./iterations/neb0_image02_iter83_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:20:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.477- 5 1.64 6 1.64
2 0.541 0.476 0.375- 6 1.64 8 1.65
3 0.330 0.375 0.664- 5 1.64 7 1.64
4 0.280 0.635 0.599- 18 0.95 7 1.66
5 0.330 0.243 0.566- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.595 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.324 0.122 0.651- 5 1.49
10 0.214 0.250 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.339 0.558 0.838- 7 1.49
15 0.390 0.680 0.356- 8 1.48
16 0.618 0.697 0.272- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.708 0.615- 4 0.95
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)
0.468221630 0.237080580 0.477480060
0.540610450 0.475585610 0.374825870
0.330395850 0.375063090 0.663700620
0.280213780 0.635281560 0.599117320
0.329612830 0.243495590 0.565598100
0.594552870 0.331707710 0.431405990
0.265642990 0.517099540 0.714888410
0.530733760 0.639880430 0.378942470
0.324058260 0.121541010 0.650562890
0.213626270 0.250026500 0.472443260
0.665650370 0.260410530 0.321887360
0.682888460 0.354078760 0.549526750
0.120707030 0.495833340 0.737097730
0.338723030 0.558460670 0.837633880
0.390002760 0.680191120 0.356297540
0.617721900 0.697414330 0.272190610
0.577372850 0.690951870 0.512082570
0.339351020 0.708415750 0.615376560
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)
0.46822163 0.23708058 0.47748006
0.54061045 0.47558561 0.37482587
0.33039585 0.37506309 0.66370062
0.28021378 0.63528156 0.59911732
0.32961283 0.24349559 0.56559810
0.59455287 0.33170771 0.43140599
0.26564299 0.51709954 0.71488841
0.53073376 0.63988043 0.37894247
0.32405826 0.12154101 0.65056289
0.21362627 0.25002650 0.47244326
0.66565037 0.26041053 0.32188736
0.68288846 0.35407876 0.54952675
0.12070703 0.49583334 0.73709773
0.33872303 0.55846067 0.83763388
0.39000276 0.68019112 0.35629754
0.61772190 0.69741433 0.27219061
0.57737285 0.69095187 0.51208257
0.33935102 0.70841575 0.61537656
position of ions in cartesian coordinates (Angst):
4.68221630 2.37080580 4.77480060
5.40610450 4.75585610 3.74825870
3.30395850 3.75063090 6.63700620
2.80213780 6.35281560 5.99117320
3.29612830 2.43495590 5.65598100
5.94552870 3.31707710 4.31405990
2.65642990 5.17099540 7.14888410
5.30733760 6.39880430 3.78942470
3.24058260 1.21541010 6.50562890
2.13626270 2.50026500 4.72443260
6.65650370 2.60410530 3.21887360
6.82888460 3.54078760 5.49526750
1.20707030 4.95833340 7.37097730
3.38723030 5.58460670 8.37633880
3.90002760 6.80191120 3.56297540
6.17721900 6.97414330 2.72190610
5.77372850 6.90951870 5.12082570
3.39351020 7.08415750 6.15376560
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4059 (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) : 0.3653441E+03 (-0.1433097E+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 = 908.18927011
-Hartree energ DENC = -2701.88415763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93446239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00257942
eigenvalues EBANDS = -273.61768837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.34412507 eV
energy without entropy = 365.34670449 energy(sigma->0) = 365.34498487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3612014E+03 (-0.3464742E+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 = 908.18927011
-Hartree energ DENC = -2701.88415763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93446239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00488992
eigenvalues EBANDS = -634.82658587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.14269690 eV
energy without entropy = 4.13780698 energy(sigma->0) = 4.14106692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9986083E+02 (-0.9953136E+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 = 908.18927011
