iterations/neb0_image06_iter26_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 21:40:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.227 0.482- 6 1.64 5 1.66
2 0.546 0.470 0.393- 8 1.63 6 1.68
3 0.332 0.365 0.667- 5 1.62 7 1.66
4 0.354 0.610 0.559- 7 1.69 8 1.90
5 0.331 0.233 0.574- 9 1.50 10 1.50 3 1.62 1 1.66
6 0.599 0.317 0.439- 12 1.50 11 1.51 1 1.64 2 1.68
7 0.288 0.524 0.688- 14 1.48 13 1.51 3 1.66 4 1.69
8 0.501 0.620 0.438- 17 1.45 16 1.57 2 1.63 4 1.90
9 0.330 0.112 0.660- 5 1.50
10 0.215 0.235 0.478- 5 1.50
11 0.667 0.242 0.327- 6 1.51
12 0.694 0.330 0.554- 6 1.50
13 0.138 0.517 0.705- 7 1.51
14 0.340 0.555 0.823- 7 1.48
15 0.350 0.792 0.423- 18 0.75
16 0.531 0.685 0.298- 8 1.57
17 0.591 0.681 0.534- 8 1.45
18 0.335 0.757 0.488- 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)
0.469462980 0.226529620 0.481565220
0.546485870 0.470198340 0.393111600
0.332358350 0.365322050 0.667047180
0.354125780 0.610437990 0.559173620
0.331471930 0.233395860 0.573549040
0.598512690 0.317445760 0.438737460
0.287634760 0.523933130 0.687974490
0.500885000 0.620241870 0.438155010
0.329799940 0.111543720 0.660396980
0.215456020 0.234714150 0.478430260
0.666627720 0.241672800 0.327320780
0.694080640 0.329959350 0.554193090
0.137792880 0.516765670 0.704657660
0.339751250 0.555224360 0.823212120
0.349590340 0.792167420 0.423287860
0.530573880 0.685074870 0.298077870
0.590944170 0.680892580 0.533956080
0.334531960 0.756998390 0.488211680
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)
0.46946298 0.22652962 0.48156522
0.54648587 0.47019834 0.39311160
0.33235835 0.36532205 0.66704718
0.35412578 0.61043799 0.55917362
0.33147193 0.23339586 0.57354904
0.59851269 0.31744576 0.43873746
0.28763476 0.52393313 0.68797449
0.50088500 0.62024187 0.43815501
0.32979994 0.11154372 0.66039698
0.21545602 0.23471415 0.47843026
0.66662772 0.24167280 0.32732078
0.69408064 0.32995935 0.55419309
0.13779288 0.51676567 0.70465766
0.33975125 0.55522436 0.82321212
0.34959034 0.79216742 0.42328786
0.53057388 0.68507487 0.29807787
0.59094417 0.68089258 0.53395608
0.33453196 0.75699839 0.48821168
position of ions in cartesian coordinates (Angst):
4.69462980 2.26529620 4.81565220
5.46485870 4.70198340 3.93111600
3.32358350 3.65322050 6.67047180
3.54125780 6.10437990 5.59173620
3.31471930 2.33395860 5.73549040
5.98512690 3.17445760 4.38737460
2.87634760 5.23933130 6.87974490
5.00885000 6.20241870 4.38155010
3.29799940 1.11543720 6.60396980
2.15456020 2.34714150 4.78430260
6.66627720 2.41672800 3.27320780
6.94080640 3.29959350 5.54193090
1.37792880 5.16765670 7.04657660
3.39751250 5.55224360 8.23212120
3.49590340 7.92167420 4.23287860
5.30573880 6.85074870 2.98077870
5.90944170 6.80892580 5.33956080
3.34531960 7.56998390 4.88211680
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1345
Maximum index for augmentation-charges 4057 (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) : 0.3673391E+03 (-0.1426975E+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 = 1053.50407882
-Hartree energ DENC = -2854.10822202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96045573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00125573
eigenvalues EBANDS = -264.74076864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.33910616 eV
energy without entropy = 367.34036189 energy(sigma->0) = 367.33952474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3636123E+03 (-0.3500928E+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 = 1053.50407882
-Hartree energ DENC = -2854.10822202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96045573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00699767
eigenvalues EBANDS = -628.36131428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72681392 eV
