./iterations/neb0_image03_iter37_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:11:32
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 0.469 0.233 0.480- 5 1.63 6 1.64
2 0.532 0.475 0.386- 6 1.64 8 1.66
3 0.333 0.375 0.659- 5 1.62 7 1.64
4 0.313 0.626 0.584- 18 0.94 7 1.67
5 0.332 0.241 0.568- 10 1.48 9 1.49 3 1.62 1 1.63
6 0.593 0.331 0.435- 11 1.47 12 1.48 1 1.64 2 1.64
7 0.274 0.521 0.707- 13 1.49 14 1.49 3 1.64 4 1.67
8 0.526 0.641 0.389- 15 1.49 16 1.50 17 1.50 2 1.66
9 0.327 0.121 0.656- 5 1.49
10 0.215 0.241 0.477- 5 1.48
11 0.662 0.256 0.328- 6 1.47
12 0.686 0.342 0.548- 6 1.48
13 0.126 0.513 0.719- 7 1.49
14 0.340 0.556 0.835- 7 1.49
15 0.389 0.699 0.380- 8 1.49
16 0.596 0.696 0.268- 8 1.50
17 0.580 0.686 0.522- 8 1.50
18 0.315 0.719 0.590- 4 0.94
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)
0.469229080 0.233317370 0.480097960
0.532143830 0.475183400 0.386341910
0.333357780 0.375025630 0.658557730
0.313363670 0.625677920 0.583543260
0.331977150 0.240670040 0.568124980
0.592567360 0.330847040 0.434634460
0.274280220 0.520656820 0.706886190
0.526214910 0.641480210 0.388964220
0.327387980 0.121093090 0.656078630
0.215257270 0.240969490 0.476689560
0.661865980 0.256231360 0.327999970
0.686276330 0.341848050 0.548293480
0.126355610 0.512988870 0.719204850
0.340251800 0.556483850 0.835415880
0.389290750 0.698875970 0.380016480
0.596093890 0.695890060 0.267590990
0.579503820 0.685867330 0.522490300
0.314668690 0.719411490 0.590127140
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)
0.46922908 0.23331737 0.48009796
0.53214383 0.47518340 0.38634191
0.33335778 0.37502563 0.65855773
0.31336367 0.62567792 0.58354326
0.33197715 0.24067004 0.56812498
0.59256736 0.33084704 0.43463446
0.27428022 0.52065682 0.70688619
0.52621491 0.64148021 0.38896422
0.32738798 0.12109309 0.65607863
0.21525727 0.24096949 0.47668956
0.66186598 0.25623136 0.32799997
0.68627633 0.34184805 0.54829348
0.12635561 0.51298887 0.71920485
0.34025180 0.55648385 0.83541588
0.38929075 0.69887597 0.38001648
0.59609389 0.69589006 0.26759099
0.57950382 0.68586733 0.52249030
0.31466869 0.71941149 0.59012714
position of ions in cartesian coordinates (Angst):
4.69229080 2.33317370 4.80097960
5.32143830 4.75183400 3.86341910
3.33357780 3.75025630 6.58557730
3.13363670 6.25677920 5.83543260
3.31977150 2.40670040 5.68124980
5.92567360 3.30847040 4.34634460
2.74280220 5.20656820 7.06886190
5.26214910 6.41480210 3.88964220
3.27387980 1.21093090 6.56078630
2.15257270 2.40969490 4.76689560
6.61865980 2.56231360 3.27999970
6.86276330 3.41848050 5.48293480
1.26355610 5.12988870 7.19204850
3.40251800 5.56483850 8.35415880
3.89290750 6.98875970 3.80016480
5.96093890 6.95890060 2.67590990
5.79503820 6.85867330 5.22490300
3.14668690 7.19411490 5.90127140
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4066 (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 : 632
total energy-change (2. order) : 0.3693110E+03 (-0.1433160E+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 = 997.64897622
-Hartree energ DENC = -2788.92365029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15060790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00547245
eigenvalues EBANDS = -272.28431173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.31096763 eV
energy without entropy = 369.31644008 energy(sigma->0) = 369.31279178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3649974E+03 (-0.3518695E+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 = 997.64897622
-Hartree energ DENC = -2788.92365029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15060790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145163
eigenvalues EBANDS = -637.28866056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.31354289 eV
