iterations/neb0_image04_iter36_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:08:43
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 0.471 0.230 0.483- 5 1.64 6 1.64
2 0.528 0.478 0.398- 6 1.64 8 1.66
3 0.334 0.373 0.657- 5 1.62 7 1.66
4 0.332 0.620 0.577- 18 0.95 7 1.64
5 0.333 0.236 0.572- 10 1.48 9 1.48 3 1.62 1 1.64
6 0.591 0.331 0.437- 12 1.49 11 1.50 1 1.64 2 1.64
7 0.278 0.524 0.698- 14 1.49 13 1.49 4 1.64 3 1.66
8 0.516 0.644 0.403- 17 1.48 16 1.48 15 1.51 2 1.66
9 0.331 0.119 0.663- 5 1.48
10 0.216 0.233 0.482- 5 1.48
11 0.659 0.253 0.329- 6 1.50
12 0.689 0.334 0.549- 6 1.49
13 0.130 0.522 0.705- 7 1.49
14 0.340 0.562 0.828- 7 1.49
15 0.392 0.730 0.403- 8 1.51
16 0.569 0.688 0.272- 8 1.48
17 0.587 0.684 0.527- 8 1.48
18 0.314 0.709 0.549- 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)
0.470508900 0.229822650 0.483093400
0.528193480 0.477943240 0.397770600
0.333744830 0.373170320 0.657340070
0.332301760 0.620448740 0.577340300
0.332982770 0.235889660 0.571800960
0.590580880 0.331334670 0.436808080
0.278497640 0.523909580 0.697834960
0.515816720 0.643861130 0.403306510
0.330571720 0.119083800 0.662557870
0.215888890 0.233486570 0.482023330
0.659483710 0.253430410 0.328879720
0.689098870 0.334453130 0.548956950
0.129564090 0.522420810 0.704638370
0.340419850 0.562119660 0.827921980
0.392167370 0.730015090 0.402807610
0.568963500 0.688219140 0.272092730
0.586931290 0.683706960 0.526947620
0.314369880 0.709202390 0.548936950
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)
0.47050890 0.22982265 0.48309340
0.52819348 0.47794324 0.39777060
0.33374483 0.37317032 0.65734007
0.33230176 0.62044874 0.57734030
0.33298277 0.23588966 0.57180096
0.59058088 0.33133467 0.43680808
0.27849764 0.52390958 0.69783496
0.51581672 0.64386113 0.40330651
0.33057172 0.11908380 0.66255787
0.21588889 0.23348657 0.48202333
0.65948371 0.25343041 0.32887972
0.68909887 0.33445313 0.54895695
0.12956409 0.52242081 0.70463837
0.34041985 0.56211966 0.82792198
0.39216737 0.73001509 0.40280761
0.56896350 0.68821914 0.27209273
0.58693129 0.68370696 0.52694762
0.31436988 0.70920239 0.54893695
position of ions in cartesian coordinates (Angst):
4.70508900 2.29822650 4.83093400
5.28193480 4.77943240 3.97770600
3.33744830 3.73170320 6.57340070
3.32301760 6.20448740 5.77340300
3.32982770 2.35889660 5.71800960
5.90580880 3.31334670 4.36808080
2.78497640 5.23909580 6.97834960
5.15816720 6.43861130 4.03306510
3.30571720 1.19083800 6.62557870
2.15888890 2.33486570 4.82023330
6.59483710 2.53430410 3.28879720
6.89098870 3.34453130 5.48956950
1.29564090 5.22420810 7.04638370
3.40419850 5.62119660 8.27921980
3.92167370 7.30015090 4.02807610
5.68963500 6.88219140 2.72092730
5.86931290 6.83706960 5.26947620
3.14369880 7.09202390 5.48936950
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1340
Maximum index for augmentation-charges 4061 (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) : 0.3725004E+03 (-0.1433046E+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 = 1062.90461371
-Hartree energ DENC = -2852.73375683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41361129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01399492
eigenvalues EBANDS = -270.79491374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.50037750 eV
energy without entropy = 372.51437242 energy(sigma->0) = 372.50504247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3677138E+03 (-0.3558255E+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 = 1062.90461371
-Hartree energ DENC = -2852.73375683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41361129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00541957
eigenvalues EBANDS = -638.52812966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.78657606 eV
