./iterations/neb0_image08_iter90_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:40:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.219 0.490- 5 1.64 6 1.65
2 0.560 0.460 0.400- 6 1.64 8 1.64
3 0.329 0.352 0.678- 7 1.65 5 1.65
4 0.368 0.585 0.544- 7 1.64 8 1.65
5 0.333 0.221 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.299 0.514 0.675- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.505 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.330 0.099 0.663- 5 1.49
10 0.218 0.227 0.483- 5 1.49
11 0.663 0.245 0.325- 6 1.48
12 0.697 0.314 0.560- 6 1.49
13 0.152 0.538 0.666- 7 1.49
14 0.356 0.571 0.800- 7 1.49
15 0.333 0.845 0.417- 18 0.75
16 0.473 0.684 0.332- 8 1.48
17 0.609 0.671 0.538- 8 1.49
18 0.311 0.816 0.483- 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)
0.471755970 0.218522440 0.489513210
0.559682750 0.459545450 0.400144540
0.329154130 0.352334580 0.678279820
0.368020020 0.584694990 0.544215690
0.333099050 0.221050820 0.577924290
0.602800550 0.307345210 0.444508630
0.298787960 0.514345580 0.675382080
0.504705830 0.604953900 0.453604280
0.329741830 0.099384350 0.663345200
0.217596320 0.226579380 0.483309040
0.663421500 0.244554120 0.324711870
0.697168070 0.314113270 0.559910800
0.152312130 0.538119050 0.665535930
0.356460330 0.570953070 0.800122240
0.333046160 0.845241040 0.417172110
0.472559510 0.683888050 0.332358310
0.608687020 0.671013620 0.537994300
0.311087000 0.815879070 0.483025620
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)
0.47175597 0.21852244 0.48951321
0.55968275 0.45954545 0.40014454
0.32915413 0.35233458 0.67827982
0.36802002 0.58469499 0.54421569
0.33309905 0.22105082 0.57792429
0.60280055 0.30734521 0.44450863
0.29878796 0.51434558 0.67538208
0.50470583 0.60495390 0.45360428
0.32974183 0.09938435 0.66334520
0.21759632 0.22657938 0.48330904
0.66342150 0.24455412 0.32471187
0.69716807 0.31411327 0.55991080
0.15231213 0.53811905 0.66553593
0.35646033 0.57095307 0.80012224
0.33304616 0.84524104 0.41717211
0.47255951 0.68388805 0.33235831
0.60868702 0.67101362 0.53799430
0.31108700 0.81587907 0.48302562
position of ions in cartesian coordinates (Angst):
4.71755970 2.18522440 4.89513210
5.59682750 4.59545450 4.00144540
3.29154130 3.52334580 6.78279820
3.68020020 5.84694990 5.44215690
3.33099050 2.21050820 5.77924290
6.02800550 3.07345210 4.44508630
2.98787960 5.14345580 6.75382080
5.04705830 6.04953900 4.53604280
3.29741830 0.99384350 6.63345200
2.17596320 2.26579380 4.83309040
6.63421500 2.44554120 3.24711870
6.97168070 3.14113270 5.59910800
1.52312130 5.38119050 6.65535930
3.56460330 5.70953070 8.00122240
3.33046160 8.45241040 4.17172110
4.72559510 6.83888050 3.32358310
6.08687020 6.71013620 5.37994300
3.11087000 8.15879070 4.83025620
--------------------------------------------------------------------------------------------------------
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 1357
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3751992E+03 (-0.1427636E+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 = 1088.82568966
-Hartree energ DENC = -2880.76819123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15698080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00606298
eigenvalues EBANDS = -265.74619821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.19916200 eV
energy without entropy = 375.19309902 energy(sigma->0) = 375.19714101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715990E+03 (-0.3583581E+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 = 1088.82568966
-Hartree energ DENC = -2880.76819123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15698080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00449018
eigenvalues EBANDS = -637.34360712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.60018029 eV
energy without entropy = 3.59569011 energy(sigma->0) = 3.59868356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1002811E+03 (-0.9993912E+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 = 1088.82568966
-Hartree energ DENC = -2880.76819123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15698080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01548875
eigenvalues EBANDS = -737.63569380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68090782 eV
energy without entropy = -96.69639658 energy(sigma->0) = -96.68607074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4396681E+01 (-0.4386548E+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 = 1088.82568966
-Hartree energ DENC = -2880.76819123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15698080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02069785
eigenvalues EBANDS = -742.03758344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07758836 eV
energy without entropy = -101.09828621 energy(sigma->0) = -101.08448765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8785919E-01 (-0.8781925E-01)
number of electron 50.0000206 magnetization
augmentation part 2.6930816 magnetization
Broyden mixing:
rms(total) = 0.22606E+01 rms(broyden)= 0.22597E+01
rms(prec ) = 0.27630E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -2880.76819123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15698080
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02029524
eigenvalues EBANDS = -742.12504001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.16544755 eV
