2 1.66
9 0.327 0.118 0.657- 5 1.48
10 0.215 0.241 0.476- 5 1.48
11 0.669 0.240 0.328- 6 1.48
12 0.693 0.332 0.555- 6 1.48
13 0.128 0.504 0.715- 7 1.46
14 0.344 0.547 0.835- 7 1.44
15 0.363 0.767 0.365-
16 0.569 0.696 0.283- 8 1.48
17 0.580 0.680 0.520- 8 1.46
18 0.323 0.752 0.565- 4 1.12
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)
0.469532430 0.232999170 0.481257040
0.561937790 0.465263400 0.378143880
0.332308920 0.364325590 0.662866410
0.314449030 0.642133560 0.586841520
0.330712500 0.236487360 0.568652620
0.603073330 0.313549580 0.438232390
0.272719790 0.516992960 0.713583220
0.515820980 0.623359860 0.401359300
0.327428010 0.118346180 0.657465050
0.215454030 0.241108820 0.475989970
0.668658820 0.239576950 0.328134010
0.692687730 0.332433150 0.554937120
0.127510330 0.503985650 0.714925540
0.343644920 0.546994790 0.835315550
0.362530840 0.767284150 0.365137040
0.568971740 0.695586710 0.282995350
0.579720490 0.680196230 0.520023400
0.322924470 0.751893850 0.565198580
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)
0.46953243 0.23299917 0.48125704
0.56193779 0.46526340 0.37814388
0.33230892 0.36432559 0.66286641
0.31444903 0.64213356 0.58684152
0.33071250 0.23648736 0.56865262
0.60307333 0.31354958 0.43823239
0.27271979 0.51699296 0.71358322
0.51582098 0.62335986 0.40135930
0.32742801 0.11834618 0.65746505
0.21545403 0.24110882 0.47598997
0.66865882 0.23957695 0.32813401
0.69268773 0.33243315 0.55493712
0.12751033 0.50398565 0.71492554
0.34364492 0.54699479 0.83531555
0.36253084 0.76728415 0.36513704
0.56897174 0.69558671 0.28299535
0.57972049 0.68019623 0.52002340
0.32292447 0.75189385 0.56519858
position of ions in cartesian coordinates (Angst):
4.69532430 2.32999170 4.81257040
5.61937790 4.65263400 3.78143880
3.32308920 3.64325590 6.62866410
3.14449030 6.42133560 5.86841520
3.30712500 2.36487360 5.68652620
6.03073330 3.13549580 4.38232390
2.72719790 5.16992960 7.13583220
5.15820980 6.23359860 4.01359300
3.27428010 1.18346180 6.57465050
2.15454030 2.41108820 4.75989970
6.68658820 2.39576950 3.28134010
6.92687730 3.32433150 5.54937120
1.27510330 5.03985650 7.14925540
3.43644920 5.46994790 8.35315550
3.62530840 7.67284150 3.65137040
5.68971740 6.95586710 2.82995350
5.79720490 6.80196230 5.20023400
3.22924470 7.51893850 5.65198580
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3610906E+03 (-0.1420921E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2684.71095083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08197723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.03002868
eigenvalues EBANDS = -260.98480347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.09055770 eV
energy without entropy = 361.12058639 energy(sigma->0) = 361.10056726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3549181E+03 (-0.3423365E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2684.71095083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08197723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00360031
eigenvalues EBANDS = -615.93649923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.17249094 eV
energy without entropy = 6.16889063 energy(sigma->0) = 6.17129084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9818014E+02 (-0.9769238E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2684.71095083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08197723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01302747
eigenvalues EBANDS = -714.12606715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00764982 eV
energy without entropy = -92.02067729 energy(sigma->0) = -92.01199231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4414870E+01 (-0.4398749E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2684.71095083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08197723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159682