energy without entropy = 4.78115650 energy(sigma->0) = 4.78476954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9967575E+02 (-0.9932441E+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 = 1062.90461371
-Hartree energ DENC = -2852.73375683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41361129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03185218
eigenvalues EBANDS = -738.23031228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.88917395 eV
energy without entropy = -94.92102612 energy(sigma->0) = -94.89979134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4612593E+01 (-0.4597428E+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 = 1062.90461371
-Hartree energ DENC = -2852.73375683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41361129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02995622
eigenvalues EBANDS = -742.84100967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.50176729 eV
energy without entropy = -99.53172351 energy(sigma->0) = -99.51175270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8760136E-01 (-0.8756726E-01)
number of electron 50.0000098 magnetization
augmentation part 2.6940663 magnetization
Broyden mixing:
rms(total) = 0.22389E+01 rms(broyden)= 0.22379E+01
rms(prec ) = 0.27483E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -2852.73375683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41361129
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02980736
eigenvalues EBANDS = -742.92846217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.58936865 eV
energy without entropy = -99.61917601 energy(sigma->0) = -99.59930443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8640749E+01 (-0.3021793E+01)
number of electron 50.0000084 magnetization
augmentation part 2.1395536 magnetization
Broyden mixing:
rms(total) = 0.11696E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.13057E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
1.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -2955.82046055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.09050754
PAW double counting = 3117.41022291 -3055.84465824
entropy T*S EENTRO = 0.02260918
eigenvalues EBANDS = -636.34660563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.94861988 eV
energy without entropy = -90.97122906 energy(sigma->0) = -90.95615627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8671976E+00 (-0.1793896E+00)
number of electron 50.0000083 magnetization
augmentation part 2.0466856 magnetization
Broyden mixing:
rms(total) = 0.48014E+00 rms(broyden)= 0.48007E+00
rms(prec ) = 0.58959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.1341 1.3932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -2983.19521906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22022556
PAW double counting = 4777.08171069 -4715.66433097
entropy T*S EENTRO = 0.02222600
eigenvalues EBANDS = -610.08579945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08142233 eV
energy without entropy = -90.10364833 energy(sigma->0) = -90.08883099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4009132E+00 (-0.5669205E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0678501 magnetization
Broyden mixing:
rms(total) = 0.16915E+00 rms(broyden)= 0.16914E+00
rms(prec ) = 0.23376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1827 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -2998.31706874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43725798
PAW double counting = 5480.63756254 -5419.22939861
entropy T*S EENTRO = 0.02492306
eigenvalues EBANDS = -595.77355025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68050913 eV
energy without entropy = -89.70543219 energy(sigma->0) = -89.68881682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9540316E-01 (-0.1450595E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0722831 magnetization
Broyden mixing:
