./iterations/neb0_image05_iter141_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:03:40
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 0.485- 5 1.64 6 1.65
2 0.537 0.488 0.453- 6 1.63 8 1.68
3 0.314 0.361 0.658- 7 1.63 5 1.64
4 0.290 0.587 0.524- 18 0.98 7 1.67
5 0.331 0.225 0.569- 10 1.48 9 1.49 1 1.64 3 1.64
6 0.595 0.335 0.453- 12 1.49 11 1.50 2 1.63 1 1.65
7 0.274 0.518 0.675- 13 1.50 14 1.50 3 1.63 4 1.67
8 0.524 0.653 0.431- 16 1.49 17 1.51 15 1.55 2 1.68
9 0.332 0.109 0.662- 5 1.49
10 0.219 0.215 0.472- 5 1.48
11 0.651 0.291 0.322- 6 1.50
12 0.700 0.325 0.558- 6 1.49
13 0.129 0.531 0.714- 7 1.50
14 0.369 0.585 0.770- 7 1.50
15 0.433 0.771 0.473- 8 1.55
16 0.518 0.665 0.283- 8 1.49
17 0.644 0.701 0.510- 8 1.51
18 0.280 0.684 0.521- 4 0.98
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)
0.471451510 0.229990300 0.484514410
0.536726210 0.487537270 0.453340070
0.313501910 0.361020430 0.658312780
0.290215520 0.587164080 0.523775930
0.331180050 0.224583600 0.568630350
0.595248900 0.334883790 0.453186050
0.273760550 0.518102370 0.674509600
0.524022440 0.653161160 0.431276990
0.331758190 0.108757030 0.661590430
0.219033300 0.214675470 0.471824000
0.650910290 0.290506120 0.321571200
0.699673110 0.324965690 0.558339990
0.129233940 0.530947780 0.713589560
0.368608700 0.585100190 0.770187910
0.432852450 0.770961080 0.472647810
0.518304330 0.664805280 0.283168020
0.643550510 0.701083960 0.510052030
0.280054140 0.684272310 0.520540930
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)
0.47145151 0.22999030 0.48451441
0.53672621 0.48753727 0.45334007
0.31350191 0.36102043 0.65831278
0.29021552 0.58716408 0.52377593
0.33118005 0.22458360 0.56863035
0.59524890 0.33488379 0.45318605
0.27376055 0.51810237 0.67450960
0.52402244 0.65316116 0.43127699
0.33175819 0.10875703 0.66159043
0.21903330 0.21467547 0.47182400
0.65091029 0.29050612 0.32157120
0.69967311 0.32496569 0.55833999
0.12923394 0.53094778 0.71358956
0.36860870 0.58510019 0.77018791
0.43285245 0.77096108 0.47264781
0.51830433 0.66480528 0.28316802
0.64355051 0.70108396 0.51005203
0.28005414 0.68427231 0.52054093
position of ions in cartesian coordinates (Angst):
4.71451510 2.29990300 4.84514410
5.36726210 4.87537270 4.53340070
3.13501910 3.61020430 6.58312780
2.90215520 5.87164080 5.23775930
3.31180050 2.24583600 5.68630350
5.95248900 3.34883790 4.53186050
2.73760550 5.18102370 6.74509600
5.24022440 6.53161160 4.31276990
3.31758190 1.08757030 6.61590430
2.19033300 2.14675470 4.71824000
6.50910290 2.90506120 3.21571200
6.99673110 3.24965690 5.58339990
1.29233940 5.30947780 7.13589560
3.68608700 5.85100190 7.70187910
4.32852450 7.70961080 4.72647810
5.18304330 6.64805280 2.83168020
6.43550510 7.01083960 5.10052030
2.80054140 6.84272310 5.20540930
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1346
Maximum index for augmentation-charges 4060 (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 : 640
total energy-change (2. order) : 0.3672985E+03 (-0.1433500E+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 = 1084.36068793
-Hartree energ DENC = -2879.14233872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18456370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01955237
eigenvalues EBANDS = -270.80968978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.29848876 eV
energy without entropy = 367.31804112 energy(sigma->0) = 367.30500621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3646001E+03 (-0.3515502E+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 = 1084.36068793
-Hartree energ DENC = -2879.14233872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18456370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00677696
eigenvalues EBANDS = -635.43614485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.69836301 eV