-Hartree energ DENC = -2701.88415763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93446239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776839
eigenvalues EBANDS = -734.70029270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71813145 eV
energy without entropy = -95.73589985 energy(sigma->0) = -95.72405425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4480413E+01 (-0.4469747E+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 = 908.18927011
-Hartree energ DENC = -2701.88415763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93446239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02368150
eigenvalues EBANDS = -739.18661862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19854426 eV
energy without entropy = -100.22222577 energy(sigma->0) = -100.20643810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8669547E-01 (-0.8665087E-01)
number of electron 49.9999982 magnetization
augmentation part 2.6760120 magnetization
Broyden mixing:
rms(total) = 0.22240E+01 rms(broyden)= 0.22229E+01
rms(prec ) = 0.27352E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2701.88415763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93446239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02325330
eigenvalues EBANDS = -739.27288588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28523973 eV
energy without entropy = -100.30849303 energy(sigma->0) = -100.29299083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8631967E+01 (-0.3105220E+01)
number of electron 49.9999988 magnetization
augmentation part 2.1142362 magnetization
Broyden mixing:
rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2805.08346547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68941326
PAW double counting = 3104.36892350 -3042.78697825
entropy T*S EENTRO = 0.01976496
eigenvalues EBANDS = -632.68535164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65327234 eV
energy without entropy = -91.67303731 energy(sigma->0) = -91.65986066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8225020E+00 (-0.1839816E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0257322 magnetization
Broyden mixing:
rms(total) = 0.48358E+00 rms(broyden)= 0.48351E+00
rms(prec ) = 0.59135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1428 1.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2831.57955378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78765563
PAW double counting = 4733.82659761 -4672.36241072
entropy T*S EENTRO = 0.01848449
eigenvalues EBANDS = -607.34596482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83077029 eV
energy without entropy = -90.84925478 energy(sigma->0) = -90.83693179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3879070E+00 (-0.5575780E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0489740 magnetization
Broyden mixing:
rms(total) = 0.16928E+00 rms(broyden)= 0.16927E+00
rms(prec ) = 0.23190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2020 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2846.65607976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01970953
PAW double counting = 5438.32390473 -5376.86257246
entropy T*S EENTRO = 0.01749149
eigenvalues EBANDS = -593.10973811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44286328 eV
energy without entropy = -90.46035477 energy(sigma->0) = -90.44869378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9116797E-01 (-0.1395228E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0524542 magnetization
Broyden mixing:
rms(total) = 0.43229E-01 rms(broyden)= 0.43206E-01
rms(prec ) = 0.87276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.3781 1.1074 1.1074 1.4874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2863.01849886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06379361