energy without entropy = 3.71981625 energy(sigma->0) = 3.72448136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9836285E+02 (-0.9796349E+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 = 1053.50407882
-Hartree energ DENC = -2854.10822202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96045573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01563896
eigenvalues EBANDS = -726.73280665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.63603716 eV
energy without entropy = -94.65167612 energy(sigma->0) = -94.64125015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4456603E+01 (-0.4443778E+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 = 1053.50407882
-Hartree energ DENC = -2854.10822202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96045573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01933789
eigenvalues EBANDS = -731.19310898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.09264056 eV
energy without entropy = -99.11197845 energy(sigma->0) = -99.09908653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9155316E-01 (-0.9152451E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6814725 magnetization
Broyden mixing:
rms(total) = 0.22007E+01 rms(broyden)= 0.21998E+01
rms(prec ) = 0.27182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -2854.10822202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96045573
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01892291
eigenvalues EBANDS = -731.28424715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.18419372 eV
energy without entropy = -99.20311663 energy(sigma->0) = -99.19050136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8630500E+01 (-0.3100848E+01)
number of electron 50.0000002 magnetization
augmentation part 2.0933372 magnetization
Broyden mixing:
rms(total) = 0.11392E+01 rms(broyden)= 0.11388E+01
rms(prec ) = 0.12742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -2955.18613677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63071849
PAW double counting = 3029.21769173 -2967.51567992
entropy T*S EENTRO = 0.02700579
eigenvalues EBANDS = -626.86652302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55369368 eV
energy without entropy = -90.58069947 energy(sigma->0) = -90.56269561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8285850E+00 (-0.1669722E+00)
number of electron 50.0000003 magnetization
augmentation part 2.0143320 magnetization
Broyden mixing:
rms(total) = 0.47836E+00 rms(broyden)= 0.47827E+00
rms(prec ) = 0.58524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.0983 1.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -2978.66367797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.54604218
PAW double counting = 4502.12929284 -4440.47915529
entropy T*S EENTRO = 0.03324112
eigenvalues EBANDS = -604.43008162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.72510872 eV
energy without entropy = -89.75834984 energy(sigma->0) = -89.73618910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3792282E+00 (-0.6028746E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0334460 magnetization
Broyden mixing:
rms(total) = 0.16789E+00 rms(broyden)= 0.16787E+00
rms(prec ) = 0.22929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4410
2.1270 1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -2994.68507957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81004341
PAW double counting = 5183.51241159 -5121.85084792
entropy T*S EENTRO = 0.03217878
eigenvalues EBANDS = -589.30381683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34588052 eV
energy without entropy = -89.37805930 energy(sigma->0) = -89.35660678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8702694E-01 (-0.1369318E-01)
number of electron 50.0000003 magnetization
augmentation part 2.0324944 magnetization
Broyden mixing:
rms(total) = 0.49552E-01 rms(broyden)= 0.49526E-01