energy without entropy = 2.69158605 energy(sigma->0) = 2.69610402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9716657E+02 (-0.9678854E+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 = 1084.36068793
-Hartree energ DENC = -2879.14233872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18456370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01303117
eigenvalues EBANDS = -732.60897406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.46821199 eV
energy without entropy = -94.48124316 energy(sigma->0) = -94.47255572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4763143E+01 (-0.4750309E+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 = 1084.36068793
-Hartree energ DENC = -2879.14233872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18456370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01198876
eigenvalues EBANDS = -737.37107492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.23135526 eV
energy without entropy = -99.24334401 energy(sigma->0) = -99.23535151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1002661E+00 (-0.1002234E+00)
number of electron 50.0000020 magnetization
augmentation part 2.6729378 magnetization
Broyden mixing:
rms(total) = 0.22057E+01 rms(broyden)= 0.22046E+01
rms(prec ) = 0.27142E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -2879.14233872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18456370
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01194643
eigenvalues EBANDS = -737.47129871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.33162138 eV
energy without entropy = -99.34356781 energy(sigma->0) = -99.33560352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8513279E+01 (-0.2995402E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1175695 magnetization
Broyden mixing:
rms(total) = 0.11459E+01 rms(broyden)= 0.11455E+01
rms(prec ) = 0.12820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
1.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -2980.62398905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.79687716
PAW double counting = 3076.12831651 -3014.50185754
entropy T*S EENTRO = 0.02743189
eigenvalues EBANDS = -632.64096013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81834204 eV
energy without entropy = -90.84577393 energy(sigma->0) = -90.82748600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8218732E+00 (-0.1810169E+00)
number of electron 50.0000021 magnetization
augmentation part 2.0262715 magnetization
Broyden mixing:
rms(total) = 0.47604E+00 rms(broyden)= 0.47596E+00
rms(prec ) = 0.58413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2553
1.1481 1.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3006.97273955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86144770
PAW double counting = 4657.50255708 -4595.98904914
entropy T*S EENTRO = 0.02545504
eigenvalues EBANDS = -607.41997906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99646880 eV
energy without entropy = -90.02192384 energy(sigma->0) = -90.00495381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3761919E+00 (-0.5492928E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0510420 magnetization
Broyden mixing:
rms(total) = 0.17412E+00 rms(broyden)= 0.17410E+00
rms(prec ) = 0.24075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
2.1470 1.0793 1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3021.38905238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02701291
PAW double counting = 5310.50865227 -5248.98823404
entropy T*S EENTRO = 0.02557506
eigenvalues EBANDS = -593.80006981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62027686 eV
energy without entropy = -89.64585192 energy(sigma->0) = -89.62880188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9163634E-01 (-0.1366190E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0527660 magnetization