PAW double counting = 5746.35460595 -5684.95011381
entropy T*S EENTRO = 0.01722864
eigenvalues EBANDS = -577.64313214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35169530 eV
energy without entropy = -90.36892395 energy(sigma->0) = -90.35743818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6474928E-02 (-0.4883949E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0413789 magnetization
Broyden mixing:
rms(total) = 0.32554E-01 rms(broyden)= 0.32541E-01
rms(prec ) = 0.55345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
2.2995 2.2995 0.9135 1.1207 1.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2872.13362343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44243786
PAW double counting = 5780.96954171 -5719.57969283
entropy T*S EENTRO = 0.01676079
eigenvalues EBANDS = -568.88506578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34522037 eV
energy without entropy = -90.36198117 energy(sigma->0) = -90.35080731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3770957E-02 (-0.7603911E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0439654 magnetization
Broyden mixing:
rms(total) = 0.14088E-01 rms(broyden)= 0.14086E-01
rms(prec ) = 0.32807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
2.7001 1.9245 1.0186 1.2238 1.2371 1.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2873.20371647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38963378
PAW double counting = 5726.34225428 -5664.91812115
entropy T*S EENTRO = 0.01668868
eigenvalues EBANDS = -567.80015176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34899133 eV
energy without entropy = -90.36568002 energy(sigma->0) = -90.35455423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3451930E-02 (-0.7227007E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0481462 magnetization
Broyden mixing:
rms(total) = 0.13403E-01 rms(broyden)= 0.13393E-01
rms(prec ) = 0.23636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
2.6978 2.5820 0.9526 1.1388 1.1388 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2875.70674872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46223996
PAW double counting = 5725.63491457 -5664.19778465
entropy T*S EENTRO = 0.01672555
eigenvalues EBANDS = -565.38621128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35244326 eV
energy without entropy = -90.36916881 energy(sigma->0) = -90.35801844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2572548E-02 (-0.1550263E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0469708 magnetization
Broyden mixing:
rms(total) = 0.78530E-02 rms(broyden)= 0.78518E-02
rms(prec ) = 0.15201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6714
3.4297 2.4983 2.1617 0.9343 1.0948 1.0948 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2876.49445394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44453948
PAW double counting = 5706.84142957 -5645.40105431
entropy T*S EENTRO = 0.01657112
eigenvalues EBANDS = -564.58646904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35501581 eV
energy without entropy = -90.37158693 energy(sigma->0) = -90.36053952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3169990E-02 (-0.1427742E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0455199 magnetization
Broyden mixing:
rms(total) = 0.58746E-02 rms(broyden)= 0.58716E-02
rms(prec ) = 0.93423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
4.3882 2.4322 2.4322 1.1426 1.1426 1.0562 0.8775 0.9889 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.04908974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48441949
PAW double counting = 5718.89473170 -5657.45492986
entropy T*S EENTRO = 0.01643555