energy without entropy = 4.31209126 energy(sigma->0) = 4.31305901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9971855E+02 (-0.9938492E+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 = 997.64897622
-Hartree energ DENC = -2788.92365029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15060790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02876129
eigenvalues EBANDS = -737.03451962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.40500652 eV
energy without entropy = -95.43376780 energy(sigma->0) = -95.41459361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4614385E+01 (-0.4604840E+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 = 997.64897622
-Hartree energ DENC = -2788.92365029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15060790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04245565
eigenvalues EBANDS = -741.66259898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01939152 eV
energy without entropy = -100.06184717 energy(sigma->0) = -100.03354340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8829520E-01 (-0.8825021E-01)
number of electron 49.9999927 magnetization
augmentation part 2.6862051 magnetization
Broyden mixing:
rms(total) = 0.22369E+01 rms(broyden)= 0.22358E+01
rms(prec ) = 0.27493E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2788.92365029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15060790
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04205213
eigenvalues EBANDS = -741.75049067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10768672 eV
energy without entropy = -100.14973885 energy(sigma->0) = -100.12170410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8685622E+01 (-0.3056276E+01)
number of electron 49.9999940 magnetization
augmentation part 2.1278382 magnetization
Broyden mixing:
rms(total) = 0.11737E+01 rms(broyden)= 0.11733E+01
rms(prec ) = 0.13109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
1.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2892.59581603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86968567
PAW double counting = 3117.65306823 -3056.08880312
entropy T*S EENTRO = 0.03623381
eigenvalues EBANDS = -634.58056070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42206472 eV
energy without entropy = -91.45829853 energy(sigma->0) = -91.43414265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8671462E+00 (-0.1821236E+00)
number of electron 49.9999940 magnetization
augmentation part 2.0384137 magnetization
Broyden mixing:
rms(total) = 0.48082E+00 rms(broyden)= 0.48075E+00
rms(prec ) = 0.59083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
1.1354 1.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2920.09083909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.01054826
PAW double counting = 4774.67729529 -4713.24805985
entropy T*S EENTRO = 0.03431145
eigenvalues EBANDS = -608.22230197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55491850 eV
energy without entropy = -90.58922995 energy(sigma->0) = -90.56635565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4029252E+00 (-0.5493734E-01)
number of electron 49.9999940 magnetization
augmentation part 2.0588099 magnetization
Broyden mixing:
rms(total) = 0.16896E+00 rms(broyden)= 0.16894E+00
rms(prec ) = 0.23452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.1931 1.1030 1.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2935.82089310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25987631
PAW double counting = 5489.82526966 -5428.40879903
entropy T*S EENTRO = 0.03558212
eigenvalues EBANDS = -593.32715667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15199330 eV
energy without entropy = -90.18757542 energy(sigma->0) = -90.16385401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9703287E-01 (-0.1453953E-01)
number of electron 49.9999940 magnetization
