iterations/neb0_image07_iter193_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 05:29:49
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 0.472 0.236 0.495- 5 1.64 6 1.64
2 0.598 0.463 0.421- 8 1.64 6 1.64
3 0.306 0.349 0.679- 7 1.65 5 1.65
4 0.353 0.545 0.505- 7 1.65 8 1.65
5 0.333 0.220 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.654- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.436- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.345 0.099 0.665- 5 1.48
10 0.222 0.211 0.481- 5 1.49
11 0.663 0.235 0.327- 6 1.49
12 0.713 0.287 0.562- 6 1.49
13 0.148 0.549 0.654- 7 1.49
14 0.368 0.582 0.760- 7 1.49
15 0.345 0.908 0.498- 18 0.75
16 0.467 0.642 0.300- 8 1.48
17 0.559 0.692 0.525- 8 1.49
18 0.317 0.850 0.536- 15 0.75
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)
0.472330670 0.235614120 0.495294370
0.598010440 0.463288880 0.420892820
0.305885860 0.348504540 0.679324150
0.352885340 0.545191710 0.505197910
0.333117090 0.219837020 0.579626960
0.615445930 0.302606020 0.450897670
0.290967050 0.510604200 0.653933720
0.495820740 0.590773290 0.436065940
0.345113770 0.099420360 0.665242280
0.221636310 0.210850690 0.481474280
0.663001330 0.235456640 0.327141920
0.712579880 0.287216330 0.562425390
0.147520970 0.549250160 0.654181880
0.368202620 0.581886000 0.759779140
0.345135650 0.908379190 0.498177160
0.467270670 0.641698380 0.300030500
0.558654570 0.691949710 0.525092550
0.316507080 0.849990580 0.536279180
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)
0.47233067 0.23561412 0.49529437
0.59801044 0.46328888 0.42089282
0.30588586 0.34850454 0.67932415
0.35288534 0.54519171 0.50519791
0.33311709 0.21983702 0.57962696
0.61544593 0.30260602 0.45089767
0.29096705 0.51060420 0.65393372
0.49582074 0.59077329 0.43606594
0.34511377 0.09942036 0.66524228
0.22163631 0.21085069 0.48147428
0.66300133 0.23545664 0.32714192
0.71257988 0.28721633 0.56242539
0.14752097 0.54925016 0.65418188
0.36820262 0.58188600 0.75977914
0.34513565 0.90837919 0.49817716
0.46727067 0.64169838 0.30003050
0.55865457 0.69194971 0.52509255
0.31650708 0.84999058 0.53627918
position of ions in cartesian coordinates (Angst):
4.72330670 2.35614120 4.95294370
5.98010440 4.63288880 4.20892820
3.05885860 3.48504540 6.79324150
3.52885340 5.45191710 5.05197910
3.33117090 2.19837020 5.79626960
6.15445930 3.02606020 4.50897670
2.90967050 5.10604200 6.53933720
4.95820740 5.90773290 4.36065940
3.45113770 0.99420360 6.65242280
2.21636310 2.10850690 4.81474280
6.63001330 2.35456640 3.27141920
7.12579880 2.87216330 5.62425390
1.47520970 5.49250160 6.54181880
3.68202620 5.81886000 7.59779140
3.45135650 9.08379190 4.98177160
4.67270670 6.41698380 3.00030500
5.58654570 6.91949710 5.25092550
3.16507080 8.49990580 5.36279180
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1333
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3715267E+03 (-0.1432427E+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 = 1107.94762586
-Hartree energ DENC = -2899.02862192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18243496
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00053329
eigenvalues EBANDS = -270.29900276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.52672084 eV
energy without entropy = 371.52725412 energy(sigma->0) = 371.52689860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3681032E+03 (-0.3555885E+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 = 1107.94762586
-Hartree energ DENC = -2899.02862192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18243496
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00924552
eigenvalues EBANDS = -638.41200044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42350196 eV