eigenvalues EBANDS = -718.53950633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.42251965 eV
energy without entropy = -96.43411647 energy(sigma->0) = -96.42638526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9340226E-01 (-0.9336325E-01)
number of electron 49.9999963 magnetization
augmentation part 2.6470134 magnetization
Broyden mixing:
rms(total) = 0.21611E+01 rms(broyden)= 0.21599E+01
rms(prec ) = 0.26811E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2684.71095083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.08197723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -718.63290817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.51592191 eV
energy without entropy = -96.52751831 energy(sigma->0) = -96.51978738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8412168E+01 (-0.3129548E+01)
number of electron 49.9999968 magnetization
augmentation part 2.0424325 magnetization
Broyden mixing:
rms(total) = 0.11257E+01 rms(broyden)= 0.11252E+01
rms(prec ) = 0.12601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1074
1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2784.14014966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.60241983
PAW double counting = 2987.51606165 -2925.82447588
entropy T*S EENTRO = 0.01160028
eigenvalues EBANDS = -615.91390633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.10375344 eV
energy without entropy = -88.11535373 energy(sigma->0) = -88.10762020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7962428E+00 (-0.1613911E+00)
number of electron 49.9999967 magnetization
augmentation part 1.9846972 magnetization
Broyden mixing:
rms(total) = 0.48427E+00 rms(broyden)= 0.48421E+00
rms(prec ) = 0.59273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
1.0517 1.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2802.21797753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18851063
PAW double counting = 4344.70363251 -4283.03127119
entropy T*S EENTRO = 0.01160140
eigenvalues EBANDS = -598.60670315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.30751066 eV
energy without entropy = -87.31911206 energy(sigma->0) = -87.31137779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762860E+00 (-0.7243244E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0025524 magnetization
Broyden mixing:
rms(total) = 0.16676E+00 rms(broyden)= 0.16674E+00
rms(prec ) = 0.22630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
2.1339 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2818.04537261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.47714079
PAW double counting = 5051.42402103 -4989.76453489
entropy T*S EENTRO = 0.01160138
eigenvalues EBANDS = -583.67877708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.93122470 eV
energy without entropy = -86.94282609 energy(sigma->0) = -86.93509183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7519983E-01 (-0.1377121E-01)
number of electron 49.9999966 magnetization
augmentation part 1.9989240 magnetization
Broyden mixing:
rms(total) = 0.50366E-01 rms(broyden)= 0.50338E-01
rms(prec ) = 0.91036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.2958 1.0396 1.0396 1.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2833.00303196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.39798975
PAW double counting = 5274.44023990 -5212.83970611
entropy T*S EENTRO = 0.01160227
eigenvalues EBANDS = -569.50781539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.85602487 eV
energy without entropy = -86.86762714 energy(sigma->0) = -86.85989229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8072654E-02 (-0.3027201E-02)