augmentation part 2.0636066 magnetization
Broyden mixing:
rms(total) = 0.44497E-01 rms(broyden)= 0.44474E-01
rms(prec ) = 0.91985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.3243 1.1312 1.1312 1.2930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2952.12842005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28101225
PAW double counting = 5797.20693848 -5735.84336002
entropy T*S EENTRO = 0.03534971
eigenvalues EBANDS = -577.89060822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05496043 eV
energy without entropy = -90.09031014 energy(sigma->0) = -90.06674367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8368622E-02 (-0.4161187E-02)
number of electron 49.9999940 magnetization
augmentation part 2.0535151 magnetization
Broyden mixing:
rms(total) = 0.32803E-01 rms(broyden)= 0.32788E-01
rms(prec ) = 0.59851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5022
2.1676 2.1676 0.9186 1.1286 1.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2960.50001871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62178795
PAW double counting = 5828.01819695 -5766.66844808
entropy T*S EENTRO = 0.03359458
eigenvalues EBANDS = -569.83583190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04659181 eV
energy without entropy = -90.08018638 energy(sigma->0) = -90.05779000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3362670E-02 (-0.7768029E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0559157 magnetization
Broyden mixing:
rms(total) = 0.12565E-01 rms(broyden)= 0.12562E-01
rms(prec ) = 0.35397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
2.5873 2.2264 1.0320 1.0320 1.1562 1.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2962.40259419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60458874
PAW double counting = 5779.67827703 -5718.29477752
entropy T*S EENTRO = 0.03404914
eigenvalues EBANDS = -567.95362510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.04995448 eV
energy without entropy = -90.08400362 energy(sigma->0) = -90.06130419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.2563592E-02 (-0.4568083E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0575897 magnetization
Broyden mixing:
rms(total) = 0.11115E-01 rms(broyden)= 0.11110E-01
rms(prec ) = 0.23817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
2.9047 2.5871 0.9555 1.1888 1.1888 1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2965.40455055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68970275
PAW double counting = 5775.30810175 -5713.91253770
entropy T*S EENTRO = 0.03383657
eigenvalues EBANDS = -565.05119830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05251807 eV
energy without entropy = -90.08635464 energy(sigma->0) = -90.06379692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.3743416E-02 (-0.1255225E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0574937 magnetization
Broyden mixing:
rms(total) = 0.74160E-02 rms(broyden)= 0.74143E-02
rms(prec ) = 0.14750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
3.4941 2.4924 1.9762 0.9101 1.0740 1.0740 1.0724 1.0724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2966.82893256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69094274
PAW double counting = 5760.69672923 -5699.29427202
entropy T*S EENTRO = 0.03329627
eigenvalues EBANDS = -563.63815255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05626149 eV
energy without entropy = -90.08955775 energy(sigma->0) = -90.06736024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3214735E-02 (-0.8662960E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0567068 magnetization
Broyden mixing:
rms(total) = 0.50420E-02 rms(broyden)= 0.50405E-02
rms(prec ) = 0.90994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