energy without entropy = 3.41425644 energy(sigma->0) = 3.42042012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9990086E+02 (-0.9958005E+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 = 1107.94762586
-Hartree energ DENC = -2899.02862192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18243496
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01551583
eigenvalues EBANDS = -738.31912888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47735616 eV
energy without entropy = -96.49287199 energy(sigma->0) = -96.48252810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4620112E+01 (-0.4607751E+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 = 1107.94762586
-Hartree energ DENC = -2899.02862192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18243496
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01981252
eigenvalues EBANDS = -742.94353714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09746774 eV
energy without entropy = -101.11728026 energy(sigma->0) = -101.10407191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9384539E-01 (-0.9378788E-01)
number of electron 49.9999932 magnetization
augmentation part 2.6922950 magnetization
Broyden mixing:
rms(total) = 0.22671E+01 rms(broyden)= 0.22662E+01
rms(prec ) = 0.27684E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -2899.02862192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18243496
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01948923
eigenvalues EBANDS = -743.03705925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19131313 eV
energy without entropy = -101.21080236 energy(sigma->0) = -101.19780954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8613406E+01 (-0.3060195E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1261679 magnetization
Broyden mixing:
rms(total) = 0.11878E+01 rms(broyden)= 0.11875E+01
rms(prec ) = 0.13198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3000.52248595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.98730796
PAW double counting = 3155.97445015 -3094.35497344
entropy T*S EENTRO = 0.02156237
eigenvalues EBANDS = -638.26654544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57790729 eV
energy without entropy = -92.59946967 energy(sigma->0) = -92.58509475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8523037E+00 (-0.1736552E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0393242 magnetization
Broyden mixing:
rms(total) = 0.47953E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1157 1.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3027.17678911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16321618
PAW double counting = 4874.84457830 -4813.35148295
entropy T*S EENTRO = 0.01924419
eigenvalues EBANDS = -612.80714724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72560357 eV
energy without entropy = -91.74484776 energy(sigma->0) = -91.73201830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3717740E+00 (-0.5314133E-01)
number of electron 49.9999945 magnetization
augmentation part 2.0589686 magnetization
Broyden mixing:
rms(total) = 0.16302E+00 rms(broyden)= 0.16301E+00
rms(prec ) = 0.22200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
2.1961 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3042.70167799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44654635
PAW double counting = 5642.73764359 -5581.25422030
entropy T*S EENTRO = 0.01663286
eigenvalues EBANDS = -598.18153111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35382953 eV
energy without entropy = -91.37046239 energy(sigma->0) = -91.35937381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8164714E-01 (-0.1306740E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0611090 magnetization
Broyden mixing:
rms(total) = 0.41922E-01 rms(broyden)= 0.41901E-01