energy without entropy = -101.18574279 energy(sigma->0) = -101.17221263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8586493E+01 (-0.3075502E+01)
number of electron 50.0000171 magnetization
augmentation part 2.1238509 magnetization
Broyden mixing:
rms(total) = 0.11836E+01 rms(broyden)= 0.11832E+01
rms(prec ) = 0.13159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
1.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -2982.26496670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94590478
PAW double counting = 3146.60237096 -3084.97935610
entropy T*S EENTRO = 0.01901961
eigenvalues EBANDS = -637.36276774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57895434 eV
energy without entropy = -92.59797395 energy(sigma->0) = -92.58529421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8572062E+00 (-0.1679628E+00)
number of electron 50.0000167 magnetization
augmentation part 2.0386941 magnetization
Broyden mixing:
rms(total) = 0.48028E+00 rms(broyden)= 0.48021E+00
rms(prec ) = 0.58477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1135 1.4428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3008.47751973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09372855
PAW double counting = 4843.15456317 -4781.64983554
entropy T*S EENTRO = 0.01663861
eigenvalues EBANDS = -612.32016401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72174811 eV
energy without entropy = -91.73838672 energy(sigma->0) = -91.72729431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3785835E+00 (-0.5607269E-01)
number of electron 50.0000169 magnetization
augmentation part 2.0584267 magnetization
Broyden mixing:
rms(total) = 0.16158E+00 rms(broyden)= 0.16156E+00
rms(prec ) = 0.22123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.1887 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3024.20718092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39339495
PAW double counting = 5609.46598873 -5547.96970021
entropy T*S EENTRO = 0.01512030
eigenvalues EBANDS = -597.50162829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34316459 eV
energy without entropy = -91.35828489 energy(sigma->0) = -91.34820469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8232810E-01 (-0.1284867E-01)
number of electron 50.0000169 magnetization
augmentation part 2.0601444 magnetization
Broyden mixing:
rms(total) = 0.42446E-01 rms(broyden)= 0.42424E-01
rms(prec ) = 0.86203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
2.4659 1.0949 1.0949 1.7106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3039.99558930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38740575
PAW double counting = 5906.48073475 -5845.03779440
entropy T*S EENTRO = 0.01505717
eigenvalues EBANDS = -582.57149130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26083649 eV
energy without entropy = -91.27589366 energy(sigma->0) = -91.26585555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9308476E-02 (-0.4661741E-02)
number of electron 50.0000168 magnetization
augmentation part 2.0494930 magnetization
Broyden mixing:
rms(total) = 0.30641E-01 rms(broyden)= 0.30628E-01
rms(prec ) = 0.53554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6522
2.5023 2.5023 0.9473 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3050.21186740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78988765
PAW double counting = 5921.86273449 -5860.43488230
entropy T*S EENTRO = 0.01541428
eigenvalues EBANDS = -572.73365559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25152802 eV
energy without entropy = -91.26694230 energy(sigma->0) = -91.25666611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4704649E-02 (-0.1361918E-02)
number of electron 50.0000169 magnetization
augmentation part 2.0570350 magnetization
Broyden mixing:
rms(total) = 0.15534E-01 rms(broyden)= 0.15526E-01
rms(prec ) = 0.30374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
2.8215 2.0198 2.0198 0.9433 1.1484 1.1484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3051.38399111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68349853
PAW double counting = 5831.52260725 -5770.04652512
entropy T*S EENTRO = 0.01533743
eigenvalues EBANDS = -571.50800050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25623267 eV
energy without entropy = -91.27157010 energy(sigma->0) = -91.26134515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.2983210E-02 (-0.3210078E-03)
number of electron 50.0000169 magnetization
augmentation part 2.0577627 magnetization
Broyden mixing:
rms(total) = 0.12521E-01 rms(broyden)= 0.12520E-01
rms(prec ) = 0.20345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
3.5847 2.5893 1.9602 1.0047 1.0047 1.1406 1.1406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3054.36749455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78456823
PAW double counting = 5853.91712825 -5792.43745638
entropy T*S EENTRO = 0.01527508
eigenvalues EBANDS = -568.63207737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25921588 eV
energy without entropy = -91.27449095 energy(sigma->0) = -91.26430757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3590909E-02 (-0.1637132E-03)
number of electron 50.0000168 magnetization
augmentation part 2.0548229 magnetization
Broyden mixing:
rms(total) = 0.45211E-02 rms(broyden)= 0.45169E-02
rms(prec ) = 0.90076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