Broyden mixing:
rms(total) = 0.54690E-01 rms(broyden)= 0.54609E-01
rms(prec ) = 0.10295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
2.2686 1.1160 1.1160 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3036.84712177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98887576
PAW double counting = 5610.29221885 -5548.82389065
entropy T*S EENTRO = 0.02511365
eigenvalues EBANDS = -579.15967549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52864052 eV
energy without entropy = -89.55375417 energy(sigma->0) = -89.53701174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1130177E-01 (-0.2648492E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0475446 magnetization
Broyden mixing:
rms(total) = 0.32518E-01 rms(broyden)= 0.32501E-01
rms(prec ) = 0.68737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.2604 1.7639 1.0435 1.0435 0.7505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3042.32727546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23568970
PAW double counting = 5643.82871481 -5582.37179784
entropy T*S EENTRO = 0.02420455
eigenvalues EBANDS = -573.90271364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51733875 eV
energy without entropy = -89.54154329 energy(sigma->0) = -89.52540693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.2362361E-03 (-0.1045139E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0453017 magnetization
Broyden mixing:
rms(total) = 0.18123E-01 rms(broyden)= 0.18116E-01
rms(prec ) = 0.43563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
2.3939 2.3939 1.0986 1.0986 0.8235 0.8235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3047.24980283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37392139
PAW double counting = 5622.96108744 -5561.48802682
entropy T*S EENTRO = 0.02418267
eigenvalues EBANDS = -569.13430348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.51710251 eV
energy without entropy = -89.54128517 energy(sigma->0) = -89.52516340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2992086E-02 (-0.3276669E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0463950 magnetization
Broyden mixing:
rms(total) = 0.10114E-01 rms(broyden)= 0.10103E-01
rms(prec ) = 0.26031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
2.5937 2.5937 1.1555 1.1555 0.9903 0.8247 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3050.30418927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42665933
PAW double counting = 5595.16108062 -5533.66601773
entropy T*S EENTRO = 0.02417876
eigenvalues EBANDS = -566.15764544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52009460 eV
energy without entropy = -89.54427336 energy(sigma->0) = -89.52815418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3066107E-02 (-0.1160086E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0470501 magnetization
Broyden mixing:
rms(total) = 0.85659E-02 rms(broyden)= 0.85647E-02
rms(prec ) = 0.18099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6473
3.6131 2.4051 2.2602 1.1384 1.1384 0.9580 0.8326 0.8326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3051.96164606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45108895
PAW double counting = 5586.29536831 -5524.79145094
entropy T*S EENTRO = 0.02413140
eigenvalues EBANDS = -564.53649149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52316070 eV
energy without entropy = -89.54729210 energy(sigma->0) = -89.53120450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4762645E-02 (-0.2165269E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0455612 magnetization
Broyden mixing:
rms(total) = 0.52106E-02 rms(broyden)= 0.52063E-02
rms(prec ) = 0.91940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6110