rms(prec ) = 0.84847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
2.4285 1.0990 1.0990 1.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3058.46256690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44404511
PAW double counting = 5943.91925774 -5882.49024144
entropy T*S EENTRO = 0.01604817
eigenvalues EBANDS = -583.28150212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27218239 eV
energy without entropy = -91.28823056 energy(sigma->0) = -91.27753178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8649615E-02 (-0.4142525E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0509250 magnetization
Broyden mixing:
rms(total) = 0.29330E-01 rms(broyden)= 0.29320E-01
rms(prec ) = 0.52781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
2.5020 2.5020 0.9582 1.1671 1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3068.08844013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82016723
PAW double counting = 5959.54352033 -5898.12806533
entropy T*S EENTRO = 0.01655364
eigenvalues EBANDS = -574.01004557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26353277 eV
energy without entropy = -91.28008642 energy(sigma->0) = -91.26905066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4360313E-02 (-0.1215477E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0577599 magnetization
Broyden mixing:
rms(total) = 0.14509E-01 rms(broyden)= 0.14501E-01
rms(prec ) = 0.29771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
2.7424 2.0239 1.6630 0.9619 1.1688 1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3069.73446178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74147809
PAW double counting = 5878.18491038 -5816.72352247
entropy T*S EENTRO = 0.01681580
eigenvalues EBANDS = -572.33589016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26789309 eV
energy without entropy = -91.28470889 energy(sigma->0) = -91.27349835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2738663E-02 (-0.2381463E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0570551 magnetization
Broyden mixing:
rms(total) = 0.92086E-02 rms(broyden)= 0.92079E-02
rms(prec ) = 0.18812E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7995
3.6700 2.5514 2.0739 1.1563 1.1563 0.9558 1.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3072.49952514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84191613
PAW double counting = 5901.16621430 -5839.70570496
entropy T*S EENTRO = 0.01667650
eigenvalues EBANDS = -569.67298563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27063175 eV
energy without entropy = -91.28730825 energy(sigma->0) = -91.27619058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4045800E-02 (-0.1748552E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0558232 magnetization
Broyden mixing:
rms(total) = 0.52989E-02 rms(broyden)= 0.52964E-02
rms(prec ) = 0.96228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7231
3.7324 2.3756 2.2480 0.9391 1.1250 1.1250 1.1198 1.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3074.35748277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85640949
PAW double counting = 5896.22508825 -5834.76022961
entropy T*S EENTRO = 0.01663938
eigenvalues EBANDS = -567.83787935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27467755 eV
energy without entropy = -91.29131693 energy(sigma->0) = -91.28022401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2338798E-02 (-0.4854856E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0565151 magnetization
Broyden mixing:
rms(total) = 0.33124E-02 rms(broyden)= 0.33108E-02
rms(prec ) = 0.63981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8532
5.0355 2.4675 2.4675 0.9148 1.0282 1.2352 1.2352 1.1475 1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3074.63786087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85486601