rms(total) = 0.43865E-01 rms(broyden)= 0.43840E-01
rms(prec ) = 0.90811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.3570 1.1200 1.1200 1.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3014.60464267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45190359
PAW double counting = 5775.81059263 -5714.45629675
entropy T*S EENTRO = 0.02599136
eigenvalues EBANDS = -580.35241904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58510597 eV
energy without entropy = -89.61109733 energy(sigma->0) = -89.59376976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9234907E-02 (-0.4066254E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0620247 magnetization
Broyden mixing:
rms(total) = 0.31868E-01 rms(broyden)= 0.31855E-01
rms(prec ) = 0.58238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
2.4066 2.4066 0.9533 1.1694 1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3023.45661372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81379181
PAW double counting = 5813.34623435 -5752.00703032
entropy T*S EENTRO = 0.02551717
eigenvalues EBANDS = -571.83753525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57587107 eV
energy without entropy = -89.60138823 energy(sigma->0) = -89.58437679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4213987E-02 (-0.1090671E-02)
number of electron 50.0000082 magnetization
augmentation part 2.0678461 magnetization
Broyden mixing:
rms(total) = 0.13718E-01 rms(broyden)= 0.13711E-01
rms(prec ) = 0.31783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5637
2.6229 2.3669 0.9555 1.1220 1.1574 1.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3025.68192504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77125990
PAW double counting = 5748.14191513 -5686.75676372
entropy T*S EENTRO = 0.02528069
eigenvalues EBANDS = -569.61961692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58008505 eV
energy without entropy = -89.60536575 energy(sigma->0) = -89.58851195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1718388E-02 (-0.2286692E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0669110 magnetization
Broyden mixing:
rms(total) = 0.10687E-01 rms(broyden)= 0.10686E-01
rms(prec ) = 0.22526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
3.1996 2.5849 0.9393 1.3796 1.3796 1.1694 1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3028.20572359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86191328
PAW double counting = 5760.20687870 -5698.82218911
entropy T*S EENTRO = 0.02521966
eigenvalues EBANDS = -567.18766729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58180344 eV
energy without entropy = -89.60702310 energy(sigma->0) = -89.59020999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.5529689E-02 (-0.3560043E-03)
number of electron 50.0000082 magnetization
augmentation part 2.0644548 magnetization
Broyden mixing:
rms(total) = 0.83495E-02 rms(broyden)= 0.83445E-02
rms(prec ) = 0.13507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6991
3.6543 2.3606 2.3606 1.1528 1.1528 0.9487 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3030.37482988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88876945
PAW double counting = 5753.02893555 -5691.63834912
entropy T*S EENTRO = 0.02481843
eigenvalues EBANDS = -565.05644245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58733313 eV
energy without entropy = -89.61215156 energy(sigma->0) = -89.59560594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1768572E-02 (-0.6646440E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0647758 magnetization
Broyden mixing:
rms(total) = 0.51105E-02 rms(broyden)= 0.51099E-02
rms(prec ) = 0.87431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7294
4.4330 2.4167 2.4167 1.1741 1.1741 1.0211 0.9190 1.0048 1.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3030.91373345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90134808