number of electron 49.9999966 magnetization
augmentation part 1.9945390 magnetization
Broyden mixing:
rms(total) = 0.28616E-01 rms(broyden)= 0.28607E-01
rms(prec ) = 0.57614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
2.2567 1.8964 1.0441 1.0441 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2839.11300740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.66041063
PAW double counting = 5296.20150990 -5234.60623626
entropy T*S EENTRO = 0.01160300
eigenvalues EBANDS = -563.64692875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.84795222 eV
energy without entropy = -86.85955521 energy(sigma->0) = -86.85181988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1153641E-02 (-0.7145303E-03)
number of electron 49.9999966 magnetization
augmentation part 1.9946780 magnetization
Broyden mixing:
rms(total) = 0.15524E-01 rms(broyden)= 0.15519E-01
rms(prec ) = 0.39245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
2.4672 2.1822 0.9636 0.9636 1.0521 1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2841.34537944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.70250953
PAW double counting = 5272.27441404 -5210.66667856
entropy T*S EENTRO = 0.01160311
eigenvalues EBANDS = -561.47027120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.84910586 eV
energy without entropy = -86.86070897 energy(sigma->0) = -86.85297356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.2827658E-02 (-0.3479780E-03)
number of electron 49.9999966 magnetization
augmentation part 1.9958575 magnetization
Broyden mixing:
rms(total) = 0.10265E-01 rms(broyden)= 0.10261E-01
rms(prec ) = 0.25682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.6639 2.6639 1.2787 1.0399 1.0399 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2843.78231637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.76036283
PAW double counting = 5256.35418941 -5194.73335997
entropy T*S EENTRO = 0.01160316
eigenvalues EBANDS = -559.10710926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.85193351 eV
energy without entropy = -86.86353668 energy(sigma->0) = -86.85580124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4721439E-02 (-0.1821982E-03)
number of electron 49.9999966 magnetization
augmentation part 1.9972907 magnetization
Broyden mixing:
rms(total) = 0.81751E-02 rms(broyden)= 0.81734E-02
rms(prec ) = 0.14899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6664
3.6248 2.5283 2.1122 0.9418 1.0427 1.0427 1.0195 1.0195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2845.77378324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77747450
PAW double counting = 5238.75152087 -5177.11700182
entropy T*S EENTRO = 0.01160324
eigenvalues EBANDS = -557.15116518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.85665495 eV
energy without entropy = -86.86825819 energy(sigma->0) = -86.86052270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3220252E-02 (-0.1397721E-03)
number of electron 49.9999966 magnetization
augmentation part 1.9949373 magnetization
Broyden mixing:
rms(total) = 0.40058E-02 rms(broyden)= 0.40018E-02
rms(prec ) = 0.75683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7096
4.4055 2.5651 2.2017 1.0414 1.0414 1.2407 1.0050 1.0050 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.23197496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81825793
PAW double counting = 5252.21876074 -5190.58776383
entropy T*S EENTRO = 0.01160337
eigenvalues EBANDS = -555.73345512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.85987521 eV
energy without entropy = -86.87147857 energy(sigma->0) = -86.86374299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2211347E-02 (-0.3255855E-04)
number of electron 49.9999966 magnetization
augmentation part 1.9952147 magnetization