PAW double counting = 5897.84078798 -5836.37617223
entropy T*S EENTRO = 0.01686780
eigenvalues EBANDS = -567.55828209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27701635 eV
energy without entropy = -91.29388415 energy(sigma->0) = -91.28263895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2243696E-02 (-0.3883702E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0555070 magnetization
Broyden mixing:
rms(total) = 0.30398E-02 rms(broyden)= 0.30381E-02
rms(prec ) = 0.46386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
5.8429 2.7443 2.1704 1.9653 1.1253 1.1253 0.9357 0.9357 1.0019 1.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3075.09193857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86407822
PAW double counting = 5903.72328721 -5842.26268808
entropy T*S EENTRO = 0.01690646
eigenvalues EBANDS = -567.11168235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27926004 eV
energy without entropy = -91.29616650 energy(sigma->0) = -91.28489553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1032624E-02 (-0.1163394E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0556393 magnetization
Broyden mixing:
rms(total) = 0.13424E-02 rms(broyden)= 0.13419E-02
rms(prec ) = 0.23962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
6.8487 3.1491 2.5402 1.9622 1.2258 0.9475 0.9998 1.1662 1.1662 1.0680
1.0680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3075.04857736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85529374
PAW double counting = 5900.64696958 -5839.18531949
entropy T*S EENTRO = 0.01682846
eigenvalues EBANDS = -567.14826467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28029267 eV
energy without entropy = -91.29712113 energy(sigma->0) = -91.28590216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8438804E-03 (-0.1391865E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0559491 magnetization
Broyden mixing:
rms(total) = 0.15443E-02 rms(broyden)= 0.15434E-02
rms(prec ) = 0.20445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0078
7.0537 3.4471 2.5500 2.1458 1.6304 1.0578 1.0578 1.1506 1.1506 0.9647
0.9647 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3075.00480991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85215288
PAW double counting = 5900.39517101 -5838.93242268
entropy T*S EENTRO = 0.01677242
eigenvalues EBANDS = -567.19077732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28113655 eV
energy without entropy = -91.29790896 energy(sigma->0) = -91.28672735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2084851E-03 (-0.3300167E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0558706 magnetization
Broyden mixing:
rms(total) = 0.68012E-03 rms(broyden)= 0.67970E-03
rms(prec ) = 0.88664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
7.1035 3.4841 2.4079 2.4079 1.5112 1.0874 1.0874 1.1134 1.1134 1.0396
1.0396 0.9164 0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3074.98715257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85087524
PAW double counting = 5899.25872462 -5837.79583574
entropy T*S EENTRO = 0.01683903
eigenvalues EBANDS = -567.20757267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28134503 eV
energy without entropy = -91.29818406 energy(sigma->0) = -91.28695804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5944449E-04 (-0.1743386E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0559299 magnetization
Broyden mixing:
rms(total) = 0.65992E-03 rms(broyden)= 0.65953E-03
rms(prec ) = 0.86421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9679
7.4672 4.0225 2.5330 2.3632 1.7555 1.0646 1.0646 1.1487 1.1487 1.0885
1.0885 0.9190 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3074.97029934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84986805