4.1633 2.4727 2.3650 1.1739 1.1739 1.0175 0.9020 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.04620835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71996802
PAW double counting = 5770.36216539 -5708.95998850
entropy T*S EENTRO = 0.03294672
eigenvalues EBANDS = -562.45248692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05947622 eV
energy without entropy = -90.09242294 energy(sigma->0) = -90.07045846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2888913E-02 (-0.4228122E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0560729 magnetization
Broyden mixing:
rms(total) = 0.26364E-02 rms(broyden)= 0.26348E-02
rms(prec ) = 0.49855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
5.4915 2.6780 2.3281 1.5159 1.0706 1.0706 1.1033 1.1033 0.9324 0.9324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.58444059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72706930
PAW double counting = 5771.32849511 -5709.92856849
entropy T*S EENTRO = 0.03289865
eigenvalues EBANDS = -561.92194653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06236513 eV
energy without entropy = -90.09526378 energy(sigma->0) = -90.07333135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1463336E-02 (-0.1862117E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0567350 magnetization
Broyden mixing:
rms(total) = 0.19751E-02 rms(broyden)= 0.19742E-02
rms(prec ) = 0.32729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
5.9536 2.9612 2.4035 1.8878 1.0848 1.0848 1.2998 1.1640 1.1640 0.9408
0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.56213014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71552755
PAW double counting = 5768.28997608 -5706.88824165
entropy T*S EENTRO = 0.03288834
eigenvalues EBANDS = -561.93597606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06382847 eV
energy without entropy = -90.09671680 energy(sigma->0) = -90.07479125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1146739E-02 (-0.1444634E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0567657 magnetization
Broyden mixing:
rms(total) = 0.92817E-03 rms(broyden)= 0.92736E-03
rms(prec ) = 0.14183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
6.4819 3.3281 2.4946 2.2050 1.6191 1.0725 1.0725 1.1229 1.1229 0.9212
0.9212 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.60140450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71318210
PAW double counting = 5769.20163971 -5707.80021685
entropy T*S EENTRO = 0.03276538
eigenvalues EBANDS = -561.89506846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06497521 eV
energy without entropy = -90.09774059 energy(sigma->0) = -90.07589700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2331755E-03 (-0.4020586E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0566077 magnetization
Broyden mixing:
rms(total) = 0.13238E-02 rms(broyden)= 0.13234E-02
rms(prec ) = 0.17078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9501
7.1213 3.6760 2.6059 2.1055 1.5165 1.0664 1.0664 0.9150 0.9346 1.0972
1.0972 1.0746 1.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.58590717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71247782
PAW double counting = 5769.63992699 -5708.23865888
entropy T*S EENTRO = 0.03276389
eigenvalues EBANDS = -561.90993845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06520838 eV
energy without entropy = -90.09797227 energy(sigma->0) = -90.07612968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6983906E-04 (-0.1907746E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0566875 magnetization
Broyden mixing:
rms(total) = 0.57615E-03 rms(broyden)= 0.57552E-03
rms(prec ) = 0.79482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
7.3102 3.8308 2.5271 2.2935 1.3424 1.0811 1.0811 1.1246 1.1246 0.9835
0.9282 0.9282 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.57342988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71196127