Broyden mixing:
rms(total) = 0.26588E-02 rms(broyden)= 0.26577E-02
rms(prec ) = 0.45528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7610
5.0731 2.5439 2.3225 1.5873 1.0310 1.0310 1.0277 1.0277 0.9213 1.0438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.37651223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80786977
PAW double counting = 5249.47509692 -5187.84289985
entropy T*S EENTRO = 0.01160336
eigenvalues EBANDS = -555.58194119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86208655 eV
energy without entropy = -86.87368991 energy(sigma->0) = -86.86595434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1280510E-02 (-0.1292233E-04)
number of electron 49.9999966 magnetization
augmentation part 1.9957050 magnetization
Broyden mixing:
rms(total) = 0.16255E-02 rms(broyden)= 0.16249E-02
rms(prec ) = 0.27789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
6.0008 2.7966 2.3401 1.8255 1.0765 1.0765 1.1296 1.1296 0.9172 0.9801
0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.42900640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80268259
PAW double counting = 5248.04112770 -5186.40842241
entropy T*S EENTRO = 0.01160337
eigenvalues EBANDS = -555.52604859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86336706 eV
energy without entropy = -86.87497043 energy(sigma->0) = -86.86723485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.6312197E-03 (-0.8317848E-05)
number of electron 49.9999966 magnetization
augmentation part 1.9955833 magnetization
Broyden mixing:
rms(total) = 0.12445E-02 rms(broyden)= 0.12438E-02
rms(prec ) = 0.19368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
6.5317 2.7213 2.7213 2.0972 1.0415 1.0415 1.2211 0.9195 0.9939 0.9939
1.1321 1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.45206837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.80122593
PAW double counting = 5248.14557273 -5186.51300325
entropy T*S EENTRO = 0.01160337
eigenvalues EBANDS = -555.50202537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86399828 eV
energy without entropy = -86.87560165 energy(sigma->0) = -86.86786607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3969125E-03 (-0.6792499E-05)
number of electron 49.9999966 magnetization
augmentation part 1.9956566 magnetization
Broyden mixing:
rms(total) = 0.10878E-02 rms(broyden)= 0.10871E-02
rms(prec ) = 0.14921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8989
7.0578 3.3605 2.4815 2.2790 1.5081 0.9119 0.9119 1.0218 1.0218 1.0494
1.0494 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.41245579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79881613
PAW double counting = 5247.66506747 -5186.03197666
entropy T*S EENTRO = 0.01160335
eigenvalues EBANDS = -555.54014636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86439519 eV
energy without entropy = -86.87599854 energy(sigma->0) = -86.86826298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9908169E-04 (-0.1656463E-05)
number of electron 49.9999966 magnetization
augmentation part 1.9957142 magnetization
Broyden mixing:
rms(total) = 0.60882E-03 rms(broyden)= 0.60862E-03
rms(prec ) = 0.84267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9711
7.3463 3.9560 2.5619 2.3924 1.9673 1.2104 0.9331 0.9331 1.0265 1.0265
1.0650 1.0650 1.0560 1.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.41418912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79863623
PAW double counting = 5247.77972728 -5186.14677956
entropy T*S EENTRO = 0.01160336
eigenvalues EBANDS = -555.53818913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86449428 eV
energy without entropy = -86.87609763 energy(sigma->0) = -86.86836206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.1029464E-03 (-0.3306611E-05)