PAW double counting = 5755.66183981 -5694.27000877
entropy T*S EENTRO = 0.02476644
eigenvalues EBANDS = -564.53307871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58910170 eV
energy without entropy = -89.61386814 energy(sigma->0) = -89.59735718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.2453496E-02 (-0.8920790E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0654394 magnetization
Broyden mixing:
rms(total) = 0.30964E-02 rms(broyden)= 0.30918E-02
rms(prec ) = 0.53607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7896
5.3443 2.7008 2.1896 1.3955 1.1473 1.1473 0.9291 1.0167 1.0129 1.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.08473837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89376622
PAW double counting = 5752.27352638 -5690.88152917
entropy T*S EENTRO = 0.02474848
eigenvalues EBANDS = -564.35709364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59155520 eV
energy without entropy = -89.61630368 energy(sigma->0) = -89.59980469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1306979E-02 (-0.1133933E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0656853 magnetization
Broyden mixing:
rms(total) = 0.26588E-02 rms(broyden)= 0.26585E-02
rms(prec ) = 0.40732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
5.9295 2.8748 2.4972 1.8503 1.0628 1.0628 1.1719 1.1719 1.1698 0.9420
0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.08467171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88520975
PAW double counting = 5751.04068141 -5689.64799245
entropy T*S EENTRO = 0.02470368
eigenvalues EBANDS = -564.35055777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59286218 eV
energy without entropy = -89.61756586 energy(sigma->0) = -89.60109674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1165358E-02 (-0.2087150E-04)
number of electron 50.0000082 magnetization
augmentation part 2.0656663 magnetization
Broyden mixing:
rms(total) = 0.10022E-02 rms(broyden)= 0.10004E-02
rms(prec ) = 0.16125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9258
6.7028 3.2966 2.5158 2.1249 1.0500 1.0500 1.1277 1.1277 1.2050 0.9262
0.9911 0.9911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.16174562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88472635
PAW double counting = 5754.42284536 -5693.03095612
entropy T*S EENTRO = 0.02466291
eigenvalues EBANDS = -564.27332532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59402753 eV
energy without entropy = -89.61869045 energy(sigma->0) = -89.60224851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2918135E-03 (-0.4253284E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0654243 magnetization
Broyden mixing:
rms(total) = 0.11611E-02 rms(broyden)= 0.11606E-02
rms(prec ) = 0.15578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
7.0657 3.5750 2.6005 2.1628 1.0551 1.0551 1.1306 1.1306 1.1946 1.1946
1.1294 0.9621 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.15460800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88410286
PAW double counting = 5755.00311671 -5693.61179707
entropy T*S EENTRO = 0.02467086
eigenvalues EBANDS = -564.27956960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59431935 eV
energy without entropy = -89.61899021 energy(sigma->0) = -89.60254297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1579084E-03 (-0.1471271E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0653536 magnetization
Broyden mixing:
rms(total) = 0.56653E-03 rms(broyden)= 0.56642E-03
rms(prec ) = 0.79863E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
7.3922 4.0359 2.5710 2.1109 2.1109 1.0695 1.0695 1.1044 1.1044 1.2049
1.2049 1.1215 0.9267 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.14431825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88379115
PAW double counting = 5755.13329153 -5693.74181788