eigenvalues EBANDS = -563.07417425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35818580 eV
energy without entropy = -90.37462135 energy(sigma->0) = -90.36366432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2285397E-02 (-0.3776174E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0445854 magnetization
Broyden mixing:
rms(total) = 0.45426E-02 rms(broyden)= 0.45415E-02
rms(prec ) = 0.66920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
5.2574 2.6971 2.2809 1.4878 1.0704 1.0704 1.0911 1.0911 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.56001421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49707281
PAW double counting = 5723.24386090 -5661.80708083
entropy T*S EENTRO = 0.01644565
eigenvalues EBANDS = -562.57517682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36047120 eV
energy without entropy = -90.37691685 energy(sigma->0) = -90.36595308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1456348E-02 (-0.7364790E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0465205 magnetization
Broyden mixing:
rms(total) = 0.34231E-02 rms(broyden)= 0.34191E-02
rms(prec ) = 0.47900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
5.9610 2.9903 2.6138 1.8678 1.0351 1.0351 1.1513 1.1513 1.1885 0.9007
0.9007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.43932167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47929884
PAW double counting = 5716.32942687 -5654.88825233
entropy T*S EENTRO = 0.01647634
eigenvalues EBANDS = -562.68397689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36192754 eV
energy without entropy = -90.37840388 energy(sigma->0) = -90.36741966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 778
total energy-change (2. order) :-0.8724934E-03 (-0.1669044E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0464638 magnetization
Broyden mixing:
rms(total) = 0.21125E-02 rms(broyden)= 0.21121E-02
rms(prec ) = 0.26747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8535
6.3860 3.0481 2.5175 2.0591 1.0287 1.0287 1.1409 1.1409 1.1286 0.8999
0.9320 0.9320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.53127847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48055247
PAW double counting = 5719.15944667 -5657.71902144
entropy T*S EENTRO = 0.01642898
eigenvalues EBANDS = -562.59334956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36280004 eV
energy without entropy = -90.37922902 energy(sigma->0) = -90.36827636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1549978E-03 (-0.4880339E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0462195 magnetization
Broyden mixing:
rms(total) = 0.10115E-02 rms(broyden)= 0.10109E-02
rms(prec ) = 0.13750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
6.6698 3.1877 2.4447 2.4447 1.4992 1.0372 1.0372 1.1549 1.1549 1.0721
1.0721 0.9009 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.51179985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47947036
PAW double counting = 5719.45702500 -5658.01664428
entropy T*S EENTRO = 0.01642803
eigenvalues EBANDS = -562.61185559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36295504 eV
energy without entropy = -90.37938306 energy(sigma->0) = -90.36843104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2017898E-03 (-0.3553204E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0459074 magnetization
Broyden mixing:
rms(total) = 0.41385E-03 rms(broyden)= 0.41294E-03
rms(prec ) = 0.61423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9367
7.3552 4.0830 2.6469 2.2752 1.6929 1.0245 1.0245 1.1041 1.1041 1.0762
1.0762 0.9582 0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.51099931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47968713
PAW double counting = 5720.69113437 -5659.25102590
entropy T*S EENTRO = 0.01641866