PAW double counting = 5898.83991169 -5837.37683787
entropy T*S EENTRO = 0.01684793
eigenvalues EBANDS = -567.22367200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28140448 eV
energy without entropy = -91.29825241 energy(sigma->0) = -91.28702045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.6282196E-04 (-0.6537014E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0558317 magnetization
Broyden mixing:
rms(total) = 0.31048E-03 rms(broyden)= 0.31030E-03
rms(prec ) = 0.42770E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9821
7.6787 4.5131 2.6839 2.5133 1.9389 1.1077 1.1077 1.1633 1.1633 1.0991
1.0991 0.9225 0.9225 0.9093 0.9093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3074.97900208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85088178
PAW double counting = 5899.49653235 -5838.03365938
entropy T*S EENTRO = 0.01682770
eigenvalues EBANDS = -567.21582473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28146730 eV
energy without entropy = -91.29829500 energy(sigma->0) = -91.28707653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2739297E-04 (-0.5745784E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0557891 magnetization
Broyden mixing:
rms(total) = 0.19578E-03 rms(broyden)= 0.19547E-03
rms(prec ) = 0.26153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
7.7849 4.7350 2.8183 2.5212 1.9404 1.0394 1.0394 1.3492 1.1091 1.1091
1.1486 1.1486 0.9830 0.9830 0.9287 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3074.97991236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85111461
PAW double counting = 5899.52422913 -5838.06130715
entropy T*S EENTRO = 0.01681295
eigenvalues EBANDS = -567.21520893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28149469 eV
energy without entropy = -91.29830765 energy(sigma->0) = -91.28709901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1088867E-04 (-0.1287939E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0557827 magnetization
Broyden mixing:
rms(total) = 0.95131E-04 rms(broyden)= 0.95098E-04
rms(prec ) = 0.12831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
7.9772 4.9961 3.0422 2.6360 2.1506 1.8694 1.1156 1.1156 1.1587 1.1587
1.1000 1.1000 0.9965 0.9965 0.9438 0.9438 0.8374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3074.98027040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85117021
PAW double counting = 5899.50860258 -5838.04577506
entropy T*S EENTRO = 0.01682418
eigenvalues EBANDS = -567.21483415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28150558 eV
energy without entropy = -91.29832976 energy(sigma->0) = -91.28711364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5397339E-05 (-0.1914579E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0557827 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.94762586
-Hartree energ DENC = -3074.98151294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85120502
PAW double counting = 5899.52274333 -5838.05998412
entropy T*S EENTRO = 0.01683178
eigenvalues EBANDS = -567.21357110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28151098 eV
energy without entropy = -91.29834275 energy(sigma->0) = -91.28712157
--------------------------------------------------------------------------------------------------------
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 -79.7340 2 -79.7165 3 -79.6510 4 -79.7530 5 -93.0995
6 -93.1707 7 -93.1678 8 -93.1537 9 -39.6549 10 -39.6274
11 -39.7185 12 -39.6491 13 -39.7571 14 -39.7496 15 -40.5532
16 -39.7554 17 -39.6848 18 -40.5499
E-fermi : -5.7275 XC(G=0): -2.5779 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3583 2.00000
2 -23.8203 2.00000
3 -23.7792 2.00000
4 -23.2531 2.00000
5 -14.2297 2.00000
6 -13.1091 2.00000
7 -12.9450 2.00000