rms(prec ) = 0.92274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
2.2723 1.0530 1.0530 1.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3010.54159519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76999780
PAW double counting = 5429.79681253 -5368.18760201
entropy T*S EENTRO = 0.03133909
eigenvalues EBANDS = -574.26703581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25885358 eV
energy without entropy = -89.29019267 energy(sigma->0) = -89.26929994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1037217E-01 (-0.2062794E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0269852 magnetization
Broyden mixing:
rms(total) = 0.28104E-01 rms(broyden)= 0.28094E-01
rms(prec ) = 0.59719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5190
2.2410 2.2410 0.9217 1.0957 1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3016.97030807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02922143
PAW double counting = 5440.24796610 -5378.64648987
entropy T*S EENTRO = 0.03178824
eigenvalues EBANDS = -568.07988925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24848141 eV
energy without entropy = -89.28026965 energy(sigma->0) = -89.25907749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.1310615E-02 (-0.1212094E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0283023 magnetization
Broyden mixing:
rms(total) = 0.16979E-01 rms(broyden)= 0.16970E-01
rms(prec ) = 0.37811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
2.3050 2.3050 1.0265 1.0265 1.0971 1.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3021.23019115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12054222
PAW double counting = 5399.53141086 -5337.90752031
entropy T*S EENTRO = 0.03223211
eigenvalues EBANDS = -563.93549577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.24979202 eV
energy without entropy = -89.28202413 energy(sigma->0) = -89.26053606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.2861720E-02 (-0.3221120E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0262599 magnetization
Broyden mixing:
rms(total) = 0.11574E-01 rms(broyden)= 0.11563E-01
rms(prec ) = 0.26680E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
2.6492 2.5597 1.2043 1.2043 0.9392 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3023.40528587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17099153
PAW double counting = 5387.24981517 -5325.61987593
entropy T*S EENTRO = 0.03107036
eigenvalues EBANDS = -561.81859902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25265374 eV
energy without entropy = -89.28372410 energy(sigma->0) = -89.26301053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.3298989E-02 (-0.2959222E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0302478 magnetization
Broyden mixing:
rms(total) = 0.11001E-01 rms(broyden)= 0.10994E-01
rms(prec ) = 0.18735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.9397 2.6858 1.8449 1.0572 1.0572 0.8652 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3024.85062166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17038511
PAW double counting = 5367.94802026 -5306.30043064
entropy T*S EENTRO = 0.03179248
eigenvalues EBANDS = -560.39432830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25595273 eV
energy without entropy = -89.28774522 energy(sigma->0) = -89.26655023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2701008E-02 (-0.9988660E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0295031 magnetization
Broyden mixing:
rms(total) = 0.60183E-02 rms(broyden)= 0.60159E-02
rms(prec ) = 0.10782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
4.1125 2.5408 2.1880 1.1148 1.1148 0.9384 0.9384 0.9776 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3026.32814840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20303599
PAW double counting = 5373.94639409 -5312.29936943