entropy T*S EENTRO = 0.02469104
eigenvalues EBANDS = -564.28987975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59447726 eV
energy without entropy = -89.61916829 energy(sigma->0) = -89.60270760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.1083257E-03 (-0.3765734E-05)
number of electron 50.0000082 magnetization
augmentation part 2.0654336 magnetization
Broyden mixing:
rms(total) = 0.83288E-03 rms(broyden)= 0.83214E-03
rms(prec ) = 0.10668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
7.5362 4.2297 2.5792 2.5792 1.8522 1.1149 1.1149 1.1460 1.1460 1.1873
1.1873 1.2062 0.9242 0.8777 0.8777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.12019079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88306303
PAW double counting = 5754.42917700 -5693.03747548
entropy T*S EENTRO = 0.02470970
eigenvalues EBANDS = -564.31363394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59458558 eV
energy without entropy = -89.61929528 energy(sigma->0) = -89.60282215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1671126E-04 (-0.4722639E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0654300 magnetization
Broyden mixing:
rms(total) = 0.33986E-03 rms(broyden)= 0.33980E-03
rms(prec ) = 0.43688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9493
7.6813 4.5091 2.5829 2.5829 1.8957 1.2330 1.2330 1.1332 1.1332 1.1420
1.1420 1.1677 0.9551 0.9551 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.12018414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88289393
PAW double counting = 5754.26251603 -5692.87089510
entropy T*S EENTRO = 0.02470264
eigenvalues EBANDS = -564.31340055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59460229 eV
energy without entropy = -89.61930493 energy(sigma->0) = -89.60283651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1144425E-04 (-0.8630036E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0654205 magnetization
Broyden mixing:
rms(total) = 0.24114E-03 rms(broyden)= 0.24050E-03
rms(prec ) = 0.30859E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
7.7383 4.7504 2.7911 2.4986 1.8883 1.1709 1.1709 1.1164 1.1164 1.1593
1.1593 1.3167 1.3167 0.9190 0.9051 0.9120 0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.12057852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88289183
PAW double counting = 5754.24902053 -5692.85739729
entropy T*S EENTRO = 0.02469919
eigenvalues EBANDS = -564.31301438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59461374 eV
energy without entropy = -89.61931293 energy(sigma->0) = -89.60284680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.7415346E-05 (-0.1185484E-06)
number of electron 50.0000082 magnetization
augmentation part 2.0654205 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1062.90461371
-Hartree energ DENC = -3031.12182959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88297059
PAW double counting = 5754.18344845 -5692.79179611
entropy T*S EENTRO = 0.02470095
eigenvalues EBANDS = -564.31188034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59462115 eV
energy without entropy = -89.61932210 energy(sigma->0) = -89.60285480
--------------------------------------------------------------------------------------------------------
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 -79.5132 2 -79.6250 3 -79.7317 4 -80.0481 5 -93.0004
6 -93.0348 7 -93.2535 8 -92.6468 9 -39.6953 10 -39.6410
11 -39.5063 12 -39.4742 13 -39.7946 14 -39.7226 15 -39.4138
16 -39.1882 17 -39.4629 18 -44.5720
E-fermi : -5.6106 XC(G=0): -2.6109 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6251 2.00000
2 -24.0517 2.00000
3 -23.6565 2.00000
4 -23.2549 2.00000
5 -14.3900 2.00000
6 -13.5449 2.00000
7 -12.9238 2.00000
8 -11.5881 2.00000
9 -10.4762 2.00000
10 -10.1651 2.00000
11 -9.4446 2.00000
12 -9.3706 2.00000
13 -8.8814 2.00000
14 -8.8186 2.00000