4.1378 2.5384 2.1674 1.1067 1.1067 0.8787 0.8787 0.8421 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.11690120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49138179
PAW double counting = 5590.43439862 -5528.92945804
entropy T*S EENTRO = 0.02417448
eigenvalues EBANDS = -562.42735813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52792335 eV
energy without entropy = -89.55209782 energy(sigma->0) = -89.53598151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1359156E-02 (-0.2439559E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0460524 magnetization
Broyden mixing:
rms(total) = 0.33986E-02 rms(broyden)= 0.33979E-02
rms(prec ) = 0.63654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
4.5962 2.5469 2.3509 1.2124 1.2124 1.1445 1.1445 0.9178 0.8219 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.08305079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47734639
PAW double counting = 5585.86576787 -5524.35903538
entropy T*S EENTRO = 0.02413630
eigenvalues EBANDS = -562.45028601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52928250 eV
energy without entropy = -89.55341880 energy(sigma->0) = -89.53732794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) :-0.2504367E-02 (-0.8039278E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0463791 magnetization
Broyden mixing:
rms(total) = 0.39650E-02 rms(broyden)= 0.39617E-02
rms(prec ) = 0.56483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7416
5.7824 2.7009 2.1846 1.6840 1.1055 1.1055 0.9125 0.8192 0.8192 1.0217
1.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.34069290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47583173
PAW double counting = 5587.07071167 -5525.56492617
entropy T*S EENTRO = 0.02412010
eigenvalues EBANDS = -562.19267043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53178687 eV
energy without entropy = -89.55590697 energy(sigma->0) = -89.53982691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5598003E-03 (-0.1068396E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0461808 magnetization
Broyden mixing:
rms(total) = 0.22669E-02 rms(broyden)= 0.22663E-02
rms(prec ) = 0.33647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7467
6.1014 2.7251 2.4173 1.9304 1.1224 1.1224 0.9378 0.9378 0.8164 0.8164
1.0165 1.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.34389637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47257676
PAW double counting = 5586.46749608 -5524.96205214
entropy T*S EENTRO = 0.02412717
eigenvalues EBANDS = -562.18643729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53234667 eV
energy without entropy = -89.55647384 energy(sigma->0) = -89.54038906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.7195737E-03 (-0.1547562E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0462567 magnetization
Broyden mixing:
rms(total) = 0.72456E-03 rms(broyden)= 0.72123E-03
rms(prec ) = 0.13595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8340
6.8821 3.3048 2.5551 2.0278 1.0205 1.0205 1.3308 1.1180 1.1180 0.8228
0.8228 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.37415105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47200999
PAW double counting = 5588.24630266 -5526.74078071
entropy T*S EENTRO = 0.02413262
eigenvalues EBANDS = -562.15641888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53306625 eV
energy without entropy = -89.55719887 energy(sigma->0) = -89.54111045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.3444789E-03 (-0.3450685E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0461789 magnetization
Broyden mixing:
rms(total) = 0.96404E-03 rms(broyden)= 0.96372E-03
rms(prec ) = 0.13016E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8611
7.3367 3.7619 2.5466 2.2409 1.5092 0.9882 0.9882 1.1039 1.1039 0.9624
0.9624 0.9183 0.8162 0.8162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.36315890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47111822