entropy T*S EENTRO = 0.03175808
eigenvalues EBANDS = -558.95155408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.25865374 eV
energy without entropy = -89.29041182 energy(sigma->0) = -89.26923977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2964413E-02 (-0.9276107E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0269284 magnetization
Broyden mixing:
rms(total) = 0.41995E-02 rms(broyden)= 0.41934E-02
rms(prec ) = 0.67390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7610
5.2988 2.6136 2.2091 1.6464 1.0713 1.0713 0.9346 0.9346 0.9153 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.25557858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22236130
PAW double counting = 5383.53630566 -5321.89383574
entropy T*S EENTRO = 0.03156643
eigenvalues EBANDS = -558.04166724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26161815 eV
energy without entropy = -89.29318459 energy(sigma->0) = -89.27214030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2055272E-02 (-0.2573542E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0279153 magnetization
Broyden mixing:
rms(total) = 0.17403E-02 rms(broyden)= 0.17388E-02
rms(prec ) = 0.31714E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8011
6.0251 2.7012 2.4403 1.7692 1.0809 1.0809 0.9988 0.9988 0.8907 0.9133
0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.23114016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20676229
PAW double counting = 5380.78638262 -5319.14221895
entropy T*S EENTRO = 0.03168646
eigenvalues EBANDS = -558.05437570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26367343 eV
energy without entropy = -89.29535989 energy(sigma->0) = -89.27423558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.9650276E-03 (-0.6471065E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0279987 magnetization
Broyden mixing:
rms(total) = 0.97620E-03 rms(broyden)= 0.97588E-03
rms(prec ) = 0.18853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
6.8760 3.0563 2.4020 2.1945 1.4949 0.9183 0.9183 1.0527 1.0527 0.9064
1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.28827993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20652103
PAW double counting = 5380.68124141 -5319.03749088
entropy T*S EENTRO = 0.03159682
eigenvalues EBANDS = -557.99745692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26463845 eV
energy without entropy = -89.29623527 energy(sigma->0) = -89.27517073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.6907137E-03 (-0.8940918E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0283280 magnetization
Broyden mixing:
rms(total) = 0.10475E-02 rms(broyden)= 0.10469E-02
rms(prec ) = 0.14303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
6.9525 3.2780 2.4681 2.0796 1.4981 0.9073 0.9073 1.0532 1.0532 1.0570
1.0570 0.9027 0.9027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.19612059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20072520
PAW double counting = 5378.68875264 -5317.04416327
entropy T*S EENTRO = 0.03161184
eigenvalues EBANDS = -558.08536499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26532917 eV
energy without entropy = -89.29694101 energy(sigma->0) = -89.27586645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1067832E-03 (-0.8500656E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0282692 magnetization
Broyden mixing:
rms(total) = 0.51680E-03 rms(broyden)= 0.51666E-03
rms(prec ) = 0.74403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
7.5169 4.0364 2.5500 2.4534 1.7212 1.1903 1.1903 1.0603 0.9311 0.9311
0.9124 0.9124 1.0312 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.22402265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20239177
PAW double counting = 5379.54755856 -5317.90337914
entropy T*S EENTRO = 0.03164940