8 -11.0226 2.00000
9 -10.3818 2.00000
10 -9.6289 2.00000
11 -9.3766 2.00000
12 -9.3065 2.00000
13 -9.1962 2.00000
14 -9.0561 2.00000
15 -8.7409 2.00000
16 -8.6446 2.00000
17 -8.1277 2.00000
18 -7.6837 2.00000
19 -7.5088 2.00000
20 -7.2238 2.00000
21 -7.0152 2.00000
22 -6.8985 2.00000
23 -6.2796 2.00067
24 -6.1230 2.01717
25 -5.8838 1.97041
26 0.1954 0.00000
27 0.3531 0.00000
28 0.5602 0.00000
29 0.5880 0.00000
30 0.6992 0.00000
31 1.1693 0.00000
32 1.3861 0.00000
33 1.5178 0.00000
34 1.5574 0.00000
35 1.7661 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3587 2.00000
2 -23.8208 2.00000
3 -23.7796 2.00000
4 -23.2537 2.00000
5 -14.2299 2.00000
6 -13.1095 2.00000
7 -12.9453 2.00000
8 -11.0231 2.00000
9 -10.3805 2.00000
10 -9.6301 2.00000
11 -9.3764 2.00000
12 -9.3082 2.00000
13 -9.1978 2.00000
14 -9.0562 2.00000
15 -8.7400 2.00000
16 -8.6456 2.00000
17 -8.1281 2.00000
18 -7.6850 2.00000
19 -7.5101 2.00000
20 -7.2238 2.00000
21 -7.0163 2.00000
22 -6.8991 2.00000
23 -6.2795 2.00067
24 -6.1225 2.01733
25 -5.8893 1.98461
26 0.3059 0.00000
27 0.3415 0.00000
28 0.4986 0.00000
29 0.7064 0.00000
30 0.7854 0.00000
31 0.9670 0.00000
32 1.2928 0.00000
33 1.4948 0.00000
34 1.5569 0.00000
35 1.7279 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3587 2.00000
2 -23.8208 2.00000
3 -23.7797 2.00000
4 -23.2537 2.00000
5 -14.2292 2.00000
6 -13.1112 2.00000
7 -12.9465 2.00000
8 -11.0227 2.00000
9 -10.3148 2.00000
10 -9.6837 2.00000
11 -9.5034 2.00000
12 -9.3452 2.00000
13 -9.2341 2.00000
14 -8.8383 2.00000
15 -8.7364 2.00000
16 -8.6393 2.00000
17 -8.1581 2.00000
18 -7.6839 2.00000
19 -7.5082 2.00000
20 -7.2192 2.00000
21 -7.0267 2.00000
22 -6.9067 2.00000
23 -6.2760 2.00073
24 -6.1229 2.01722
25 -5.8866 1.97770
26 0.2686 0.00000
27 0.2969 0.00000
28 0.5027 0.00000
29 0.5674 0.00000
30 0.9500 0.00000
31 0.9932 0.00000
32 1.3458 0.00000
33 1.5875 0.00000
34 1.7251 0.00000
35 1.8149 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3587 2.00000
2 -23.8208 2.00000
3 -23.7796 2.00000
4 -23.2538 2.00000
5 -14.2299 2.00000
6 -13.1094 2.00000
7 -12.9452 2.00000
8 -11.0232 2.00000
9 -10.3818 2.00000
10 -9.6294 2.00000
11 -9.3771 2.00000
12 -9.3071 2.00000
13 -9.1967 2.00000
14 -9.0568 2.00000
15 -8.7416 2.00000
16 -8.6443 2.00000
17 -8.1285 2.00000
18 -7.6845 2.00000
19 -7.5096 2.00000
20 -7.2248 2.00000
21 -7.0145 2.00000
22 -6.8994 2.00000
23 -6.2818 2.00063
24 -6.1231 2.01717
25 -5.8854 1.97469
26 0.2397 0.00000
27 0.4610 0.00000
28 0.5259 0.00000
29 0.6922 0.00000
30 0.7040 0.00000
31 0.7992 0.00000
32 1.3526 0.00000
33 1.4555 0.00000
34 1.7123 0.00000
35 1.7654 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3586 2.00000
2 -23.8209 2.00000
3 -23.7796 2.00000
4 -23.2537 2.00000
5 -14.2292 2.00000
6 -13.1113 2.00000
7 -12.9464 2.00000
8 -11.0226 2.00000
9 -10.3131 2.00000
10 -9.6839 2.00000
11 -9.5038 2.00000
12 -9.3460 2.00000
13 -9.2355 2.00000
14 -8.8373 2.00000
15 -8.7353 2.00000
16 -8.6398 2.00000
17 -8.1577 2.00000
18 -7.6842 2.00000
19 -7.5086 2.00000
20 -7.2185 2.00000
21 -7.0272 2.00000
22 -6.9064 2.00000
23 -6.2753 2.00075
24 -6.1219 2.01749
25 -5.8914 1.98967
26 0.2938 0.00000
27 0.3627 0.00000
28 0.4862 0.00000
29 0.6687 0.00000
30 0.9427 0.00000
31 1.0419 0.00000
32 1.3971 0.00000
33 1.4216 0.00000
34 1.5297 0.00000
35 1.6580 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3587 2.00000
2 -23.8207 2.00000
3 -23.7797 2.00000
4 -23.2537 2.00000
5 -14.2292 2.00000
6 -13.1112 2.00000
7 -12.9465 2.00000
8 -11.0226 2.00000
9 -10.3145 2.00000
10 -9.6837 2.00000
11 -9.5035 2.00000
12 -9.3452 2.00000
13 -9.2343 2.00000
14 -8.8382 2.00000
15 -8.7365 2.00000
16 -8.6387 2.00000
17 -8.1584 2.00000
18 -7.6840 2.00000
19 -7.5082 2.00000
20 -7.2192 2.00000
21 -7.0256 2.00000
22 -6.9065 2.00000
23 -6.2776 2.00070