number of electron 49.9999966 magnetization
augmentation part 1.9955699 magnetization
Broyden mixing:
rms(total) = 0.65784E-03 rms(broyden)= 0.65725E-03
rms(prec ) = 0.84651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
7.3638 4.1229 2.6057 2.3798 1.9878 1.3414 1.0357 1.0357 1.0459 1.0459
1.0261 1.0261 0.9391 0.9391 0.7205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.42734840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79979738
PAW double counting = 5248.53009935 -5186.89758541
entropy T*S EENTRO = 0.01160337
eigenvalues EBANDS = -555.52586018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86459722 eV
energy without entropy = -86.87620059 energy(sigma->0) = -86.86846501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1051360E-04 (-0.2960977E-06)
number of electron 49.9999966 magnetization
augmentation part 1.9955785 magnetization
Broyden mixing:
rms(total) = 0.30468E-03 rms(broyden)= 0.30463E-03
rms(prec ) = 0.39987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9538
7.7123 4.3976 2.6672 2.3691 2.1033 1.6511 1.1057 1.1057 1.0621 1.0621
1.0925 1.0925 1.0143 1.0143 0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.42225847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79948618
PAW double counting = 5248.35600858 -5186.72341189
entropy T*S EENTRO = 0.01160337
eigenvalues EBANDS = -555.53073217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86460774 eV
energy without entropy = -86.87621110 energy(sigma->0) = -86.86847552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 394
total energy-change (2. order) :-0.1624900E-04 (-0.5661102E-06)
number of electron 49.9999966 magnetization
augmentation part 1.9956035 magnetization
Broyden mixing:
rms(total) = 0.16532E-03 rms(broyden)= 0.16495E-03
rms(prec ) = 0.21349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9472
7.8112 4.7557 2.7131 2.7131 1.9299 1.9299 1.0828 1.0828 1.0558 1.0558
1.1252 1.1252 1.0078 1.0078 0.9691 0.8682 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.41724054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79921152
PAW double counting = 5248.19157693 -5186.55896676
entropy T*S EENTRO = 0.01160336
eigenvalues EBANDS = -555.53550517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86462398 eV
energy without entropy = -86.87622735 energy(sigma->0) = -86.86849177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3453516E-05 (-0.8765469E-07)
number of electron 49.9999966 magnetization
augmentation part 1.9956035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 875.00954547
-Hartree energ DENC = -2847.41835332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79924079
PAW double counting = 5248.11188973 -5186.47928162
entropy T*S EENTRO = 0.01160337
eigenvalues EBANDS = -555.53442305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.86462744 eV
energy without entropy = -86.87623080 energy(sigma->0) = -86.86849523
--------------------------------------------------------------------------------------------------------
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 -79.7760 2 -79.8321 3 -79.9164 4 -79.2251 5 -93.0739
6 -93.2423 7 -93.7852 8 -93.2350 9 -39.6940 10 -39.7136
11 -39.8139 12 -39.7952 13 -40.3675 14 -40.4924 15 -38.2520
16 -39.0941 17 -39.8274 18 -42.4873
E-fermi : -4.4312 XC(G=0): -2.6866 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3019 2.00000
2 -23.8041 2.00000
3 -23.4468 2.00000
4 -22.4358 2.00000
5 -14.2069 2.00000
6 -13.4315 2.00000
7 -12.4652 2.00000
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10 -9.9916 2.00000
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12 -9.3833 2.00000
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14 -8.7494 2.00000
15 -8.5650 2.00000
16 -8.0434 2.00000