PAW double counting = 5769.52187568 -5708.12034800
entropy T*S EENTRO = 0.03281661
eigenvalues EBANDS = -561.92228133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06527822 eV
energy without entropy = -90.09809484 energy(sigma->0) = -90.07621709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4403239E-04 (-0.1007758E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0567351 magnetization
Broyden mixing:
rms(total) = 0.29771E-03 rms(broyden)= 0.29729E-03
rms(prec ) = 0.44336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
7.6773 4.2194 2.6893 2.4907 1.7080 1.1165 1.1165 1.0864 1.0864 1.2820
1.1649 1.1649 0.9414 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.55685242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71098622
PAW double counting = 5769.08648021 -5707.68489343
entropy T*S EENTRO = 0.03281841
eigenvalues EBANDS = -561.93798866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06532226 eV
energy without entropy = -90.09814066 energy(sigma->0) = -90.07626172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.7093032E-04 (-0.1017162E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0566918 magnetization
Broyden mixing:
rms(total) = 0.30346E-03 rms(broyden)= 0.30336E-03
rms(prec ) = 0.39430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.7738 4.6444 2.8335 2.4383 2.0955 1.4038 1.0224 1.0224 1.0626 1.0626
1.1459 1.1459 0.9667 0.9667 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.55309716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71130685
PAW double counting = 5769.48162096 -5708.08008916
entropy T*S EENTRO = 0.03280627
eigenvalues EBANDS = -561.94206836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06539319 eV
energy without entropy = -90.09819946 energy(sigma->0) = -90.07632861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1168338E-04 (-0.1779831E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0566889 magnetization
Broyden mixing:
rms(total) = 0.21853E-03 rms(broyden)= 0.21851E-03
rms(prec ) = 0.28149E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.8169 4.8131 2.8779 2.5647 2.0315 1.1581 1.1581 1.5292 1.0939 1.0939
1.1522 1.1522 1.1157 1.1157 0.9257 0.9257 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.55542682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71151563
PAW double counting = 5769.60528412 -5708.20376138
entropy T*S EENTRO = 0.03280504
eigenvalues EBANDS = -561.93994887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06540487 eV
energy without entropy = -90.09820990 energy(sigma->0) = -90.07633988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.6548828E-05 (-0.2611185E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0566889 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 997.64897622
-Hartree energ DENC = -2968.55488165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71142001
PAW double counting = 5769.48656421 -5708.08505560
entropy T*S EENTRO = 0.03280611
eigenvalues EBANDS = -561.94039192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06541142 eV
energy without entropy = -90.09821753 energy(sigma->0) = -90.07634679
--------------------------------------------------------------------------------------------------------
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 -79.6291 2 -79.5591 3 -79.7913 4 -79.6782 5 -93.0709
6 -93.0057 7 -93.1493 8 -92.4973 9 -39.7162 10 -39.6739
11 -39.6497 12 -39.6553 13 -39.6625 14 -39.7397 15 -39.1031
16 -39.3492 17 -39.4225 18 -44.4692
E-fermi : -5.7177 XC(G=0): -2.6287 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3745 2.00000
2 -24.0556 2.00000
3 -23.6630 2.00000
4 -23.3003 2.00000
5 -14.1609 2.00000
6 -13.4558 2.00000
7 -12.5953 2.00000
8 -11.5498 2.00000
9 -10.4251 2.00000