15 -8.3472 2.00000
16 -8.2513 2.00000
17 -7.9409 2.00000
18 -7.3413 2.00000
19 -7.1275 2.00000
20 -7.0842 2.00000
21 -6.8229 2.00000
22 -6.2135 2.00017
23 -6.1671 2.00060
24 -5.8975 2.06091
25 -5.7575 1.94245
26 -0.0927 0.00000
27 0.1058 0.00000
28 0.3708 0.00000
29 0.6770 0.00000
30 0.8643 0.00000
31 1.1823 0.00000
32 1.3586 0.00000
33 1.5191 0.00000
34 1.6500 0.00000
35 1.7317 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6255 2.00000
2 -24.0523 2.00000
3 -23.6570 2.00000
4 -23.2554 2.00000
5 -14.3903 2.00000
6 -13.5452 2.00000
7 -12.9241 2.00000
8 -11.5887 2.00000
9 -10.4749 2.00000
10 -10.1659 2.00000
11 -9.4459 2.00000
12 -9.3717 2.00000
13 -8.8817 2.00000
14 -8.8177 2.00000
15 -8.3476 2.00000
16 -8.2520 2.00000
17 -7.9420 2.00000
18 -7.3420 2.00000
19 -7.1290 2.00000
20 -7.0857 2.00000
21 -6.8243 2.00000
22 -6.2147 2.00017
23 -6.1644 2.00064
24 -5.8984 2.06053
25 -5.7612 1.95392
26 -0.0482 0.00000
27 0.2366 0.00000
28 0.4087 0.00000
29 0.6491 0.00000
30 0.7660 0.00000
31 0.9964 0.00000
32 1.1965 0.00000
33 1.4796 0.00000
34 1.6867 0.00000
35 1.7494 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6256 2.00000
2 -24.0521 2.00000
3 -23.6570 2.00000
4 -23.2555 2.00000
5 -14.3894 2.00000
6 -13.5456 2.00000
7 -12.9260 2.00000
8 -11.5881 2.00000
9 -10.4712 2.00000
10 -10.1658 2.00000
11 -9.4452 2.00000
12 -9.3792 2.00000
13 -8.8808 2.00000
14 -8.8180 2.00000
15 -8.3492 2.00000
16 -8.2534 2.00000
17 -7.9413 2.00000
18 -7.3428 2.00000
19 -7.1246 2.00000
20 -7.0804 2.00000
21 -6.8209 2.00000
22 -6.2139 2.00017
23 -6.1681 2.00058
24 -5.9054 2.05761
25 -5.7518 1.92376
26 -0.0785 0.00000
27 0.1406 0.00000
28 0.3157 0.00000
29 0.6927 0.00000
30 0.9360 0.00000
31 1.0255 0.00000
32 1.2054 0.00000
33 1.5079 0.00000
34 1.6024 0.00000
35 1.7072 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6256 2.00000
2 -24.0522 2.00000
3 -23.6570 2.00000
4 -23.2554 2.00000
5 -14.3904 2.00000
6 -13.5451 2.00000
7 -12.9242 2.00000
8 -11.5887 2.00000
9 -10.4759 2.00000
10 -10.1657 2.00000
11 -9.4453 2.00000
12 -9.3706 2.00000
13 -8.8829 2.00000
14 -8.8188 2.00000
15 -8.3474 2.00000
16 -8.2517 2.00000
17 -7.9424 2.00000
18 -7.3416 2.00000
19 -7.1287 2.00000
20 -7.0851 2.00000
21 -6.8223 2.00000
22 -6.2164 2.00016
23 -6.1675 2.00059
24 -5.8961 2.06148
25 -5.7588 1.94661
26 -0.0763 0.00000
27 0.2003 0.00000
28 0.4055 0.00000
29 0.5931 0.00000
30 0.8337 0.00000
31 1.1985 0.00000
32 1.2916 0.00000
33 1.3999 0.00000
34 1.5247 0.00000
35 1.7936 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6256 2.00000
2 -24.0523 2.00000
3 -23.6569 2.00000
4 -23.2554 2.00000
5 -14.3894 2.00000
6 -13.5456 2.00000
7 -12.9260 2.00000
8 -11.5883 2.00000
9 -10.4697 2.00000
10 -10.1660 2.00000
11 -9.4461 2.00000
12 -9.3797 2.00000
13 -8.8805 2.00000
14 -8.8166 2.00000
15 -8.3490 2.00000
16 -8.2536 2.00000
17 -7.9419 2.00000
18 -7.3423 2.00000
19 -7.1253 2.00000
20 -7.0809 2.00000
21 -6.8218 2.00000
22 -6.2145 2.00017
23 -6.1647 2.00064
24 -5.9059 2.05740
25 -5.7551 1.93472
26 -0.0431 0.00000
27 0.2365 0.00000
28 0.4097 0.00000
29 0.5901 0.00000
30 0.8317 0.00000
31 1.1624 0.00000
32 1.1833 0.00000
33 1.2931 0.00000
34 1.4811 0.00000
35 1.6951 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6255 2.00000
2 -24.0523 2.00000
3 -23.6570 2.00000
4 -23.2554 2.00000
5 -14.3894 2.00000
6 -13.5456 2.00000
7 -12.9260 2.00000
8 -11.5882 2.00000
9 -10.4707 2.00000
10 -10.1659 2.00000
11 -9.4456 2.00000
12 -9.3787 2.00000
13 -8.8819 2.00000
14 -8.8176 2.00000
15 -8.3490 2.00000
16 -8.2532 2.00000
17 -7.9419 2.00000
18 -7.3421 2.00000
19 -7.1251 2.00000
20 -7.0804 2.00000
21 -6.8196 2.00000
22 -6.2162 2.00016
23 -6.1678 2.00059
24 -5.9035 2.05842
25 -5.7525 1.92620
26 -0.0772 0.00000
27 0.1625 0.00000
28 0.4213 0.00000
29 0.7170 0.00000
30 0.8805 0.00000
31 1.0038 0.00000
32 1.2801 0.00000
33 1.3792 0.00000