eigenvalues EBANDS = -562.61279308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36315683 eV
energy without entropy = -90.37957549 energy(sigma->0) = -90.36862971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4125098E-04 (-0.3494749E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0458685 magnetization
Broyden mixing:
rms(total) = 0.48322E-03 rms(broyden)= 0.48314E-03
rms(prec ) = 0.62475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9449
7.4969 4.0717 2.6161 2.1319 2.1319 1.2384 1.2384 1.0688 1.0688 1.1829
1.1829 0.9357 0.9357 0.9768 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.50996898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47973480
PAW double counting = 5720.90652057 -5659.46648410
entropy T*S EENTRO = 0.01641796
eigenvalues EBANDS = -562.61383963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36319808 eV
energy without entropy = -90.37961604 energy(sigma->0) = -90.36867073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4786401E-04 (-0.6737513E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0458618 magnetization
Broyden mixing:
rms(total) = 0.38263E-03 rms(broyden)= 0.38251E-03
rms(prec ) = 0.48878E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
7.7896 4.6833 2.7825 2.7825 2.1307 1.6149 1.0456 1.0456 1.1441 1.1441
1.1148 1.1148 0.9147 0.9147 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.50548008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47986250
PAW double counting = 5720.24165309 -5658.80166946
entropy T*S EENTRO = 0.01642216
eigenvalues EBANDS = -562.61845546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36324594 eV
energy without entropy = -90.37966810 energy(sigma->0) = -90.36871999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1461313E-04 (-0.3824851E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0459274 magnetization
Broyden mixing:
rms(total) = 0.24207E-03 rms(broyden)= 0.24197E-03
rms(prec ) = 0.30264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
7.8063 4.6949 2.8180 2.8180 2.1072 1.8028 1.0686 1.0686 1.0836 1.0836
1.1016 1.1016 0.9340 0.9340 0.9015 0.9015 0.7203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.48968877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47902907
PAW double counting = 5719.75893151 -5658.31878484
entropy T*S EENTRO = 0.01642445
eigenvalues EBANDS = -562.63359327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36326055 eV
energy without entropy = -90.37968501 energy(sigma->0) = -90.36873537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1425638E-05 (-0.2227135E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0459274 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 908.18927011
-Hartree energ DENC = -2878.48749412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47884514
PAW double counting = 5719.71587472 -5658.27568617
entropy T*S EENTRO = 0.01642357
eigenvalues EBANDS = -562.63564641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36326198 eV
energy without entropy = -90.37968555 energy(sigma->0) = -90.36873650
--------------------------------------------------------------------------------------------------------
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 -79.6363 2 -79.6354 3 -79.6936 4 -79.6599 5 -93.1190
6 -93.0652 7 -93.0387 8 -92.6985 9 -39.6731 10 -39.6370
11 -39.6141 12 -39.5770 13 -39.6286 14 -39.7177 15 -39.6196
16 -39.6099 17 -39.7158 18 -44.2096
E-fermi : -5.7429 XC(G=0): -2.6462 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2650 2.00000
2 -24.0201 2.00000
3 -23.6607 2.00000
4 -23.3280 2.00000
5 -14.0546 2.00000
6 -13.4373 2.00000
7 -12.5783 2.00000
8 -11.5582 2.00000
9 -10.4932 2.00000
10 -9.8639 2.00000
11 -9.4400 2.00000
12 -9.3434 2.00000
13 -8.9366 2.00000
14 -8.5952 2.00000