eigenvalues EBANDS = -558.05886391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26543595 eV
energy without entropy = -89.29708535 energy(sigma->0) = -89.27598575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1244846E-03 (-0.2345076E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0280891 magnetization
Broyden mixing:
rms(total) = 0.48854E-03 rms(broyden)= 0.48813E-03
rms(prec ) = 0.64300E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
7.5974 4.3272 2.6473 2.4004 1.8028 1.2569 1.0960 1.0960 0.9057 0.9244
0.9244 0.9150 0.9150 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.22454160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20281364
PAW double counting = 5379.88630326 -5318.24230416
entropy T*S EENTRO = 0.03165356
eigenvalues EBANDS = -558.05871515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26556044 eV
energy without entropy = -89.29721400 energy(sigma->0) = -89.27611162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1574059E-04 (-0.1793855E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0280934 magnetization
Broyden mixing:
rms(total) = 0.22513E-03 rms(broyden)= 0.22507E-03
rms(prec ) = 0.30826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9544
7.7447 4.5325 2.5276 2.5276 1.8522 1.8522 1.2005 1.2005 0.9131 0.9131
1.0670 1.0670 1.0197 1.0197 0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.21538947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20242494
PAW double counting = 5379.93224879 -5318.28813919
entropy T*S EENTRO = 0.03163696
eigenvalues EBANDS = -558.06758823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26557618 eV
energy without entropy = -89.29721313 energy(sigma->0) = -89.27612183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.2361879E-04 (-0.5217060E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0281213 magnetization
Broyden mixing:
rms(total) = 0.24037E-03 rms(broyden)= 0.24010E-03
rms(prec ) = 0.30890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9767
7.8876 4.9714 3.0376 2.4440 2.2236 1.8258 1.1173 1.1173 0.9163 0.9163
1.0781 1.0781 1.1853 0.9174 0.9544 0.9671 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.21162576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20220176
PAW double counting = 5379.95942343 -5318.31533560
entropy T*S EENTRO = 0.03162123
eigenvalues EBANDS = -558.07111487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26559979 eV
energy without entropy = -89.29722102 energy(sigma->0) = -89.27614020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4826197E-05 (-0.9505100E-07)
number of electron 50.0000003 magnetization
augmentation part 2.0281213 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.50407882
-Hartree energ DENC = -3027.21782467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20253795
PAW double counting = 5379.98092483 -5318.33691025
entropy T*S EENTRO = 0.03162706
eigenvalues EBANDS = -558.06518956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26560462 eV
energy without entropy = -89.29723168 energy(sigma->0) = -89.27614698
--------------------------------------------------------------------------------------------------------
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 -79.5606 2 -79.8459 3 -79.5463 4 -79.1946 5 -93.0138
6 -93.2354 7 -93.1826 8 -93.8367 9 -39.5335 10 -39.5573
11 -39.6671 12 -39.5989 13 -39.7391 14 -39.7223 15 -40.2215
16 -39.7749 17 -39.9692 18 -40.8552
E-fermi : -5.6505 XC(G=0): -2.6026 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1384 2.00000
2 -23.7515 2.00000
3 -23.3800 2.00000
4 -22.6495 2.00000
5 -14.1428 2.00000
6 -13.1095 2.00000
7 -12.7894 2.00000
8 -11.1088 2.00000
9 -10.3719 2.00000
10 -9.9816 2.00000
11 -9.3835 2.00000
12 -9.2057 2.00000
13 -9.0534 2.00000
14 -8.8757 2.00000
15 -8.4177 2.00000
16 -8.2449 2.00000
17 -7.9684 2.00000
18 -7.4025 2.00000
19 -7.3234 2.00000