PAW double counting = 5588.68093769 -5527.17557180
entropy T*S EENTRO = 0.02413177
eigenvalues EBANDS = -562.16670684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53341072 eV
energy without entropy = -89.55754250 energy(sigma->0) = -89.54145465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1298224E-03 (-0.7770598E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0461767 magnetization
Broyden mixing:
rms(total) = 0.70699E-03 rms(broyden)= 0.70693E-03
rms(prec ) = 0.93214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.5258 4.0896 2.5499 2.3726 1.7127 1.0562 1.0562 1.1209 1.1209 1.1468
1.1468 0.8145 0.8145 1.0379 0.9102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.34477306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47025285
PAW double counting = 5588.37820351 -5526.87265052
entropy T*S EENTRO = 0.02413074
eigenvalues EBANDS = -562.18454319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53354055 eV
energy without entropy = -89.55767129 energy(sigma->0) = -89.54158413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.7909997E-04 (-0.2626184E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0461137 magnetization
Broyden mixing:
rms(total) = 0.43288E-03 rms(broyden)= 0.43199E-03
rms(prec ) = 0.56235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9188
7.5867 4.4099 2.5644 2.4292 1.9147 1.9147 1.0541 1.0541 1.1403 1.1403
1.0404 1.0404 0.8161 0.8161 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.34231910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47041912
PAW double counting = 5588.08178308 -5526.57622229
entropy T*S EENTRO = 0.02413049
eigenvalues EBANDS = -562.18725007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53361965 eV
energy without entropy = -89.55775014 energy(sigma->0) = -89.54166314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1772880E-04 (-0.3945988E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0461518 magnetization
Broyden mixing:
rms(total) = 0.39179E-03 rms(broyden)= 0.39173E-03
rms(prec ) = 0.49085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9117
7.8365 4.7179 2.7841 2.5812 2.0261 1.0831 1.0831 1.3852 1.2080 1.2080
1.0972 1.0972 0.8172 0.8172 0.9330 0.9330 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.33940550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47018584
PAW double counting = 5587.88781488 -5526.38223090
entropy T*S EENTRO = 0.02413066
eigenvalues EBANDS = -562.18997148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53363738 eV
energy without entropy = -89.55776803 energy(sigma->0) = -89.54168093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.4735131E-05 (-0.1788326E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0461518 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.36068793
-Hartree energ DENC = -3054.33919115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47022496
PAW double counting = 5587.90947959 -5526.40389556
entropy T*S EENTRO = 0.02413059
eigenvalues EBANDS = -562.19022966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53364211 eV
energy without entropy = -89.55777270 energy(sigma->0) = -89.54168564
--------------------------------------------------------------------------------------------------------
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 -79.5320 2 -79.4221 3 -79.7823 4 -79.9966 5 -93.0761
6 -93.0053 7 -93.2585 8 -92.9205 9 -39.6700 10 -39.5682
11 -39.5052 12 -39.5102 13 -39.7108 14 -39.8039 15 -39.4367
16 -39.5464 17 -39.2913 18 -44.1456
E-fermi : -5.5918 XC(G=0): -2.6139 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5420 2.00000
2 -23.9985 2.00000
3 -23.6064 2.00000
4 -23.1723 2.00000
5 -14.0909 2.00000
6 -13.4084 2.00000
7 -12.6631 2.00000
8 -11.5053 2.00000
9 -10.5661 2.00000