15 -8.5066 2.00000
16 -8.1974 2.00000
17 -7.8307 2.00000
18 -7.5914 2.00000
19 -7.1030 2.00000
20 -6.9036 2.00000
21 -6.8123 2.00000
22 -6.4371 2.00001
23 -6.2990 2.00060
24 -6.1463 2.01513
25 -5.9051 1.98542
26 0.0075 0.00000
27 0.0814 0.00000
28 0.5970 0.00000
29 0.6341 0.00000
30 0.7151 0.00000
31 1.1818 0.00000
32 1.3772 0.00000
33 1.5401 0.00000
34 1.5848 0.00000
35 1.7791 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2656 2.00000
2 -24.0206 2.00000
3 -23.6611 2.00000
4 -23.3286 2.00000
5 -14.0548 2.00000
6 -13.4376 2.00000
7 -12.5787 2.00000
8 -11.5587 2.00000
9 -10.4926 2.00000
10 -9.8643 2.00000
11 -9.4416 2.00000
12 -9.3444 2.00000
13 -8.9365 2.00000
14 -8.5957 2.00000
15 -8.5062 2.00000
16 -8.1975 2.00000
17 -7.8317 2.00000
18 -7.5918 2.00000
19 -7.1054 2.00000
20 -6.9050 2.00000
21 -6.8135 2.00000
22 -6.4384 2.00001
23 -6.3006 2.00058
24 -6.1419 2.01626
25 -5.9093 1.99551
26 0.0712 0.00000
27 0.1754 0.00000
28 0.5266 0.00000
29 0.6956 0.00000
30 0.7453 0.00000
31 0.9545 0.00000
32 1.3108 0.00000
33 1.4701 0.00000
34 1.6453 0.00000
35 1.7691 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2656 2.00000
2 -24.0206 2.00000
3 -23.6610 2.00000
4 -23.3286 2.00000
5 -14.0541 2.00000
6 -13.4373 2.00000
7 -12.5807 2.00000
8 -11.5590 2.00000
9 -10.4898 2.00000
10 -9.8636 2.00000
11 -9.4398 2.00000
12 -9.3483 2.00000
13 -8.9361 2.00000
14 -8.5952 2.00000
15 -8.5105 2.00000
16 -8.1989 2.00000
17 -7.8332 2.00000
18 -7.5907 2.00000
19 -7.1036 2.00000
20 -6.9023 2.00000
21 -6.8093 2.00000
22 -6.4431 2.00001
23 -6.2982 2.00062
24 -6.1463 2.01513
25 -5.8995 1.97091
26 0.0045 0.00000
27 0.1186 0.00000
28 0.5087 0.00000
29 0.6466 0.00000
30 0.9819 0.00000
31 1.0056 0.00000
32 1.1105 0.00000
33 1.5598 0.00000
34 1.6013 0.00000
35 1.6668 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2656 2.00000
2 -24.0206 2.00000
3 -23.6610 2.00000
4 -23.3285 2.00000
5 -14.0549 2.00000
6 -13.4374 2.00000
7 -12.5788 2.00000
8 -11.5589 2.00000
9 -10.4930 2.00000
10 -9.8647 2.00000
11 -9.4414 2.00000
12 -9.3432 2.00000
13 -8.9367 2.00000
14 -8.5952 2.00000
15 -8.5069 2.00000
16 -8.1977 2.00000
17 -7.8319 2.00000
18 -7.5923 2.00000
19 -7.1054 2.00000
20 -6.9015 2.00000
21 -6.8134 2.00000
22 -6.4387 2.00001
23 -6.2999 2.00059
24 -6.1469 2.01498
25 -5.9064 1.98862
26 0.0781 0.00000
27 0.1629 0.00000
28 0.5045 0.00000
29 0.6823 0.00000
30 0.7224 0.00000
31 1.0706 0.00000
32 1.2509 0.00000
33 1.4804 0.00000
34 1.6359 0.00000
35 1.6928 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2655 2.00000
2 -24.0207 2.00000
3 -23.6611 2.00000
4 -23.3285 2.00000
5 -14.0541 2.00000
6 -13.4373 2.00000
7 -12.5808 2.00000
8 -11.5587 2.00000
9 -10.4889 2.00000
10 -9.8636 2.00000
11 -9.4409 2.00000
12 -9.3490 2.00000
13 -8.9354 2.00000
14 -8.5951 2.00000
15 -8.5098 2.00000
16 -8.1985 2.00000
17 -7.8336 2.00000
18 -7.5904 2.00000
19 -7.1048 2.00000
20 -6.9034 2.00000
21 -6.8096 2.00000
22 -6.4435 2.00001
23 -6.2992 2.00060
24 -6.1409 2.01654
25 -5.9032 1.98080
26 0.0432 0.00000
27 0.1931 0.00000
28 0.5809 0.00000
29 0.6601 0.00000
30 0.8337 0.00000
31 1.0719 0.00000
32 1.1884 0.00000
33 1.3317 0.00000
34 1.5169 0.00000
35 1.6202 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2654 2.00000
2 -24.0206 2.00000
3 -23.6610 2.00000
4 -23.3287 2.00000
5 -14.0542 2.00000
6 -13.4372 2.00000
7 -12.5809 2.00000
8 -11.5591 2.00000
9 -10.4893 2.00000
10 -9.8641 2.00000
11 -9.4407 2.00000
12 -9.3478 2.00000
13 -8.9355 2.00000
14 -8.5946 2.00000
15 -8.5105 2.00000
16 -8.1987 2.00000
17 -7.8337 2.00000
18 -7.5908 2.00000
19 -7.1049 2.00000
20 -6.8998 2.00000
21 -6.8095 2.00000
22 -6.4441 2.00001
23 -6.2986 2.00061
24 -6.1461 2.01519
25 -5.8997 1.97144
26 0.0714 0.00000
27 0.1717 0.00000
28 0.4883 0.00000