20 -6.9782 2.00000
21 -6.7940 2.00000
22 -6.2800 2.00008
23 -6.0293 2.02216
24 -5.8483 2.04797
25 -5.7851 1.90038
26 -0.8831 -0.00000
27 0.0933 0.00000
28 0.4485 0.00000
29 0.5277 0.00000
30 0.6337 0.00000
31 1.0008 0.00000
32 1.3482 0.00000
33 1.5097 0.00000
34 1.5958 0.00000
35 1.7197 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1387 2.00000
2 -23.7521 2.00000
3 -23.3805 2.00000
4 -22.6499 2.00000
5 -14.1429 2.00000
6 -13.1097 2.00000
7 -12.7898 2.00000
8 -11.1094 2.00000
9 -10.3704 2.00000
10 -9.9828 2.00000
11 -9.3849 2.00000
12 -9.2066 2.00000
13 -9.0537 2.00000
14 -8.8755 2.00000
15 -8.4182 2.00000
16 -8.2455 2.00000
17 -7.9689 2.00000
18 -7.4034 2.00000
19 -7.3242 2.00000
20 -6.9796 2.00000
21 -6.7958 2.00000
22 -6.2785 2.00008
23 -6.0274 2.02278
24 -5.8495 2.04920
25 -5.7913 1.92270
26 -0.8707 -0.00000
27 0.2054 0.00000
28 0.4717 0.00000
29 0.5533 0.00000
30 0.6053 0.00000
31 0.9620 0.00000
32 1.0849 0.00000
33 1.4956 0.00000
34 1.5482 0.00000
35 1.6893 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1387 2.00000
2 -23.7520 2.00000
3 -23.3806 2.00000
4 -22.6500 2.00000
5 -14.1417 2.00000
6 -13.1097 2.00000
7 -12.7938 2.00000
8 -11.1029 2.00000
9 -10.3660 2.00000
10 -9.9866 2.00000
11 -9.3925 2.00000
12 -9.2108 2.00000
13 -9.0569 2.00000
14 -8.8806 2.00000
15 -8.4185 2.00000
16 -8.2241 2.00000
17 -7.9781 2.00000
18 -7.3950 2.00000
19 -7.3163 2.00000
20 -6.9811 2.00000
21 -6.7925 2.00000
22 -6.2856 2.00007
23 -6.0219 2.02466
24 -5.8675 2.06372
25 -5.7881 1.91136
26 -0.8499 -0.00000
27 0.1372 0.00000
28 0.3764 0.00000
29 0.5401 0.00000
30 0.9617 0.00000
31 0.9901 0.00000
32 1.1134 0.00000
33 1.2912 0.00000
34 1.5385 0.00000
35 1.6467 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1388 2.00000
2 -23.7521 2.00000
3 -23.3805 2.00000
4 -22.6499 2.00000
5 -14.1430 2.00000
6 -13.1096 2.00000
7 -12.7897 2.00000
8 -11.1093 2.00000
9 -10.3718 2.00000
10 -9.9820 2.00000
11 -9.3839 2.00000
12 -9.2065 2.00000
13 -9.0549 2.00000
14 -8.8760 2.00000
15 -8.4167 2.00000
16 -8.2456 2.00000
17 -7.9704 2.00000
18 -7.4030 2.00000
19 -7.3246 2.00000
20 -6.9790 2.00000
21 -6.7928 2.00000
22 -6.2807 2.00008
23 -6.0303 2.02183
24 -5.8496 2.04930
25 -5.7875 1.90914
26 -0.8732 -0.00000
27 0.1811 0.00000
28 0.4255 0.00000
29 0.5663 0.00000
30 0.7182 0.00000
31 0.8349 0.00000
32 1.1937 0.00000
33 1.3565 0.00000
34 1.6292 0.00000
35 1.7310 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1387 2.00000
2 -23.7521 2.00000
3 -23.3805 2.00000
4 -22.6499 2.00000
5 -14.1417 2.00000
6 -13.1097 2.00000
7 -12.7940 2.00000
8 -11.1029 2.00000
9 -10.3642 2.00000
10 -9.9871 2.00000
11 -9.3933 2.00000
12 -9.2113 2.00000
13 -9.0568 2.00000
14 -8.8798 2.00000
15 -8.4185 2.00000
16 -8.2243 2.00000
17 -7.9781 2.00000
18 -7.3955 2.00000
19 -7.3162 2.00000
20 -6.9815 2.00000
21 -6.7937 2.00000
22 -6.2831 2.00007
23 -6.0195 2.02551
24 -5.8670 2.06340
25 -5.7943 1.93260
26 -0.8395 -0.00000
27 0.2468 0.00000
28 0.4506 0.00000
29 0.5794 0.00000
30 0.8572 0.00000
31 0.8749 0.00000
32 1.1333 0.00000
33 1.3126 0.00000
34 1.4066 0.00000
35 1.5350 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1386 2.00000
2 -23.7521 2.00000
3 -23.3806 2.00000
4 -22.6499 2.00000
5 -14.1418 2.00000
6 -13.1096 2.00000
7 -12.7938 2.00000
8 -11.1028 2.00000
9 -10.3657 2.00000
10 -9.9865 2.00000
11 -9.3924 2.00000
12 -9.2110 2.00000
13 -9.0580 2.00000
14 -8.8804 2.00000
15 -8.4169 2.00000
16 -8.2243 2.00000
17 -7.9795 2.00000
18 -7.3949 2.00000
19 -7.3167 2.00000
20 -6.9809 2.00000
21 -6.7905 2.00000
22 -6.2854 2.00007
23 -6.0223 2.02454
24 -5.8673 2.06359
25 -5.7900 1.91805
26 -0.8456 -0.00000
27 0.1903 0.00000
28 0.4600 0.00000
29 0.5950 0.00000
30 0.9275 0.00000
31 0.9539 0.00000
32 0.9941 0.00000
33 1.3473 0.00000
34 1.3815 0.00000
35 1.5556 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1387 2.00000