10 -9.9889 2.00000
11 -9.5483 2.00000
12 -9.2481 2.00000
13 -8.9622 2.00000
14 -8.6385 2.00000
15 -8.5521 2.00000
16 -8.2005 2.00000
17 -7.8434 2.00000
18 -7.5780 2.00000
19 -7.2054 2.00000
20 -7.0947 2.00000
21 -6.8342 2.00000
22 -6.2004 2.00015
23 -6.1140 2.00139
24 -5.7771 2.03146
25 -5.7446 1.96048
26 -0.2617 0.00000
27 -0.0424 0.00000
28 0.3445 0.00000
29 0.6034 0.00000
30 1.0330 0.00000
31 1.2025 0.00000
32 1.2416 0.00000
33 1.4866 0.00000
34 1.5445 0.00000
35 1.6233 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5425 2.00000
2 -23.9990 2.00000
3 -23.6069 2.00000
4 -23.1728 2.00000
5 -14.0912 2.00000
6 -13.4087 2.00000
7 -12.6635 2.00000
8 -11.5060 2.00000
9 -10.5650 2.00000
10 -9.9899 2.00000
11 -9.5478 2.00000
12 -9.2513 2.00000
13 -8.9622 2.00000
14 -8.6376 2.00000
15 -8.5529 2.00000
16 -8.2008 2.00000
17 -7.8438 2.00000
18 -7.5785 2.00000
19 -7.2067 2.00000
20 -7.0962 2.00000
21 -6.8348 2.00000
22 -6.2016 2.00014
23 -6.1152 2.00135
24 -5.7807 2.03671
25 -5.7436 1.95762
26 -0.2692 -0.00000
27 0.1123 0.00000
28 0.4298 0.00000
29 0.6702 0.00000
30 0.7793 0.00000
31 1.0463 0.00000
32 1.2125 0.00000
33 1.3215 0.00000
34 1.4743 0.00000
35 1.7299 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5426 2.00000
2 -23.9990 2.00000
3 -23.6069 2.00000
4 -23.1727 2.00000
5 -14.0901 2.00000
6 -13.4084 2.00000
7 -12.6671 2.00000
8 -11.5058 2.00000
9 -10.5572 2.00000
10 -9.9905 2.00000
11 -9.5567 2.00000
12 -9.2534 2.00000
13 -8.9608 2.00000
14 -8.6400 2.00000
15 -8.5497 2.00000
16 -8.1992 2.00000
17 -7.8473 2.00000
18 -7.5777 2.00000
19 -7.2075 2.00000
20 -7.0821 2.00000
21 -6.8324 2.00000
22 -6.2023 2.00014
23 -6.1254 2.00106
24 -5.7671 2.01429
25 -5.7546 1.98717
26 -0.2106 0.00000
27 0.0182 0.00000
28 0.3302 0.00000
29 0.6475 0.00000
30 0.9181 0.00000
31 0.9351 0.00000
32 1.2243 0.00000
33 1.3428 0.00000
34 1.6404 0.00000
35 1.7781 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5426 2.00000
2 -23.9990 2.00000
3 -23.6069 2.00000
4 -23.1727 2.00000
5 -14.0911 2.00000
6 -13.4086 2.00000
7 -12.6635 2.00000
8 -11.5060 2.00000
9 -10.5660 2.00000
10 -9.9896 2.00000
11 -9.5488 2.00000
12 -9.2486 2.00000
13 -8.9629 2.00000
14 -8.6386 2.00000
15 -8.5527 2.00000
16 -8.2009 2.00000
17 -7.8444 2.00000
18 -7.5790 2.00000
19 -7.2055 2.00000
20 -7.0950 2.00000
21 -6.8348 2.00000
22 -6.2020 2.00014
23 -6.1134 2.00141
24 -5.7790 2.03427
25 -5.7452 1.96222
26 -0.2619 0.00000
27 0.0107 0.00000
28 0.4356 0.00000
29 0.6494 0.00000
30 0.7056 0.00000
31 1.2884 0.00000
32 1.3277 0.00000
33 1.4032 0.00000
34 1.5250 0.00000
35 1.6282 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5425 2.00000
2 -23.9991 2.00000
3 -23.6068 2.00000
4 -23.1727 2.00000
5 -14.0900 2.00000
6 -13.4085 2.00000
7 -12.6671 2.00000
8 -11.5059 2.00000
9 -10.5559 2.00000
10 -9.9910 2.00000
11 -9.5558 2.00000
12 -9.2561 2.00000
13 -8.9604 2.00000
14 -8.6386 2.00000
15 -8.5500 2.00000
16 -8.1989 2.00000
17 -7.8471 2.00000
18 -7.5774 2.00000
19 -7.2077 2.00000
20 -7.0827 2.00000
21 -6.8324 2.00000
22 -6.2025 2.00014
23 -6.1260 2.00104
24 -5.7686 2.01697
25 -5.7544 1.98656
26 -0.2198 0.00000
27 0.1880 0.00000
28 0.4381 0.00000
29 0.5544 0.00000
30 0.8354 0.00000
31 1.0202 0.00000
32 1.1665 0.00000
33 1.2604 0.00000
34 1.4120 0.00000
35 1.5682 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5425 2.00000
2 -23.9990 2.00000
3 -23.6068 2.00000
4 -23.1728 2.00000
5 -14.0900 2.00000
6 -13.4084 2.00000
7 -12.6671 2.00000
8 -11.5059 2.00000
9 -10.5569 2.00000
10 -9.9907 2.00000
11 -9.5568 2.00000
12 -9.2533 2.00000
13 -8.9611 2.00000
14 -8.6396 2.00000
15 -8.5499 2.00000
16 -8.1990 2.00000
17 -7.8476 2.00000
18 -7.5779 2.00000
19 -7.2066 2.00000
20 -7.0818 2.00000
21 -6.8326 2.00000
22 -6.2032 2.00014
23 -6.1240 2.00110
24 -5.7681 2.01613
25 -5.7547 1.98726
26 -0.2246 0.00000
27 0.0469 0.00000