29 0.6901 0.00000
30 0.8294 0.00000
31 1.0366 0.00000
32 1.2025 0.00000
33 1.4323 0.00000
34 1.5259 0.00000
35 1.6862 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2656 2.00000
2 -24.0206 2.00000
3 -23.6609 2.00000
4 -23.3286 2.00000
5 -14.0548 2.00000
6 -13.4375 2.00000
7 -12.5789 2.00000
8 -11.5589 2.00000
9 -10.4921 2.00000
10 -9.8646 2.00000
11 -9.4424 2.00000
12 -9.3438 2.00000
13 -8.9361 2.00000
14 -8.5950 2.00000
15 -8.5060 2.00000
16 -8.1974 2.00000
17 -7.8324 2.00000
18 -7.5921 2.00000
19 -7.1071 2.00000
20 -6.9024 2.00000
21 -6.8136 2.00000
22 -6.4394 2.00001
23 -6.3007 2.00058
24 -6.1416 2.01635
25 -5.9097 1.99641
26 0.0916 0.00000
27 0.2636 0.00000
28 0.5819 0.00000
29 0.6491 0.00000
30 0.8403 0.00000
31 0.9699 0.00000
32 1.2159 0.00000
33 1.3390 0.00000
34 1.4857 0.00000
35 1.6747 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2652 2.00000
2 -24.0201 2.00000
3 -23.6606 2.00000
4 -23.3282 2.00000
5 -14.0540 2.00000
6 -13.4370 2.00000
7 -12.5806 2.00000
8 -11.5585 2.00000
9 -10.4882 2.00000
10 -9.8637 2.00000
11 -9.4415 2.00000
12 -9.3481 2.00000
13 -8.9346 2.00000
14 -8.5940 2.00000
15 -8.5092 2.00000
16 -8.1980 2.00000
17 -7.8338 2.00000
18 -7.5899 2.00000
19 -7.1060 2.00000
20 -6.9005 2.00000
21 -6.8089 2.00000
22 -6.4442 2.00001
23 -6.2989 2.00061
24 -6.1402 2.01670
25 -5.9028 1.97974
26 0.0961 0.00000
27 0.2379 0.00000
28 0.5771 0.00000
29 0.6039 0.00000
30 0.9355 0.00000
31 1.1277 0.00000
32 1.1845 0.00000
33 1.3321 0.00000
34 1.4906 0.00000
35 1.6450 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
13.670 -16.749 -0.047 -0.020 0.006 0.060 0.025 -0.008
-16.749 20.551 0.060 0.026 -0.008 -0.076 -0.032 0.010
-0.047 0.060 -10.243 0.013 -0.037 12.651 -0.017 0.050
-0.020 0.026 0.013 -10.243 0.062 -0.017 12.651 -0.083
0.006 -0.008 -0.037 0.062 -10.331 0.050 -0.083 12.769
0.060 -0.076 12.651 -0.017 0.050 -15.545 0.023 -0.067
0.025 -0.032 -0.017 12.651 -0.083 0.023 -15.545 0.111
-0.008 0.010 0.050 -0.083 12.769 -0.067 0.111 -15.704
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.166 0.069 -0.021 0.067 0.028 -0.008
0.571 0.140 0.154 0.065 -0.020 0.031 0.013 -0.004
0.166 0.154 2.275 -0.026 0.074 0.285 -0.018 0.051
0.069 0.065 -0.026 2.288 -0.121 -0.017 0.287 -0.085
-0.021 -0.020 0.074 -0.121 2.449 0.051 -0.085 0.406
0.067 0.031 0.285 -0.017 0.051 0.040 -0.005 0.015
0.028 0.013 -0.018 0.287 -0.085 -0.005 0.042 -0.024
-0.008 -0.004 0.051 -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 -31.32717 1070.13510 -130.62078 -49.09912 -47.96504 -589.80118
Hartree 729.53358 1462.19222 686.78119 -58.08627 -34.00304 -435.15748
E(xc) -204.39559 -203.44030 -204.49976 0.11125 0.00814 -0.26196
Local -1283.29776 -3076.69464 -1152.08866 116.89196 83.36617 1016.97477
n-local 17.12216 16.26191 15.55118 0.30161 -0.42106 -0.24780
augment 7.53774 6.02754 8.25512 -0.68908 -0.03660 0.22766
Kinetic 754.93763 715.21451 766.17491 -8.97331 -0.82368 8.07951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3563484 -2.7706046 -2.9137428 0.4570423 0.1248918 -0.1864825
in kB -3.7752880 -4.4389999 -4.6683326 0.7322628 0.2000988 -0.2987780
external PRESSURE = -4.2942068 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
-----------------------------------------------------------------------------------------------
-.377E+02 0.189E+03 0.602E+02 0.402E+02 -.208E+03 -.684E+02 -.256E+01 0.194E+02 0.825E+01 -.163E-03 -.299E-03 0.357E-03
-.489E+02 -.421E+02 0.135E+03 0.401E+02 0.380E+02 -.147E+03 0.889E+01 0.406E+01 0.123E+02 0.562E-03 0.330E-03 0.258E-03
0.195E+02 0.531E+02 -.140E+03 -.686E+01 -.551E+02 0.150E+03 -.127E+02 0.200E+01 -.953E+01 -.418E-03 -.325E-03 0.321E-04
0.104E+03 -.140E+03 0.425E+02 -.128E+03 0.131E+03 -.717E+02 0.229E+02 0.799E+01 0.293E+02 -.462E-03 0.516E-03 -.724E-04