2 -23.7521 2.00000
3 -23.3805 2.00000
4 -22.6499 2.00000
5 -14.1430 2.00000
6 -13.1096 2.00000
7 -12.7898 2.00000
8 -11.1093 2.00000
9 -10.3700 2.00000
10 -9.9825 2.00000
11 -9.3848 2.00000
12 -9.2068 2.00000
13 -9.0549 2.00000
14 -8.8752 2.00000
15 -8.4167 2.00000
16 -8.2457 2.00000
17 -7.9704 2.00000
18 -7.4035 2.00000
19 -7.3246 2.00000
20 -6.9794 2.00000
21 -6.7940 2.00000
22 -6.2782 2.00008
23 -6.0276 2.02273
24 -5.8497 2.04944
25 -5.7933 1.92953
26 -0.8693 -0.00000
27 0.2461 0.00000
28 0.4931 0.00000
29 0.5610 0.00000
30 0.7946 0.00000
31 0.9177 0.00000
32 1.1651 0.00000
33 1.3174 0.00000
34 1.4038 0.00000
35 1.5312 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1382 2.00000
2 -23.7517 2.00000
3 -23.3802 2.00000
4 -22.6496 2.00000
5 -14.1416 2.00000
6 -13.1094 2.00000
7 -12.7938 2.00000
8 -11.1024 2.00000
9 -10.3636 2.00000
10 -9.9868 2.00000
11 -9.3929 2.00000
12 -9.2112 2.00000
13 -9.0578 2.00000
14 -8.8792 2.00000
15 -8.4166 2.00000
16 -8.2241 2.00000
17 -7.9791 2.00000
18 -7.3947 2.00000
19 -7.3161 2.00000
20 -6.9806 2.00000
21 -6.7914 2.00000
22 -6.2824 2.00007
23 -6.0193 2.02559
24 -5.8660 2.06283
25 -5.7954 1.93638
26 -0.8416 -0.00000
27 0.2837 0.00000
28 0.5255 0.00000
29 0.5696 0.00000
30 0.8807 0.00000
31 1.0221 0.00000
32 1.1830 0.00000
33 1.2078 0.00000
34 1.3730 0.00000
35 1.5949 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
13.658 -16.734 -0.047 -0.022 0.000 0.059 0.027 -0.000
-16.734 20.531 0.060 0.027 -0.000 -0.076 -0.035 0.000
-0.047 0.060 -10.226 0.012 -0.038 12.629 -0.016 0.051
-0.022 0.027 0.012 -10.228 0.060 -0.016 12.630 -0.081
0.000 -0.000 -0.038 0.060 -10.316 0.051 -0.081 12.749
0.059 -0.076 12.629 -0.016 0.051 -15.514 0.021 -0.068
0.027 -0.035 -0.016 12.630 -0.081 0.021 -15.516 0.108
-0.000 0.000 0.051 -0.081 12.749 -0.068 0.108 -15.675
total augmentation occupancy for first ion, spin component: 1
3.002 0.568 0.165 0.071 0.002 0.067 0.029 0.000
0.568 0.140 0.154 0.070 -0.002 0.031 0.014 -0.000
0.165 0.154 2.270 -0.022 0.075 0.283 -0.016 0.052
0.071 0.070 -0.022 2.286 -0.118 -0.016 0.287 -0.083
0.002 -0.002 0.075 -0.118 2.445 0.052 -0.083 0.406
0.067 0.031 0.283 -0.016 0.052 0.040 -0.005 0.015
0.029 0.014 -0.016 0.287 -0.083 -0.005 0.042 -0.023
0.000 -0.000 0.052 -0.083 0.406 0.015 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -15.66324 1237.18354 -168.01836 -87.66945 -43.77186 -716.69439
Hartree 729.57602 1671.15081 626.48909 -57.94765 -39.61187 -477.04889
E(xc) -203.68755 -202.90438 -203.81247 -0.22397 -0.29456 -0.70448
Local -1294.22600 -3465.22286 -1044.90088 141.51564 82.26669 1174.62187
n-local 12.49662 13.20280 16.18640 1.42547 2.67710 0.08685
augment 7.61301 6.92826 7.40538 0.06985 -0.30126 0.79860
Kinetic 748.89582 731.64611 750.52477 2.47040 -0.29350 25.00357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4622687 -0.4826659 -8.5930058 -0.3597194 0.6707285 6.0631386
in kB -11.9558778 -0.7733164 -13.7675190 -0.5763342 1.0746259 9.7142232
external PRESSURE = -8.8322377 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
-----------------------------------------------------------------------------------------------
-.331E+02 0.194E+03 0.676E+02 0.331E+02 -.214E+03 -.764E+02 -.369E+00 0.193E+02 0.899E+01 0.110E-03 -.497E-04 0.216E-03
-.967E+02 -.338E+02 0.163E+03 0.971E+02 0.321E+02 -.181E+03 -.272E+00 0.497E+00 0.191E+02 0.243E-04 0.315E-03 0.426E-03
0.530E+02 0.596E+02 -.175E+03 -.446E+02 -.615E+02 0.190E+03 -.853E+01 0.222E+01 -.153E+02 -.128E-03 0.631E-04 0.435E-05
0.747E+02 -.140E+03 -.695E+01 -.784E+02 0.155E+03 -.933E+00 0.450E+01 -.158E+02 0.783E+01 0.128E-03 0.107E-02 -.206E-03
0.118E+03 0.144E+03 -.116E+02 -.120E+03 -.145E+03 0.120E+02 0.277E+01 0.741E+00 -.876E+00 -.455E-03 0.733E-04 0.468E-03
-.172E+03 0.624E+02 0.414E+02 0.175E+03 -.652E+02 -.396E+02 -.276E+01 0.291E+01 -.178E+01 0.539E-03 -.613E-04 0.497E-04