24 -6.1222 2.01741
25 -5.8874 1.97978
26 0.2163 0.00000
27 0.3538 0.00000
28 0.5757 0.00000
29 0.6383 0.00000
30 0.9220 0.00000
31 1.1199 0.00000
32 1.2734 0.00000
33 1.4368 0.00000
34 1.4960 0.00000
35 1.7464 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3587 2.00000
2 -23.8208 2.00000
3 -23.7795 2.00000
4 -23.2538 2.00000
5 -14.2299 2.00000
6 -13.1095 2.00000
7 -12.9452 2.00000
8 -11.0232 2.00000
9 -10.3802 2.00000
10 -9.6303 2.00000
11 -9.3764 2.00000
12 -9.3082 2.00000
13 -9.1978 2.00000
14 -9.0565 2.00000
15 -8.7399 2.00000
16 -8.6449 2.00000
17 -8.1285 2.00000
18 -7.6846 2.00000
19 -7.5101 2.00000
20 -7.2239 2.00000
21 -7.0151 2.00000
22 -6.8991 2.00000
23 -6.2809 2.00065
24 -6.1216 2.01758
25 -5.8906 1.98777
26 0.2705 0.00000
27 0.4305 0.00000
28 0.4968 0.00000
29 0.7255 0.00000
30 0.9277 0.00000
31 0.9682 0.00000
32 1.1949 0.00000
33 1.3570 0.00000
34 1.6543 0.00000
35 1.6851 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3582 2.00000
2 -23.8204 2.00000
3 -23.7793 2.00000
4 -23.2533 2.00000
5 -14.2291 2.00000
6 -13.1111 2.00000
7 -12.9462 2.00000
8 -11.0222 2.00000
9 -10.3127 2.00000
10 -9.6837 2.00000
11 -9.5036 2.00000
12 -9.3456 2.00000
13 -9.2356 2.00000
14 -8.8368 2.00000
15 -8.7350 2.00000
16 -8.6389 2.00000
17 -8.1578 2.00000
18 -7.6836 2.00000
19 -7.5081 2.00000
20 -7.2176 2.00000
21 -7.0255 2.00000
22 -6.9056 2.00000
23 -6.2761 2.00073
24 -6.1205 2.01789
25 -5.8918 1.99059
26 0.2330 0.00000
27 0.3965 0.00000
28 0.5357 0.00000
29 0.6852 0.00000
30 1.0804 0.00000
31 1.1851 0.00000
32 1.3791 0.00000
33 1.4332 0.00000
34 1.5140 0.00000
35 1.6654 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
13.690 -16.775 -0.025 -0.020 -0.001 0.031 0.025 0.002
-16.775 20.584 0.032 0.025 0.002 -0.040 -0.032 -0.002
-0.025 0.032 -10.246 0.013 -0.040 12.657 -0.017 0.053
-0.020 0.025 0.013 -10.257 0.063 -0.017 12.671 -0.084
-0.001 0.002 -0.040 0.063 -10.363 0.053 -0.084 12.813
0.031 -0.040 12.657 -0.017 0.053 -15.554 0.023 -0.071
0.025 -0.032 -0.017 12.671 -0.084 0.023 -15.572 0.113
0.002 -0.002 0.053 -0.084 12.813 -0.071 0.113 -15.764
total augmentation occupancy for first ion, spin component: 1
3.028 0.584 0.087 0.069 0.002 0.035 0.028 0.001
0.584 0.140 0.080 0.064 0.004 0.016 0.013 0.001
0.087 0.080 2.255 -0.033 0.080 0.269 -0.019 0.054
0.069 0.064 -0.033 2.293 -0.123 -0.019 0.286 -0.085
0.002 0.004 0.080 -0.123 2.498 0.054 -0.085 0.430
0.035 0.016 0.269 -0.019 0.054 0.036 -0.006 0.016
0.028 0.013 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.001 0.001 0.054 -0.085 0.430 0.016 -0.024 0.082
------------------------ 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 335.41088 1126.42285 -353.88823 -65.09677 -131.91042 -707.10972
Hartree 988.89158 1605.26151 480.82513 -49.05819 -87.26877 -458.35644
E(xc) -204.48881 -204.09506 -204.87697 0.06111 -0.17286 -0.63228
Local -1899.14710 -3293.16496 -716.93013 115.87776 212.69357 1141.47283
n-local 14.93071 14.86769 15.76943 -1.16390 0.87266 0.82458
augment 7.40457 7.01526 7.87194 0.08689 0.07630 0.76384
Kinetic 746.60147 734.25450 760.74234 -0.76484 5.56139 23.03714
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8636315 -1.9051524 -2.9534396 -0.0579472 -0.1481315 -0.0000605
in kB -4.5880454 -3.0523919 -4.7319340 -0.0928416 -0.2373329 -0.0000970
external PRESSURE = -4.1241238 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.174E+03 0.604E+02 0.354E+02 -.184E+03 -.686E+02 0.731E+00 0.102E+02 0.796E+01 0.172E-03 0.137E-03 0.179E-04
-.188E+03 -.681E+02 0.108E+03 0.204E+03 0.743E+02 -.116E+03 -.164E+02 -.632E+01 0.881E+01 0.207E-04 -.143E-03 -.255E-04
0.988E+02 0.604E+02 -.212E+03 -.101E+03 -.672E+02 0.235E+03 0.203E+01 0.683E+01 -.235E+02 -.353E-04 -.139E-03 0.317E-03