0.114E+03 0.135E+03 -.623E+01 -.117E+03 -.138E+03 0.589E+01 0.276E+01 0.219E+01 0.315E+00 -.595E-03 -.569E-03 0.147E-03
-.165E+03 0.618E+02 0.267E+02 0.169E+03 -.626E+02 -.261E+02 -.355E+01 0.751E+00 -.534E+00 0.910E-03 -.826E-03 0.327E-03
0.844E+02 -.389E+02 -.147E+03 -.861E+02 0.404E+02 0.150E+03 0.177E+01 -.146E+01 -.317E+01 -.287E-03 0.815E-03 -.158E-03
-.323E+02 -.145E+03 0.474E+02 0.317E+02 0.148E+03 -.476E+02 0.688E+00 -.357E+01 0.229E+00 -.855E-04 0.139E-02 0.713E-04
0.108E+02 0.424E+02 -.265E+02 -.109E+02 -.450E+02 0.283E+02 0.119E+00 0.259E+01 -.182E+01 -.575E-04 -.631E-04 0.207E-06
0.446E+02 0.141E+02 0.277E+02 -.471E+02 -.139E+02 -.297E+02 0.245E+01 -.134E+00 0.199E+01 -.310E-04 -.550E-04 0.643E-04
-.332E+02 0.256E+02 0.346E+02 0.347E+02 -.271E+02 -.370E+02 -.152E+01 0.153E+01 0.235E+01 0.769E-04 -.903E-04 -.127E-04
-.432E+02 0.169E+01 -.305E+02 0.451E+02 -.121E+01 0.330E+02 -.185E+01 -.456E+00 -.249E+01 0.905E-04 -.398E-04 0.458E-04
0.486E+02 0.958E+00 -.204E+02 -.519E+02 -.141E+01 0.209E+02 0.315E+01 0.448E+00 -.475E+00 -.241E-04 0.218E-04 0.115E-04
-.118E+02 -.157E+02 -.468E+02 0.133E+02 0.166E+02 0.494E+02 -.155E+01 -.863E+00 -.262E+01 -.189E-04 0.596E-04 0.437E-04
0.282E+02 -.259E+02 0.240E+02 -.313E+02 0.268E+02 -.246E+02 0.307E+01 -.832E+00 0.457E+00 0.335E-04 0.100E-03 0.333E-04
-.247E+02 -.251E+02 0.307E+02 0.265E+02 0.263E+02 -.329E+02 -.180E+01 -.120E+01 0.222E+01 -.188E-04 0.928E-04 0.937E-05
-.248E+02 -.286E+02 -.244E+02 0.258E+02 0.297E+02 0.271E+02 -.978E+00 -.102E+01 -.266E+01 -.340E-04 0.866E-04 -.196E-04
-.469E+02 -.880E+02 -.191E+02 0.528E+02 0.955E+02 0.206E+02 -.537E+01 -.686E+01 -.128E+01 -.342E-03 -.314E-03 -.814E-04
-----------------------------------------------------------------------------------------------
-.140E+02 -.246E+02 -.328E+02 -.142E-13 -.426E-13 0.178E-13 0.140E+02 0.246E+02 0.328E+02 -.864E-03 0.828E-03 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68222 2.37081 4.77480 -0.043083 0.007399 0.014884
5.40610 4.75586 3.74826 0.046331 -0.046182 -0.032326
3.30396 3.75063 6.63701 0.038137 0.031321 0.018638
2.80214 6.35282 5.99117 -0.585794 -0.742899 0.058297
3.29613 2.43496 5.65598 0.005678 -0.009124 -0.023946
5.94553 3.31708 4.31406 0.031755 0.011046 0.013629
2.65643 5.17100 7.14888 0.016987 0.098622 -0.155306
5.30734 6.39880 3.78942 0.102598 -0.009260 -0.018061
3.24058 1.21541 6.50563 0.014829 -0.005948 -0.003669
2.13626 2.50026 4.72443 -0.010496 0.005204 -0.003807
6.65650 2.60411 3.21887 -0.038315 0.014890 0.027235
6.82888 3.54079 5.49527 0.015831 0.031903 -0.023720
1.20707 4.95833 7.37098 -0.080883 -0.003526 0.038371
3.38723 5.58461 8.37634 0.000791 -0.012055 0.051740
3.90003 6.80191 3.56298 -0.054001 0.065236 -0.074525
6.17722 6.97414 2.72191 0.028195 -0.013206 0.013987
5.77373 6.90952 5.12083 -0.022353 0.004467 -0.040796
3.39351 7.08416 6.15377 0.533793 0.572113 0.139374
-----------------------------------------------------------------------------------
total drift: 0.000687 -0.009296 -0.003301
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3632619790 eV
energy without entropy= -90.3796855470 energy(sigma->0) = -90.36873650
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.971 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.979 0.005 4.217
4 1.244 2.955 0.011 4.210
5 0.671 0.957 0.307 1.935
6 0.670 0.957 0.308 1.936
7 0.673 0.961 0.299 1.932
8 0.687 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.17 15.75 1.14 26.07
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): 161.323
User time (sec): 160.375
System time (sec): 0.948
Elapsed time (sec): 161.684
Maximum memory used (kb): 887092.
Average memory used (kb): N/A
Minor page faults: 175466
Major page faults: 0
Voluntary context switches: 4914