10 -10.0441 2.00000
11 -9.4859 2.00000
12 -9.3846 2.00000
13 -8.8391 2.00000
14 -8.6904 2.00000
15 -8.4524 2.00000
16 -8.1272 2.00000
17 -7.8585 2.00000
18 -7.3457 2.00000
19 -7.1597 2.00000
20 -7.0589 2.00000
21 -6.7981 2.00000
22 -6.2486 2.00113
23 -6.0918 2.02375
24 -5.9367 2.06476
25 -5.8542 1.90708
26 0.0170 0.00000
27 0.1710 0.00000
28 0.4245 0.00000
29 0.6514 0.00000
30 0.8724 0.00000
31 1.2234 0.00000
32 1.3880 0.00000
33 1.4511 0.00000
34 1.6072 0.00000
35 1.8051 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3750 2.00000
2 -24.0561 2.00000
3 -23.6635 2.00000
4 -23.3008 2.00000
5 -14.1611 2.00000
6 -13.4561 2.00000
7 -12.5957 2.00000
8 -11.5504 2.00000
9 -10.4238 2.00000
10 -10.0451 2.00000
11 -9.4873 2.00000
12 -9.3856 2.00000
13 -8.8386 2.00000
14 -8.6903 2.00000
15 -8.4527 2.00000
16 -8.1277 2.00000
17 -7.8593 2.00000
18 -7.3465 2.00000
19 -7.1608 2.00000
20 -7.0615 2.00000
21 -6.7993 2.00000
22 -6.2496 2.00110
23 -6.0873 2.02532
24 -5.9376 2.06522
25 -5.8593 1.92530
26 0.1073 0.00000
27 0.2646 0.00000
28 0.4273 0.00000
29 0.6428 0.00000
30 0.7927 0.00000
31 1.0033 0.00000
32 1.3398 0.00000
33 1.3815 0.00000
34 1.6920 0.00000
35 1.9148 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3750 2.00000
2 -24.0561 2.00000
3 -23.6635 2.00000
4 -23.3008 2.00000
5 -14.1602 2.00000
6 -13.4563 2.00000
7 -12.5981 2.00000
8 -11.5502 2.00000
9 -10.4202 2.00000
10 -10.0446 2.00000
11 -9.4860 2.00000
12 -9.3919 2.00000
13 -8.8381 2.00000
14 -8.6922 2.00000
15 -8.4537 2.00000
16 -8.1287 2.00000
17 -7.8599 2.00000
18 -7.3444 2.00000
19 -7.1555 2.00000
20 -7.0586 2.00000
21 -6.7973 2.00000
22 -6.2522 2.00103
23 -6.0930 2.02335
24 -5.9373 2.06505
25 -5.8499 1.89081
26 0.0089 0.00000
27 0.2263 0.00000
28 0.3766 0.00000
29 0.6672 0.00000
30 0.9486 0.00000
31 1.0449 0.00000
32 1.1455 0.00000
33 1.5403 0.00000
34 1.6414 0.00000
35 1.6594 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3751 2.00000
2 -24.0560 2.00000
3 -23.6636 2.00000
4 -23.3007 2.00000
5 -14.1612 2.00000
6 -13.4560 2.00000
7 -12.5957 2.00000
8 -11.5503 2.00000
9 -10.4248 2.00000
10 -10.0448 2.00000
11 -9.4868 2.00000
12 -9.3844 2.00000
13 -8.8394 2.00000
14 -8.6913 2.00000
15 -8.4523 2.00000
16 -8.1277 2.00000
17 -7.8605 2.00000
18 -7.3464 2.00000
19 -7.1606 2.00000
20 -7.0598 2.00000
21 -6.7974 2.00000
22 -6.2495 2.00111
23 -6.0931 2.02329
24 -5.9367 2.06477
25 -5.8559 1.91317
26 0.0912 0.00000
27 0.2466 0.00000
28 0.4281 0.00000
29 0.6150 0.00000
30 0.7875 0.00000
31 1.1776 0.00000
32 1.3335 0.00000
33 1.4328 0.00000
34 1.5255 0.00000
35 1.7753 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3750 2.00000
2 -24.0561 2.00000
3 -23.6634 2.00000
4 -23.3008 2.00000
5 -14.1601 2.00000
6 -13.4564 2.00000
7 -12.5980 2.00000
8 -11.5502 2.00000
9 -10.4186 2.00000
10 -10.0450 2.00000
11 -9.4871 2.00000
12 -9.3925 2.00000
13 -8.8370 2.00000
14 -8.6916 2.00000
15 -8.4535 2.00000
16 -8.1289 2.00000
17 -7.8602 2.00000
18 -7.3442 2.00000
19 -7.1557 2.00000
20 -7.0604 2.00000
21 -6.7981 2.00000
22 -6.2525 2.00103
23 -6.0876 2.02521
24 -5.9376 2.06524
25 -5.8544 1.90807
26 0.0647 0.00000
27 0.3182 0.00000
28 0.4540 0.00000
29 0.5804 0.00000
30 0.8284 0.00000
31 1.1405 0.00000
32 1.2036 0.00000
33 1.3178 0.00000
34 1.4902 0.00000
35 1.6888 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3750 2.00000
2 -24.0560 2.00000
3 -23.6635 2.00000
4 -23.3008 2.00000
5 -14.1601 2.00000
6 -13.4562 2.00000
7 -12.5982 2.00000
8 -11.5503 2.00000
9 -10.4196 2.00000
10 -10.0450 2.00000
11 -9.4867 2.00000
12 -9.3914 2.00000
13 -8.8376 2.00000
14 -8.6926 2.00000
15 -8.4530 2.00000
16 -8.1287 2.00000
17 -7.8611 2.00000
18 -7.3444 2.00000
19 -7.1555 2.00000
20 -7.0586 2.00000
21 -6.7960 2.00000
22 -6.2526 2.00103
23 -6.0936 2.02315
24 -5.9369 2.06485
25 -5.8508 1.89449
26 0.0754 0.00000