34 1.4991 0.00000
35 1.5833 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6256 2.00000
2 -24.0522 2.00000
3 -23.6570 2.00000
4 -23.2554 2.00000
5 -14.3904 2.00000
6 -13.5452 2.00000
7 -12.9242 2.00000
8 -11.5888 2.00000
9 -10.4745 2.00000
10 -10.1660 2.00000
11 -9.4463 2.00000
12 -9.3712 2.00000
13 -8.8826 2.00000
14 -8.8173 2.00000
15 -8.3474 2.00000
16 -8.2519 2.00000
17 -7.9428 2.00000
18 -7.3414 2.00000
19 -7.1292 2.00000
20 -7.0857 2.00000
21 -6.8231 2.00000
22 -6.2168 2.00016
23 -6.1641 2.00065
24 -5.8966 2.06126
25 -5.7619 1.95590
26 -0.0512 0.00000
27 0.2875 0.00000
28 0.4752 0.00000
29 0.6456 0.00000
30 0.8574 0.00000
31 0.9791 0.00000
32 1.2093 0.00000
33 1.3530 0.00000
34 1.5698 0.00000
35 1.6724 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6251 2.00000
2 -24.0518 2.00000
3 -23.6566 2.00000
4 -23.2551 2.00000
5 -14.3892 2.00000
6 -13.5453 2.00000
7 -12.9257 2.00000
8 -11.5881 2.00000
9 -10.4690 2.00000
10 -10.1658 2.00000
11 -9.4461 2.00000
12 -9.3791 2.00000
13 -8.8812 2.00000
14 -8.8159 2.00000
15 -8.3484 2.00000
16 -8.2530 2.00000
17 -7.9421 2.00000
18 -7.3413 2.00000
19 -7.1250 2.00000
20 -7.0801 2.00000
21 -6.8201 2.00000
22 -6.2161 2.00016
23 -6.1639 2.00065
24 -5.9037 2.05833
25 -5.7549 1.93425
26 -0.0491 0.00000
27 0.2527 0.00000
28 0.4575 0.00000
29 0.6131 0.00000
30 0.9515 0.00000
31 1.1426 0.00000
32 1.2542 0.00000
33 1.3075 0.00000
34 1.4266 0.00000
35 1.6403 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
13.649 -16.722 -0.051 -0.020 0.010 0.064 0.026 -0.012
-16.722 20.516 0.064 0.026 -0.013 -0.081 -0.033 0.016
-0.051 0.064 -10.221 0.016 -0.040 12.621 -0.021 0.053
-0.020 0.026 0.016 -10.218 0.061 -0.021 12.616 -0.081
0.010 -0.013 -0.040 0.061 -10.299 0.053 -0.081 12.725
0.064 -0.081 12.621 -0.021 0.053 -15.502 0.029 -0.072
0.026 -0.033 -0.021 12.616 -0.081 0.029 -15.496 0.109
-0.012 0.016 0.053 -0.081 12.725 -0.072 0.109 -15.641
total augmentation occupancy for first ion, spin component: 1
3.016 0.575 0.179 0.071 -0.032 0.072 0.029 -0.013
0.575 0.142 0.164 0.066 -0.032 0.033 0.013 -0.006
0.179 0.164 2.291 -0.024 0.076 0.294 -0.020 0.054
0.071 0.066 -0.024 2.290 -0.126 -0.020 0.290 -0.084
-0.032 -0.032 0.076 -0.126 2.449 0.054 -0.084 0.400
0.072 0.033 0.294 -0.020 0.054 0.043 -0.006 0.015
0.029 0.013 -0.020 0.290 -0.084 -0.006 0.043 -0.023
-0.013 -0.006 0.054 -0.084 0.400 0.015 -0.023 0.073
------------------------ 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 -61.83874 1288.09104 -163.34978 -93.29249 -91.10535 -689.90861
Hartree 720.71889 1648.49867 661.90673 -55.92313 -47.21095 -488.04983
E(xc) -204.74415 -203.64984 -204.79326 -0.06392 -0.21015 -0.54488
Local -1250.02430 -3473.58866 -1094.50790 144.00901 130.00273 1164.36095
n-local 14.52451 15.53305 15.69881 -2.11822 -0.05530 0.90251
augment 8.21255 5.84517 8.30400 0.61713 0.46052 0.42365
Kinetic 764.51198 708.16956 769.33870 9.56687 7.20788 11.12383
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1062016 -3.5679614 0.1303523 2.7952438 -0.9106220 -1.6923705
in kB -1.7723311 -5.7165068 0.2088476 4.4784763 -1.4589780 -2.7114776
external PRESSURE = -2.4266634 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
-----------------------------------------------------------------------------------------------
-.456E+02 0.203E+03 0.651E+02 0.497E+02 -.223E+03 -.735E+02 -.431E+01 0.205E+02 0.832E+01 -.569E-04 0.999E-04 -.481E-04
-.616E+02 -.387E+02 0.142E+03 0.527E+02 0.366E+02 -.151E+03 0.870E+01 0.199E+01 0.858E+01 -.162E-03 -.100E-03 -.506E-03
0.471E+02 0.565E+02 -.159E+03 -.361E+02 -.570E+02 0.168E+03 -.114E+02 0.148E+01 -.901E+01 -.798E-04 -.883E-04 0.458E-04
0.575E+02 -.133E+03 -.626E+01 -.393E+02 0.113E+03 -.616E+01 -.180E+02 0.182E+02 0.130E+02 -.195E-03 0.246E-03 0.352E-03
0.119E+03 0.149E+03 -.172E+02 -.121E+03 -.150E+03 0.168E+02 0.240E+01 0.127E+01 0.102E+00 -.506E-03 0.803E-04 0.330E-03