0.108E+03 -.830E+02 -.133E+03 -.109E+03 0.809E+02 0.137E+03 0.159E+01 0.139E+01 -.492E+01 0.395E-03 0.325E-03 -.668E-03
-.368E+02 -.146E+03 0.559E+02 0.494E+02 0.147E+03 -.566E+02 -.135E+02 -.859E+00 0.138E+01 -.666E-03 0.515E-03 0.585E-03
0.105E+02 0.416E+02 -.286E+02 -.105E+02 -.440E+02 0.303E+02 0.258E-01 0.255E+01 -.182E+01 -.401E-04 -.397E-04 0.984E-05
0.455E+02 0.152E+02 0.270E+02 -.478E+02 -.152E+02 -.288E+02 0.237E+01 -.101E-01 0.197E+01 -.300E-04 -.246E-04 0.382E-04
-.323E+02 0.253E+02 0.354E+02 0.334E+02 -.264E+02 -.375E+02 -.139E+01 0.162E+01 0.222E+01 0.394E-04 -.386E-04 0.582E-05
-.450E+02 0.543E+01 -.287E+02 0.468E+02 -.510E+01 0.309E+02 -.196E+01 -.213E+00 -.236E+01 0.238E-04 -.869E-05 0.365E-05
0.494E+02 -.709E+01 -.169E+02 -.522E+02 0.733E+01 0.168E+02 0.299E+01 0.263E+00 -.449E+00 0.367E-05 0.472E-05 -.590E-05
-.472E+01 -.170E+02 -.498E+02 0.607E+01 0.180E+02 0.527E+02 -.108E+01 -.562E+00 -.295E+01 0.115E-04 0.313E-04 -.284E-04
0.963E+01 -.353E+02 0.324E+02 -.881E+01 0.388E+02 -.374E+02 -.740E+00 -.242E+01 0.419E+01 0.161E-04 -.648E-04 0.127E-03
-.126E+02 -.283E+02 0.410E+02 0.122E+02 0.292E+02 -.424E+02 -.711E+00 -.102E+01 0.243E+01 -.269E-04 0.679E-04 0.429E-04
-.395E+02 -.317E+02 -.217E+02 0.421E+02 0.335E+02 0.244E+02 -.210E+01 -.143E+01 -.228E+01 -.117E-03 0.250E-04 -.288E-05
0.226E+02 -.360E+02 -.188E+01 -.241E+02 0.343E+02 0.624E+01 0.128E+01 0.224E+01 -.442E+01 0.578E-04 -.187E-03 0.133E-03
-----------------------------------------------------------------------------------------------
0.179E+02 -.114E+02 -.110E+02 0.249E-13 0.142E-13 -.373E-13 -.179E+02 0.114E+02 0.110E+02 -.114E-03 0.201E-02 0.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69463 2.26530 4.81565 -0.292821 -0.041912 0.185653
5.46486 4.70198 3.93112 0.176400 -1.139500 0.304112
3.32358 3.65322 6.67047 -0.107652 0.316785 0.382035
3.54126 6.10438 5.59174 0.789917 -1.391523 -0.056918
3.31472 2.33396 5.73549 0.199583 -0.618298 -0.467374
5.98513 3.17446 4.38737 0.056450 0.140842 0.000865
2.87635 5.23933 6.87974 0.742691 -0.658520 -0.996844
5.00885 6.20242 4.38155 -0.918918 -0.044911 0.649238
3.29800 1.11544 6.60397 -0.009381 0.138584 -0.094827
2.15456 2.34714 4.78430 0.071442 0.021469 0.128063
6.66628 2.41673 3.27321 -0.246625 0.484581 0.106783
6.94081 3.29959 5.54193 -0.167823 0.113767 -0.144875
1.37793 5.16766 7.04658 0.200402 0.507628 -0.533241
3.39751 5.55224 8.23212 0.265242 0.452416 -0.066184
3.49590 7.92167 4.23288 0.077206 1.010221 -0.815148
5.30574 6.85075 2.98078 -1.117087 -0.109173 1.058600
5.90944 6.80893 5.33956 0.498217 0.331076 0.421810
3.34532 7.56998 4.88212 -0.217244 0.486468 -0.061746
-----------------------------------------------------------------------------------
total drift: -0.000472 0.027951 0.001508
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2656046208 eV
energy without entropy= -89.2972316840 energy(sigma->0) = -89.27614698
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.211
2 1.238 2.961 0.005 4.204
3 1.236 2.980 0.005 4.221
4 1.245 2.886 0.004 4.136
5 0.671 0.958 0.310 1.939
6 0.669 0.937 0.291 1.897
7 0.669 0.924 0.278 1.871
8 0.671 0.858 0.237 1.767
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.149 0.001 0.000 0.149
12 0.150 0.001 0.000 0.151
13 0.149 0.001 0.000 0.149
14 0.152 0.001 0.000 0.153
15 0.165 0.001 0.000 0.167
16 0.140 0.001 0.000 0.141
17 0.156 0.001 0.000 0.157
18 0.150 0.002 0.000 0.152
--------------------------------------------------
tot 9.15 15.48 1.14 25.77
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 162.333
User time (sec): 161.413
System time (sec): 0.920
Elapsed time (sec): 162.938
Maximum memory used (kb): 891092.
Average memory used (kb): N/A
Minor page faults: 161897
Major page faults: 0
Voluntary context switches: 5204