28 0.4050 0.00000
29 0.6924 0.00000
30 0.8574 0.00000
31 0.9758 0.00000
32 1.2837 0.00000
33 1.3767 0.00000
34 1.4658 0.00000
35 1.6006 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.5425 2.00000
2 -23.9989 2.00000
3 -23.6068 2.00000
4 -23.1727 2.00000
5 -14.0912 2.00000
6 -13.4086 2.00000
7 -12.6636 2.00000
8 -11.5059 2.00000
9 -10.5647 2.00000
10 -9.9900 2.00000
11 -9.5479 2.00000
12 -9.2513 2.00000
13 -8.9626 2.00000
14 -8.6371 2.00000
15 -8.5531 2.00000
16 -8.2005 2.00000
17 -7.8442 2.00000
18 -7.5785 2.00000
19 -7.2058 2.00000
20 -7.0958 2.00000
21 -6.8350 2.00000
22 -6.2021 2.00014
23 -6.1140 2.00139
24 -5.7819 2.03834
25 -5.7433 1.95680
26 -0.2813 -0.00000
27 0.1307 0.00000
28 0.5603 0.00000
29 0.6905 0.00000
30 0.8414 0.00000
31 0.9551 0.00000
32 1.2427 0.00000
33 1.2983 0.00000
34 1.4315 0.00000
35 1.5290 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.5420 2.00000
2 -23.9986 2.00000
3 -23.6064 2.00000
4 -23.1724 2.00000
5 -14.0899 2.00000
6 -13.4083 2.00000
7 -12.6669 2.00000
8 -11.5054 2.00000
9 -10.5553 2.00000
10 -9.9908 2.00000
11 -9.5557 2.00000
12 -9.2559 2.00000
13 -8.9603 2.00000
14 -8.6377 2.00000
15 -8.5497 2.00000
16 -8.1982 2.00000
17 -7.8472 2.00000
18 -7.5769 2.00000
19 -7.2064 2.00000
20 -7.0819 2.00000
21 -6.8319 2.00000
22 -6.2028 2.00014
23 -6.1241 2.00109
24 -5.7693 2.01835
25 -5.7535 1.98442
26 -0.2397 0.00000
27 0.1979 0.00000
28 0.4710 0.00000
29 0.6093 0.00000
30 0.9563 0.00000
31 1.0924 0.00000
32 1.1267 0.00000
33 1.3105 0.00000
34 1.4111 0.00000
35 1.5583 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
13.653 -16.727 -0.045 -0.027 0.010 0.056 0.034 -0.013
-16.727 20.523 0.057 0.035 -0.013 -0.072 -0.044 0.016
-0.045 0.057 -10.227 0.011 -0.046 12.630 -0.015 0.062
-0.027 0.035 0.011 -10.215 0.054 -0.015 12.613 -0.073
0.010 -0.013 -0.046 0.054 -10.309 0.062 -0.073 12.739
0.056 -0.072 12.630 -0.015 0.062 -15.514 0.020 -0.084
0.034 -0.044 -0.015 12.613 -0.073 0.020 -15.492 0.098
-0.013 0.016 0.062 -0.073 12.739 -0.084 0.098 -15.661
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.158 0.092 -0.038 0.064 0.037 -0.015
0.571 0.140 0.146 0.088 -0.032 0.030 0.017 -0.007
0.158 0.146 2.287 -0.028 0.086 0.294 -0.017 0.063
0.092 0.088 -0.028 2.278 -0.106 -0.017 0.280 -0.074
-0.038 -0.032 0.086 -0.106 2.450 0.063 -0.074 0.406
0.064 0.030 0.294 -0.017 0.063 0.043 -0.005 0.018
0.037 0.017 -0.017 0.280 -0.074 -0.005 0.040 -0.021
-0.015 -0.007 0.063 -0.074 0.406 0.018 -0.021 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 215.22756 1308.61555 -439.48455 -85.70815 -96.84768 -581.11449
Hartree 970.80753 1657.43846 426.10268 -51.84658 -73.93745 -413.28833
E(xc) -204.13948 -203.05698 -204.47619 -0.00537 -0.08589 -0.45123
Local -1779.12601 -3501.69582 -582.17857 132.77566 167.98561 980.72131
n-local 14.08118 16.10519 15.51330 -1.84817 1.13496 2.14970
augment 8.31628 5.52316 8.22300 0.57014 -0.07685 0.29257
Kinetic 764.90331 704.33321 766.24097 7.17504 0.52523 10.49509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3965807 -5.2041829 -2.5262888 1.1125658 -1.3020641 -1.1953913
in kB -3.8397472 -8.3380239 -4.0475627 1.7825277 -2.0861376 -1.9152289
external PRESSURE = -5.4084446 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
-----------------------------------------------------------------------------------------------
-.545E+02 0.198E+03 0.794E+02 0.586E+02 -.216E+03 -.905E+02 -.388E+01 0.183E+02 0.112E+02 0.272E-03 -.905E-03 -.427E-03
-.102E+03 -.565E+02 0.645E+02 0.944E+02 0.566E+02 -.613E+02 0.783E+01 0.307E+00 -.322E+01 0.302E-03 0.211E-03 -.194E-03
0.724E+02 0.708E+02 -.179E+03 -.676E+02 -.764E+02 0.193E+03 -.485E+01 0.560E+01 -.138E+02 -.102E-03 -.182E-03 0.184E-03
0.130E+03 -.987E+02 0.921E+02 -.125E+03 0.737E+02 -.118E+03 -.567E+01 0.251E+02 0.260E+02 0.119E-03 0.610E-03 0.105E-02