0.127E+03 -.121E+03 0.813E+02 -.142E+03 0.119E+03 -.967E+02 0.155E+02 0.195E+01 0.154E+02 0.113E-03 0.158E-03 -.762E-05
0.103E+03 0.151E+03 -.151E+02 -.106E+03 -.153E+03 0.150E+02 0.224E+01 0.265E+01 0.208E+00 -.754E-03 0.652E-03 0.104E-02
-.164E+03 0.926E+02 0.392E+02 0.167E+03 -.942E+02 -.390E+02 -.322E+01 0.155E+01 -.109E+00 0.640E-03 0.219E-03 -.166E-03
0.100E+03 -.112E+03 -.129E+03 -.101E+03 0.114E+03 0.130E+03 0.878E+00 -.192E+01 -.164E+01 0.125E-03 -.998E-03 0.271E-03
-.495E+02 -.163E+03 0.747E+02 0.503E+02 0.166E+03 -.752E+02 -.824E+00 -.319E+01 0.629E+00 -.300E-04 0.751E-04 -.344E-04
0.545E+01 0.419E+02 -.302E+02 -.523E+01 -.445E+02 0.322E+02 -.274E+00 0.263E+01 -.186E+01 -.276E-04 -.960E-05 0.310E-04
0.439E+02 0.193E+02 0.287E+02 -.463E+02 -.195E+02 -.308E+02 0.237E+01 0.180E+00 0.209E+01 -.162E-04 0.170E-05 0.362E-04
-.274E+02 0.266E+02 0.405E+02 0.284E+02 -.281E+02 -.431E+02 -.103E+01 0.145E+01 0.267E+01 0.247E-04 0.396E-05 -.121E-04
-.434E+02 0.135E+02 -.291E+02 0.455E+02 -.138E+02 0.315E+02 -.207E+01 0.322E+00 -.238E+01 0.190E-04 0.106E-04 -.111E-04
0.491E+02 -.200E+02 -.120E+02 -.522E+02 0.208E+02 0.120E+02 0.310E+01 -.830E+00 -.212E-02 0.919E-05 -.196E-04 0.329E-04
-.114E+02 -.293E+02 -.456E+02 0.130E+02 0.307E+02 0.479E+02 -.163E+01 -.150E+01 -.225E+01 -.257E-06 -.127E-04 0.238E-04
-.100E+01 -.138E+02 0.140E+02 0.287E+01 0.175E+02 -.165E+02 -.190E+01 -.388E+01 0.253E+01 0.113E-04 -.170E-04 0.316E-04
0.367E+01 -.276E+02 0.480E+02 -.434E+01 0.288E+02 -.510E+02 0.619E+00 -.110E+01 0.299E+01 0.748E-05 0.184E-04 -.248E-04
-.278E+02 -.411E+02 -.186E+02 0.292E+02 0.433E+02 0.204E+02 -.133E+01 -.216E+01 -.191E+01 -.269E-04 0.220E-04 -.222E-05
0.167E+02 0.565E+01 -.105E+02 -.186E+02 -.944E+01 0.130E+02 0.191E+01 0.386E+01 -.254E+01 0.349E-04 0.301E-04 0.104E-04
-----------------------------------------------------------------------------------------------
-.614E+00 -.106E+02 -.705E+01 -.249E-13 -.178E-13 -.622E-13 0.623E+00 0.107E+02 0.705E+01 0.287E-03 -.110E-04 0.153E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72331 2.35614 4.95294 0.216593 -0.013785 -0.142243
5.98010 4.63289 4.20893 -0.020794 -0.093885 0.006466
3.05886 3.48505 6.79324 0.031003 0.017788 0.014972
3.52885 5.45192 5.05198 0.050434 0.173471 -0.084252
3.33117 2.19837 5.79627 -0.075675 -0.029509 0.105337
6.15446 3.02606 4.50898 -0.069882 -0.011950 0.087846
2.90967 5.10604 6.53934 0.009045 -0.037376 0.030323
4.95821 5.90773 4.36066 -0.050225 0.014218 0.081192
3.45114 0.99420 6.65242 -0.058269 0.010133 0.045894
2.21636 2.10851 4.81474 -0.011665 -0.073265 -0.014055
6.63001 2.35457 3.27142 -0.040111 0.010845 -0.002073
7.12580 2.87216 5.62425 0.041904 -0.025221 0.019556
1.47521 5.49250 6.54182 -0.005855 -0.007666 -0.001823
3.68203 5.81886 7.59779 -0.030081 -0.017085 -0.019681
3.45136 9.08379 4.98177 -0.039847 -0.109668 0.033704
4.67271 6.41698 3.00030 -0.053731 0.077936 -0.038786
5.58655 6.91950 5.25093 0.087423 0.038805 -0.046728
3.16507 8.49991 5.36279 0.019732 0.076214 -0.075652
-----------------------------------------------------------------------------------
total drift: 0.009835 0.009790 -0.002415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2815109783 eV
energy without entropy= -91.2983427538 energy(sigma->0) = -91.28712157
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.221
2 1.236 2.975 0.005 4.216
3 1.240 2.963 0.006 4.209
4 1.239 2.966 0.005 4.210
5 0.673 0.958 0.308 1.940
6 0.671 0.954 0.308 1.933
7 0.675 0.959 0.302 1.936
8 0.675 0.958 0.304 1.937
9 0.153 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 161.796
User time (sec): 160.944
System time (sec): 0.852
Elapsed time (sec): 161.973
Maximum memory used (kb): 886416.
Average memory used (kb): N/A
Minor page faults: 140596
Major page faults: 0
Voluntary context switches: 3348