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18 -7.4356 2.00000
19 -7.1480 2.00000
20 -6.8460 2.00000
21 -6.6901 2.00000
22 -6.3188 2.00000
23 -6.1238 2.00000
24 -5.7980 2.00000
25 -4.5962 1.99242
26 -1.6148 -0.00000
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32 1.1388 0.00000
33 1.2977 0.00000
34 1.4871 0.00000
35 1.5176 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3023 2.00000
2 -23.8046 2.00000
3 -23.4473 2.00000
4 -22.4363 2.00000
5 -14.2072 2.00000
6 -13.4318 2.00000
7 -12.4655 2.00000
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14 -8.7498 2.00000
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19 -7.1504 2.00000
20 -6.8473 2.00000
21 -6.6903 2.00000
22 -6.3176 2.00000
23 -6.1243 2.00000
24 -5.8016 2.00000
25 -4.5972 1.99470
26 -1.6111 -0.00000
27 -0.1982 -0.00000
28 0.2279 -0.00000
29 0.4418 -0.00000
30 0.5729 -0.00000
31 0.6830 -0.00000
32 0.9586 0.00000
33 1.1470 0.00000
34 1.4224 0.00000
35 1.5039 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3024 2.00000
2 -23.8045 2.00000
3 -23.4473 2.00000
4 -22.4363 2.00000
5 -14.2062 2.00000
6 -13.4317 2.00000
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9 -10.4389 2.00000
10 -9.9892 2.00000
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13 -8.9806 2.00000
14 -8.7538 2.00000
15 -8.5676 2.00000
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22 -6.3216 2.00000
23 -6.1206 2.00000
24 -5.7990 2.00000
25 -4.6018 2.00490
26 -1.5983 -0.00000
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28 0.1404 -0.00000
29 0.3884 -0.00000
30 0.5645 -0.00000
31 0.8494 -0.00000
32 1.0938 0.00000
33 1.2260 0.00000
34 1.2874 0.00000
35 1.5721 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3024 2.00000
2 -23.8046 2.00000
3 -23.4472 2.00000
4 -22.4363 2.00000
5 -14.2072 2.00000
6 -13.4317 2.00000
7 -12.4656 2.00000
8 -11.1832 2.00000
9 -10.4476 2.00000
10 -9.9921 2.00000
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24 -5.8005 2.00000
25 -4.5970 1.99436
26 -1.6151 -0.00000
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29 0.4262 -0.00000
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31 0.7842 -0.00000
32 0.9814 0.00000
33 1.1626 0.00000
34 1.3705 0.00000
35 1.4832 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3024 2.00000
2 -23.8045 2.00000
3 -23.4472 2.00000
4 -22.4363 2.00000
5 -14.2062 2.00000
6 -13.4318 2.00000
7 -12.4685 2.00000
8 -11.1849 2.00000
9 -10.4372 2.00000
10 -9.9905 2.00000
11 -9.5550 2.00000
12 -9.3942 2.00000
13 -8.9788 2.00000
14 -8.7539 2.00000
15 -8.5675 2.00000
16 -8.0465 2.00000
17 -7.8113 2.00000
18 -7.4329 2.00000
19 -7.1470 2.00000
20 -6.8435 2.00000
21 -6.6847 2.00000
22 -6.3195 2.00000
23 -6.1205 2.00000
24 -5.8016 2.00000
25 -4.6023 2.00593
26 -1.5960 -0.00000
27 -0.3429 -0.00000
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29 0.5243 -0.00000
30 0.6383 -0.00000
31 0.7922 -0.00000
32 1.0096 0.00000
33 1.1210 0.00000
34 1.3679 0.00000
35 1.4418 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3023 2.00000
2 -23.8045 2.00000
3 -23.4473 2.00000
4 -22.4363 2.00000
5 -14.2063 2.00000
6 -13.4315 2.00000
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19 -7.1440 2.00000
20 -6.8433 2.00000
21 -6.6850 2.00000
22 -6.3209 2.00000
23 -6.1206 2.00000
24 -5.8007 2.00000
25 -4.6022 2.00565
26 -1.5988 -0.00000
27 -0.3579 -0.00000
28 0.2112 -0.00000
29 0.5207 -0.00000
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31 0.8481 -0.00000
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33 1.1639 0.00000
34 1.3612 0.00000
35 1.4233 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3023 2.00000
2 -23.8046 2.00000
3 -23.4473 2.00000
4 -22.4363 2.00000
5 -14.2072 2.00000
6 -13.4318 2.00000