27 0.2500 0.00000
28 0.3921 0.00000
29 0.6979 0.00000
30 0.8643 0.00000
31 1.0304 0.00000
32 1.2506 0.00000
33 1.4281 0.00000
34 1.4912 0.00000
35 1.6544 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3749 2.00000
2 -24.0560 2.00000
3 -23.6634 2.00000
4 -23.3008 2.00000
5 -14.1611 2.00000
6 -13.4560 2.00000
7 -12.5957 2.00000
8 -11.5505 2.00000
9 -10.4233 2.00000
10 -10.0454 2.00000
11 -9.4878 2.00000
12 -9.3850 2.00000
13 -8.8382 2.00000
14 -8.6906 2.00000
15 -8.4521 2.00000
16 -8.1277 2.00000
17 -7.8608 2.00000
18 -7.3462 2.00000
19 -7.1607 2.00000
20 -7.0615 2.00000
21 -6.7981 2.00000
22 -6.2496 2.00110
23 -6.0877 2.02518
24 -5.9370 2.06494
25 -5.8604 1.92907
26 0.1355 0.00000
27 0.2965 0.00000
28 0.5195 0.00000
29 0.6440 0.00000
30 0.8860 0.00000
31 0.9897 0.00000
32 1.1825 0.00000
33 1.3357 0.00000
34 1.5787 0.00000
35 1.6824 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3745 2.00000
2 -24.0556 2.00000
3 -23.6630 2.00000
4 -23.3004 2.00000
5 -14.1600 2.00000
6 -13.4560 2.00000
7 -12.5978 2.00000
8 -11.5499 2.00000
9 -10.4179 2.00000
10 -10.0450 2.00000
11 -9.4873 2.00000
12 -9.3918 2.00000
13 -8.8363 2.00000
14 -8.6917 2.00000
15 -8.4524 2.00000
16 -8.1284 2.00000
17 -7.8611 2.00000
18 -7.3435 2.00000
19 -7.1551 2.00000
20 -7.0597 2.00000
21 -6.7963 2.00000
22 -6.2521 2.00104
23 -6.0876 2.02521
24 -5.9369 2.06489
25 -5.8548 1.90927
26 0.1164 0.00000
27 0.3163 0.00000
28 0.4540 0.00000
29 0.6013 0.00000
30 0.9502 0.00000
31 1.1480 0.00000
32 1.2158 0.00000
33 1.3368 0.00000
34 1.4530 0.00000
35 1.6694 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
13.668 -16.746 -0.049 -0.021 0.008 0.062 0.027 -0.010
-16.746 20.547 0.063 0.027 -0.010 -0.079 -0.034 0.013
-0.049 0.063 -10.241 0.014 -0.038 12.648 -0.018 0.051
-0.021 0.027 0.014 -10.241 0.061 -0.018 12.649 -0.081
0.008 -0.010 -0.038 0.061 -10.326 0.051 -0.081 12.763
0.062 -0.079 12.648 -0.018 0.051 -15.540 0.025 -0.069
0.027 -0.034 -0.018 12.649 -0.081 0.025 -15.541 0.109
-0.010 0.013 0.051 -0.081 12.763 -0.069 0.109 -15.694
total augmentation occupancy for first ion, spin component: 1
3.023 0.578 0.175 0.074 -0.027 0.071 0.030 -0.011
0.578 0.143 0.160 0.068 -0.026 0.032 0.014 -0.005
0.175 0.160 2.291 -0.024 0.075 0.291 -0.018 0.052
0.074 0.068 -0.024 2.291 -0.130 -0.018 0.290 -0.085
-0.027 -0.026 0.075 -0.130 2.460 0.052 -0.085 0.406
0.071 0.032 0.291 -0.018 0.052 0.042 -0.005 0.015
0.030 0.014 -0.018 0.290 -0.085 -0.005 0.043 -0.024
-0.011 -0.005 0.052 -0.085 0.406 0.015 -0.024 0.075
------------------------ 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 -69.79572 1204.30906 -136.86646 -78.66869 -55.01834 -655.85989
Hartree 718.49421 1564.70535 685.36327 -58.02306 -39.00386 -470.35048
E(xc) -204.74297 -203.50264 -204.70793 0.00138 -0.05269 -0.42382
Local -1243.80455 -3302.05748 -1145.04267 135.86241 94.96937 1113.42521
n-local 16.46574 15.48408 15.90665 -1.15581 -0.24288 0.25597
augment 8.19726 5.57583 8.27022 0.14288 0.01107 0.45181
Kinetic 766.37674 705.60988 767.78200 3.24668 0.29998 11.37062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2762501 -2.3428571 -1.7618566 1.4057893 0.9626549 -1.1305871
in kB -2.0447790 -3.7536725 -2.8228067 2.2523238 1.5423438 -1.8114010
external PRESSURE = -2.8737527 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.199E+03 0.633E+02 0.451E+02 -.220E+03 -.719E+02 -.341E+01 0.200E+02 0.861E+01 0.228E-05 0.548E-03 0.378E-03
-.526E+02 -.430E+02 0.141E+03 0.414E+02 0.400E+02 -.150E+03 0.114E+02 0.301E+01 0.981E+01 0.262E-04 0.271E-03 -.248E-03
0.351E+02 0.548E+02 -.151E+03 -.229E+02 -.556E+02 0.160E+03 -.123E+02 0.140E+01 -.856E+01 0.109E-03 0.510E-04 0.179E-03
0.690E+02 -.130E+03 0.250E+02 -.625E+02 0.106E+03 -.523E+02 -.672E+01 0.213E+02 0.278E+02 0.111E-03 0.196E-03 -.682E-04