0.107E+03 0.154E+03 -.138E+02 -.109E+03 -.157E+03 0.129E+02 0.211E+01 0.245E+01 0.778E+00 0.479E-03 -.306E-03 -.316E-03
-.174E+03 0.619E+02 0.523E+02 0.178E+03 -.630E+02 -.524E+02 -.379E+01 0.111E+01 0.443E-01 -.196E-03 -.796E-03 -.195E-04
0.861E+02 -.827E+02 -.159E+03 -.874E+02 0.845E+02 0.161E+03 0.108E+01 -.186E+01 -.137E+01 -.105E-03 -.124E-03 0.838E-03
-.494E+02 -.146E+03 0.538E+02 0.548E+02 0.152E+03 -.573E+02 -.485E+01 -.571E+01 0.363E+01 0.136E-03 0.656E-03 -.106E-03
0.855E+01 0.417E+02 -.301E+02 -.848E+01 -.442E+02 0.321E+02 -.733E-02 0.249E+01 -.200E+01 0.283E-04 -.475E-04 -.278E-04
0.433E+02 0.200E+02 0.289E+02 -.458E+02 -.203E+02 -.310E+02 0.240E+01 0.205E+00 0.209E+01 0.439E-04 -.417E-04 -.157E-04
-.300E+02 0.177E+02 0.431E+02 0.311E+02 -.184E+02 -.458E+02 -.116E+01 0.977E+00 0.274E+01 -.358E-05 -.955E-04 -.203E-04
-.458E+02 0.102E+02 -.263E+02 0.481E+02 -.105E+02 0.287E+02 -.224E+01 0.199E+00 -.224E+01 0.106E-04 -.586E-04 -.814E-05
0.469E+02 -.103E+02 -.249E+02 -.496E+02 0.106E+02 0.258E+02 0.299E+01 -.250E+00 -.756E+00 -.139E-04 -.107E-04 0.669E-04
-.165E+02 -.258E+02 -.456E+02 0.182E+02 0.271E+02 0.475E+02 -.196E+01 -.136E+01 -.196E+01 -.451E-05 0.501E-04 0.360E-04
0.440E+01 -.427E+02 0.181E+01 -.575E+01 0.443E+02 -.116E+01 0.133E+01 -.221E+01 -.633E+00 0.922E-04 0.954E-04 -.184E-04
-.524E+01 -.185E+02 0.472E+02 0.532E+01 0.188E+02 -.504E+02 0.170E+00 -.218E+00 0.311E+01 0.334E-04 0.924E-04 0.219E-04
-.378E+02 -.272E+02 -.150E+02 0.402E+02 0.281E+02 0.162E+02 -.230E+01 -.947E+00 -.162E+01 -.110E-03 0.554E-04 -.521E-04
0.291E+02 -.102E+03 0.824E+01 -.300E+02 0.110E+03 -.882E+01 0.767E+00 -.807E+01 0.532E+00 0.142E-04 0.724E-03 0.543E-04
-----------------------------------------------------------------------------------------------
0.120E+02 -.361E+02 -.225E+02 -.462E-13 0.426E-13 0.622E-13 -.120E+02 0.361E+02 0.225E+02 0.996E-03 -.727E-04 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71452 2.29990 4.84514 0.215226 0.010701 0.056425
5.36726 4.87537 4.53340 -0.220139 0.410381 0.020806
3.13502 3.61020 6.58313 -0.057601 0.021006 0.246516
2.90216 5.87164 5.23776 -0.250706 0.175570 -0.024718
3.31180 2.24584 5.68630 -0.104409 0.038062 -0.083231
5.95249 3.34884 4.53186 -0.208928 0.000489 -0.074015
2.73761 5.18102 6.74510 -0.210347 -0.041292 0.075519
5.24022 6.53161 4.31277 0.611157 0.087943 0.118957
3.31758 1.08757 6.61590 0.067494 -0.011511 0.025807
2.19033 2.14675 4.71824 -0.066959 -0.024916 -0.041541
6.50910 2.90506 3.21571 -0.075453 0.231701 0.048199
6.99673 3.24966 5.58340 0.025268 -0.035357 0.099339
1.29234 5.30948 7.13590 0.256548 -0.027196 0.140354
3.68609 5.85100 7.70188 -0.216942 -0.160653 -0.069959
4.32852 7.70961 4.72648 -0.021156 -0.655101 0.014925
5.18304 6.64805 2.83168 0.244064 0.142453 -0.071170
6.43551 7.01084 5.10052 0.085289 -0.039950 -0.437193
2.80054 6.84272 5.20541 -0.072404 -0.122330 -0.045020
-----------------------------------------------------------------------------------
total drift: -0.010128 0.008653 -0.002382
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5336421103 eV
energy without entropy= -89.5577726989 energy(sigma->0) = -89.54168564
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.213
2 1.230 2.975 0.004 4.209
3 1.232 2.987 0.005 4.223
4 1.250 2.943 0.010 4.204
5 0.672 0.960 0.310 1.943
6 0.668 0.950 0.307 1.925
7 0.674 0.956 0.298 1.928
8 0.674 0.922 0.200 1.796
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.149
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.15 15.67 1.14 25.96
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 160.476
User time (sec): 159.640
System time (sec): 0.836
Elapsed time (sec): 160.638
Maximum memory used (kb): 895132.
Average memory used (kb): N/A
Minor page faults: 163056
Major page faults: 0
Voluntary context switches: 3237