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10 -9.9935 2.00000
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12 -9.3843 2.00000
13 -8.9795 2.00000
14 -8.7504 2.00000
15 -8.5642 2.00000
16 -8.0462 2.00000
17 -7.8107 2.00000
18 -7.4369 2.00000
19 -7.1490 2.00000
20 -6.8478 2.00000
21 -6.6896 2.00000
22 -6.3167 2.00000
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24 -5.8032 2.00000
25 -4.5977 1.99577
26 -1.6111 -0.00000
27 -0.2027 -0.00000
28 0.2556 -0.00000
29 0.5649 -0.00000
30 0.5792 -0.00000
31 0.7979 -0.00000
32 0.9449 0.00000
33 1.1934 0.00000
34 1.2859 0.00000
35 1.4135 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3019 2.00000
2 -23.8042 2.00000
3 -23.4469 2.00000
4 -22.4359 2.00000
5 -14.2061 2.00000
6 -13.4315 2.00000
7 -12.4684 2.00000
8 -11.1844 2.00000
9 -10.4366 2.00000
10 -9.9903 2.00000
11 -9.5554 2.00000
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13 -8.9775 2.00000
14 -8.7541 2.00000
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20 -6.8435 2.00000
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24 -5.8027 2.00000
25 -4.6025 2.00627
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31 0.8836 -0.00000
32 1.0961 0.00000
33 1.1796 0.00000
34 1.2900 0.00000
35 1.3751 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
13.693 -16.779 -0.041 -0.020 -0.001 0.052 0.025 0.002
-16.779 20.589 0.053 0.025 0.002 -0.066 -0.032 -0.002
-0.041 0.053 -10.261 0.012 -0.038 12.676 -0.017 0.051
-0.020 0.025 0.012 -10.265 0.062 -0.017 12.682 -0.083
-0.001 0.002 -0.038 0.062 -10.368 0.051 -0.083 12.819
0.052 -0.066 12.676 -0.017 0.051 -15.580 0.022 -0.068
0.025 -0.032 -0.017 12.682 -0.083 0.022 -15.588 0.111
0.002 -0.002 0.051 -0.083 12.819 -0.068 0.111 -15.772
total augmentation occupancy for first ion, spin component: 1
3.037 0.587 0.150 0.068 0.007 0.060 0.028 0.002
0.587 0.144 0.133 0.064 0.003 0.027 0.013 0.001
0.150 0.133 2.276 -0.022 0.076 0.279 -0.016 0.051
0.068 0.064 -0.022 2.305 -0.128 -0.016 0.290 -0.085
0.007 0.003 0.076 -0.128 2.491 0.051 -0.085 0.425
0.060 0.027 0.279 -0.016 0.051 0.039 -0.005 0.014
0.028 0.013 -0.016 0.290 -0.085 -0.005 0.042 -0.024
0.002 0.001 0.051 -0.085 0.425 0.014 -0.024 0.080
------------------------ 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 -59.09481 1119.41080 -185.30853 -87.06698 -32.34582 -625.11336
Hartree 701.64418 1522.81786 622.95880 -57.54421 -32.35439 -445.22910
E(xc) -202.47337 -201.29211 -202.62039 -0.22262 -0.27235 -0.56546
Local -1229.00527 -3186.33792 -1031.18811 143.46454 64.31861 1055.63345
n-local 15.55008 16.94954 18.44319 0.70645 2.26319 2.29711
augment 7.77943 5.48025 7.72412 0.22403 0.02819 0.48009
Kinetic 754.10117 699.07405 759.32200 4.67163 3.61800 12.85680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9655315 -16.3644799 -3.1358692 4.2328480 5.2554353 0.3595419
in kB -6.3534847 -26.2187988 -5.0242185 6.7817731 8.4201393 0.5760499
external PRESSURE = -12.5321673 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
-----------------------------------------------------------------------------------------------
-.285E+02 0.179E+03 0.636E+02 0.279E+02 -.196E+03 -.718E+02 0.262E+00 0.165E+02 0.821E+01 0.177E-03 -.211E-03 0.201E-04
-.814E+02 -.435E+02 0.140E+03 0.855E+02 0.413E+02 -.157E+03 -.487E+01 0.219E+01 0.172E+02 0.293E-03 0.154E-03 -.425E-03
0.378E+02 0.315E+02 -.148E+03 -.274E+02 -.297E+02 0.162E+03 -.110E+02 0.166E+01 -.117E+02 -.169E-04 -.674E-04 -.548E-04
0.659E+02 -.123E+03 -.288E+01 -.630E+02 0.110E+03 -.126E+02 -.293E+01 0.136E+02 0.163E+02 0.316E-03 0.879E-04 -.347E-04
0.118E+03 0.141E+03 0.129E+00 -.121E+03 -.142E+03 0.913E+00 0.289E+01 -.249E+00 -.184E+01 -.416E-03 -.374E-03 0.140E-03
-.166E+03 0.623E+02 0.270E+02 0.168E+03 -.646E+02 -.260E+02 -.287E+01 0.328E+01 -.141E+01 0.419E-03 0.584E-03 -.408E-03