0.119E+03 0.144E+03 -.127E+02 -.121E+03 -.146E+03 0.123E+02 0.218E+01 0.142E+01 0.247E+00 -.950E-03 0.297E-03 0.864E-03
-.172E+03 0.566E+02 0.360E+02 0.175E+03 -.586E+02 -.352E+02 -.370E+01 0.218E+01 -.858E+00 0.980E-03 0.793E-03 -.342E-03
0.968E+02 -.517E+02 -.154E+03 -.990E+02 0.533E+02 0.157E+03 0.234E+01 -.137E+01 -.323E+01 0.147E-03 0.430E-04 -.199E-03
-.465E+02 -.141E+03 0.573E+02 0.455E+02 0.146E+03 -.573E+02 0.840E+00 -.514E+01 -.110E-01 0.103E-04 0.686E-04 -.855E-05
0.109E+02 0.421E+02 -.283E+02 -.110E+02 -.447E+02 0.303E+02 0.965E-01 0.255E+01 -.188E+01 -.478E-04 -.534E-04 0.494E-04
0.458E+02 0.160E+02 0.269E+02 -.484E+02 -.160E+02 -.290E+02 0.250E+01 -.124E-02 0.198E+01 -.722E-04 0.348E-05 0.263E-04
-.338E+02 0.258E+02 0.353E+02 0.354E+02 -.274E+02 -.380E+02 -.153E+01 0.170E+01 0.230E+01 0.793E-04 -.759E-05 -.458E-04
-.454E+02 0.425E+01 -.290E+02 0.476E+02 -.380E+01 0.317E+02 -.204E+01 -.172E+00 -.246E+01 0.739E-04 0.270E-04 0.124E-04
0.498E+02 -.365E+01 -.177E+02 -.530E+02 0.346E+01 0.180E+02 0.316E+01 0.149E+00 -.235E+00 -.371E-04 -.871E-06 0.278E-04
-.900E+01 -.153E+02 -.481E+02 0.104E+02 0.161E+02 0.508E+02 -.142E+01 -.744E+00 -.274E+01 0.153E-04 0.246E-04 0.364E-04
0.249E+02 -.312E+02 0.256E+02 -.277E+02 0.321E+02 -.261E+02 0.291E+01 -.120E+01 0.131E+00 0.276E-04 0.313E-04 0.127E-04
-.213E+02 -.242E+02 0.345E+02 0.229E+02 0.252E+02 -.367E+02 -.132E+01 -.113E+01 0.248E+01 0.486E-05 0.369E-04 -.289E-04
-.294E+02 -.285E+02 -.250E+02 0.307E+02 0.295E+02 0.274E+02 -.979E+00 -.854E+00 -.271E+01 -.249E-04 0.249E-04 -.505E-05
0.864E+01 -.108E+03 -.958E+01 -.847E+01 0.119E+03 0.102E+02 -.206E+00 -.927E+01 -.378E+00 0.244E-04 -.244E-03 -.119E-04
-----------------------------------------------------------------------------------------------
0.822E+01 -.339E+02 -.303E+02 0.799E-13 -.128E-12 0.711E-14 -.821E+01 0.339E+02 0.303E+02 0.479E-03 0.211E-02 0.628E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69229 2.33317 4.80098 -0.080124 -0.254518 -0.023943
5.32144 4.75183 3.86342 0.159539 0.074304 -0.142553
3.33358 3.75026 6.58558 -0.161937 0.587061 0.548453
3.13364 6.25678 5.83543 -0.259146 -2.035268 0.504434
3.31977 2.40670 5.68125 -0.127743 -0.382898 -0.209091
5.92567 3.30847 4.34634 -0.115799 0.098866 -0.080065
2.74280 5.20657 7.06886 0.143733 0.172306 -0.454198
5.26215 6.41480 3.88964 -0.226960 0.149818 0.063892
3.27388 1.21093 6.56079 0.027666 -0.043150 0.084188
2.15257 2.40969 4.76690 -0.122962 0.021860 -0.096770
6.61866 2.56231 3.28000 0.056505 0.111111 -0.390859
6.86276 3.41848 5.48293 0.123365 0.285744 0.255886
1.26356 5.12989 7.19205 -0.052514 -0.042790 0.089881
3.40252 5.56484 8.35416 -0.020195 0.023629 -0.008156
3.89291 6.98876 3.80016 0.102550 -0.204354 -0.338362
5.96094 6.95890 2.67591 0.311630 -0.171067 0.279271
5.79504 6.85867 5.22490 0.284631 0.068912 -0.353638
3.14669 7.19411 5.90127 -0.042240 1.540435 0.271630
-----------------------------------------------------------------------------------
total drift: 0.012873 0.002756 -0.002276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0654114178 eV
energy without entropy= -90.0982175319 energy(sigma->0) = -90.07634679
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.978 0.006 4.222
2 1.231 2.972 0.004 4.207
3 1.233 2.989 0.004 4.226
4 1.243 2.971 0.010 4.224
5 0.673 0.976 0.323 1.972
6 0.672 0.969 0.314 1.954
7 0.671 0.953 0.293 1.917
8 0.684 0.962 0.197 1.843
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.162 0.007 0.001 0.170
--------------------------------------------------
tot 9.18 15.78 1.15 26.11
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): 163.140
User time (sec): 162.225
System time (sec): 0.916
Elapsed time (sec): 163.400
Maximum memory used (kb): 887284.
Average memory used (kb): N/A
Minor page faults: 180398
Major page faults: 0
Voluntary context switches: 5265