-.173E+03 0.535E+02 0.467E+02 0.177E+03 -.568E+02 -.452E+02 -.334E+01 0.299E+01 -.147E+01 0.141E-03 0.105E-02 -.475E-03
0.108E+03 -.548E+02 -.154E+03 -.110E+03 0.566E+02 0.157E+03 0.227E+01 -.241E+01 -.251E+01 -.156E-03 -.281E-03 0.337E-03
-.444E+02 -.139E+03 0.630E+02 0.481E+02 0.146E+03 -.641E+02 -.342E+01 -.646E+01 0.914E+00 0.162E-03 -.716E-03 -.231E-03
0.104E+02 0.416E+02 -.298E+02 -.104E+02 -.442E+02 0.319E+02 0.483E-01 0.254E+01 -.197E+01 -.539E-04 -.478E-04 -.397E-06
0.462E+02 0.170E+02 0.263E+02 -.490E+02 -.171E+02 -.284E+02 0.255E+01 0.518E-01 0.197E+01 -.426E-04 -.128E-04 0.139E-04
-.332E+02 0.252E+02 0.357E+02 0.345E+02 -.264E+02 -.381E+02 -.144E+01 0.172E+01 0.214E+01 0.546E-04 -.431E-05 -.450E-04
-.463E+02 0.607E+01 -.276E+02 0.483E+02 -.569E+01 0.300E+02 -.206E+01 0.419E-01 -.232E+01 0.560E-04 0.335E-04 -.231E-04
0.505E+02 -.595E+01 -.158E+02 -.536E+02 0.594E+01 0.160E+02 0.315E+01 0.471E-01 -.141E+00 -.281E-04 -.131E-04 0.442E-04
-.731E+01 -.165E+02 -.493E+02 0.858E+01 0.172E+02 0.520E+02 -.134E+01 -.812E+00 -.277E+01 -.243E-04 0.253E-04 0.392E-04
0.193E+02 -.380E+02 0.252E+02 -.216E+02 0.394E+02 -.258E+02 0.226E+01 -.175E+01 0.153E+00 0.272E-04 0.706E-04 -.440E-04
-.182E+02 -.239E+02 0.395E+02 0.198E+02 0.248E+02 -.423E+02 -.101E+01 -.962E+00 0.279E+01 0.322E-04 -.426E-05 -.339E-04
-.351E+02 -.286E+02 -.247E+02 0.369E+02 0.296E+02 0.273E+02 -.144E+01 -.811E+00 -.269E+01 0.210E-05 -.547E-05 -.323E-04
0.315E+02 -.101E+03 0.218E+02 -.335E+02 0.111E+03 -.248E+02 0.152E+01 -.838E+01 0.291E+01 -.606E-04 0.368E-03 -.794E-04
-----------------------------------------------------------------------------------------------
0.248E+02 -.293E+02 -.180E+02 0.213E-13 0.128E-12 -.355E-13 -.248E+02 0.293E+02 0.180E+02 -.891E-03 0.703E-03 -.356E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70509 2.29823 4.83093 -0.272358 -0.214115 -0.016695
5.28193 4.77943 3.97771 -0.171634 -0.144252 -0.136109
3.33745 3.73170 6.57340 -0.307951 1.019634 0.781318
3.32302 6.20449 5.77340 0.131411 -1.264088 0.546343
3.32983 2.35890 5.71801 0.107273 -0.311603 -0.310122
5.90581 3.31335 4.36808 0.180988 -0.282655 0.077504
2.78498 5.23910 6.97835 0.038522 -0.678634 0.197695
5.15817 6.43861 4.03307 0.259325 0.276454 -0.157728
3.30572 1.19084 6.62558 0.035938 -0.104038 0.132048
2.15889 2.33487 4.82023 -0.217048 -0.017934 -0.186574
6.59484 2.53430 3.28880 -0.169609 0.504593 -0.263390
6.89099 3.34453 5.48957 -0.046848 0.422628 0.071601
1.29564 5.22421 7.04638 0.003392 0.037132 0.017901
3.40420 5.62120 8.27922 -0.061598 -0.052606 -0.035043
3.92167 7.30015 4.02808 0.041666 -0.292555 -0.522333
5.68964 6.88219 2.72093 0.549393 -0.031506 -0.053185
5.86931 6.83707 5.26948 0.368364 0.238205 -0.115398
3.14370 7.09202 5.48937 -0.469224 0.895343 -0.027832
-----------------------------------------------------------------------------------
total drift: 0.002113 -0.012252 -0.016199
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5946211523 eV
energy without entropy= -89.6193220988 energy(sigma->0) = -89.60285480
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.239 2.974 0.006 4.219
2 1.230 2.972 0.004 4.206
3 1.232 2.987 0.004 4.224
4 1.240 2.991 0.009 4.241
5 0.674 0.978 0.323 1.975
6 0.667 0.954 0.309 1.930
7 0.671 0.956 0.301 1.927
8 0.680 0.953 0.209 1.841
9 0.154 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.151
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.155 0.001 0.000 0.155
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.007 0.000 0.163
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.956
User time (sec): 161.132
System time (sec): 0.824
Elapsed time (sec): 162.141
Maximum memory used (kb): 887040.
Average memory used (kb): N/A
Minor page faults: 170319
Major page faults: 0
Voluntary context switches: 3214