0.829E+02 -.559E+02 -.124E+03 -.863E+02 0.561E+02 0.130E+03 0.470E+01 0.487E+00 -.938E+01 0.691E-04 0.445E-03 -.777E-04
0.667E+01 -.126E+03 0.438E+02 0.443E+01 0.133E+03 -.453E+02 -.116E+02 -.494E+01 0.350E+00 0.182E-03 -.346E-03 -.122E-03
0.106E+02 0.420E+02 -.284E+02 -.107E+02 -.448E+02 0.304E+02 0.654E-01 0.255E+01 -.197E+01 -.910E-05 -.719E-04 -.239E-05
0.451E+02 0.136E+02 0.278E+02 -.477E+02 -.136E+02 -.300E+02 0.250E+01 -.104E+00 0.202E+01 -.212E-04 -.517E-04 0.143E-04
-.320E+02 0.269E+02 0.349E+02 0.334E+02 -.285E+02 -.374E+02 -.143E+01 0.164E+01 0.243E+01 0.191E-04 -.330E-04 -.515E-04
-.430E+02 0.340E+01 -.306E+02 0.450E+02 -.297E+01 0.332E+02 -.193E+01 -.405E+00 -.252E+01 0.321E-04 0.762E-05 0.167E-05
0.492E+02 -.283E+01 -.146E+02 -.530E+02 0.259E+01 0.148E+02 0.337E+01 0.307E+00 0.430E-01 -.359E-04 0.702E-05 0.171E-04
-.107E+02 -.143E+02 -.470E+02 0.127E+02 0.152E+02 0.507E+02 -.179E+01 -.735E+00 -.293E+01 0.459E-04 0.531E-04 0.444E-04
0.137E+02 -.231E+02 0.221E+02 -.132E+02 0.219E+02 -.217E+02 0.529E+00 -.617E+00 0.324E+00 0.475E-04 0.482E-04 -.692E-06
-.164E+02 -.282E+02 0.347E+02 0.179E+02 0.294E+02 -.374E+02 -.991E+00 -.165E+01 0.245E+01 0.295E-04 0.222E-04 -.289E-04
-.302E+02 -.291E+02 -.231E+02 0.317E+02 0.303E+02 0.262E+02 -.142E+01 -.135E+01 -.261E+01 -.121E-04 0.214E-04 -.131E-04
0.489E+01 -.814E+02 0.817E+01 -.493E+01 0.818E+02 -.831E+01 -.405E+00 -.457E+01 0.115E+01 0.221E-04 -.177E-03 0.642E-04
-----------------------------------------------------------------------------------------------
0.269E+02 -.276E+02 -.161E+02 0.586E-13 -.171E-12 -.231E-13 -.269E+02 0.276E+02 0.161E+02 0.114E-02 0.988E-04 -.916E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69532 2.32999 4.81257 -0.330288 -0.448559 0.014115
5.61938 4.65263 3.78144 -0.774341 -0.026081 0.467268
3.32309 3.64326 6.62866 -0.578280 3.395111 1.527604
3.14449 6.42134 5.86842 -0.059335 0.826570 0.787502
3.30712 2.36487 5.68653 0.079744 -1.157894 -0.801617
6.03073 3.13550 4.38232 -0.032938 0.982144 -0.397277
2.72720 5.16993 7.13583 1.279720 0.693408 -3.183649
5.15821 6.23360 4.01359 -0.457695 2.194698 -1.165940
3.27428 1.18346 6.57465 -0.003992 -0.234705 -0.014598
2.15454 2.41109 4.75990 -0.119814 -0.055077 -0.148653
6.68659 2.39577 3.28134 0.039355 0.013960 -0.058929
6.92688 3.32433 5.54937 0.066089 0.025161 0.079796
1.27510 5.03986 7.14926 -0.461722 0.069920 0.191080
3.43645 5.46995 8.35316 0.226746 0.183788 0.740723
3.62531 7.67284 3.65137 1.055736 -1.834436 0.675768
5.68972 6.95587 2.82995 0.413756 -0.389890 -0.222890
5.79720 6.80196 5.20023 0.104534 -0.083671 0.510570
3.22924 7.51894 5.65199 -0.447276 -4.154446 0.999126
-----------------------------------------------------------------------------------
total drift: -0.004511 0.003496 0.005098
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.8646274382 eV
energy without entropy= -86.8762308035 energy(sigma->0) = -86.86849523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.988 0.005 4.228
2 1.237 2.941 0.004 4.183
3 1.235 2.973 0.005 4.212
4 1.243 2.836 0.004 4.083
5 0.677 0.989 0.336 2.002
6 0.673 0.952 0.301 1.927
7 0.676 0.876 0.221 1.773
8 0.680 0.871 0.182 1.733
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.156 0.001 0.000 0.156
15 0.115 0.000 0.000 0.115
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.112 0.003 0.000 0.115
--------------------------------------------------
tot 9.11 15.43 1.06 25.60
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.088
User time (sec): 162.312
System time (sec): 0.776
Elapsed time (sec): 163.236
Maximum memory used (kb): 893716.
Average memory used (kb): N/A
Minor page faults: 168579
Major page faults: 0
Voluntary context switches: 2594