4.4361 2.5568 2.1542 1.3332 0.9430 1.0523 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3055.92239900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80134489
PAW double counting = 5855.61983546 -5794.14252551
entropy T*S EENTRO = 0.01533636
eigenvalues EBANDS = -567.09523984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26280679 eV
energy without entropy = -91.27814315 energy(sigma->0) = -91.26791891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3110109E-02 (-0.6086509E-04)
number of electron 50.0000168 magnetization
augmentation part 2.0540068 magnetization
Broyden mixing:
rms(total) = 0.41577E-02 rms(broyden)= 0.41559E-02
rms(prec ) = 0.63187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
5.5179 2.6709 2.3953 1.6017 0.9099 1.0839 1.0839 1.0647 1.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.63797865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81503920
PAW double counting = 5863.62330242 -5802.14771774
entropy T*S EENTRO = 0.01536498
eigenvalues EBANDS = -566.39476796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26591690 eV
energy without entropy = -91.28128187 energy(sigma->0) = -91.27103855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2000857E-02 (-0.1869183E-04)
number of electron 50.0000168 magnetization
augmentation part 2.0536039 magnetization
Broyden mixing:
rms(total) = 0.41140E-02 rms(broyden)= 0.41136E-02
rms(prec ) = 0.54359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0058
6.3574 2.8715 2.4438 1.9447 1.1951 1.1951 0.9388 0.9388 1.0866 1.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.87976304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81957831
PAW double counting = 5865.20762380 -5803.73393826
entropy T*S EENTRO = 0.01534393
eigenvalues EBANDS = -566.15760335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26791775 eV
energy without entropy = -91.28326168 energy(sigma->0) = -91.27303240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1145102E-02 (-0.4130731E-04)
number of electron 50.0000168 magnetization
augmentation part 2.0552450 magnetization
Broyden mixing:
rms(total) = 0.22879E-02 rms(broyden)= 0.22852E-02
rms(prec ) = 0.30630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
6.8522 3.1756 2.5480 1.9770 1.1504 1.1504 1.1581 0.9616 0.9368 1.0085
1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.65064802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80126009
PAW double counting = 5855.83102147 -5794.35359961
entropy T*S EENTRO = 0.01531281
eigenvalues EBANDS = -566.37325044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26906285 eV
energy without entropy = -91.28437566 energy(sigma->0) = -91.27416712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3076705E-03 (-0.7061117E-05)
number of electron 50.0000168 magnetization
augmentation part 2.0551092 magnetization
Broyden mixing:
rms(total) = 0.14184E-02 rms(broyden)= 0.14179E-02
rms(prec ) = 0.18210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9895
7.0380 3.3498 2.5857 2.2206 1.6019 1.1220 1.1220 1.1034 1.1034 0.9026
0.9026 0.8228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.67613215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80259692
PAW double counting = 5857.35511855 -5795.87856045
entropy T*S EENTRO = 0.01533728
eigenvalues EBANDS = -566.34857152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26937053 eV
energy without entropy = -91.28470780 energy(sigma->0) = -91.27448295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2643477E-03 (-0.5082153E-05)
number of electron 50.0000168 magnetization
augmentation part 2.0549875 magnetization
Broyden mixing:
rms(total) = 0.12751E-02 rms(broyden)= 0.12747E-02
rms(prec ) = 0.15782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
7.3428 4.0741 2.5685 2.4526 1.8255 1.1454 1.1454 1.0577 1.0577 0.9047
0.9047 0.8499 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.63345643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80062431
PAW double counting = 5857.14976849 -5795.67302568
entropy T*S EENTRO = 0.01534067
eigenvalues EBANDS = -566.38972709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26963487 eV
energy without entropy = -91.28497555 energy(sigma->0) = -91.27474843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6421333E-04 (-0.7747557E-06)
number of electron 50.0000168 magnetization
augmentation part 2.0548316 magnetization
Broyden mixing:
rms(total) = 0.64805E-03 rms(broyden)= 0.64794E-03
rms(prec ) = 0.81695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9940
7.5512 4.2022 2.6613 2.4328 1.8679 1.0196 1.0196 1.1631 1.1631 1.0563
1.0563 0.9226 0.9002 0.9002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.63867381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80128459
PAW double counting = 5857.80628564 -5796.32984130
entropy T*S EENTRO = 0.01533482
eigenvalues EBANDS = -566.38492988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26969909 eV
energy without entropy = -91.28503391 energy(sigma->0) = -91.27481069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3740954E-04 (-0.1638140E-05)
number of electron 50.0000168 magnetization
augmentation part 2.0548106 magnetization
Broyden mixing:
rms(total) = 0.38451E-03 rms(broyden)= 0.38380E-03
rms(prec ) = 0.49740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9738
7.7185 4.5062 2.5985 2.5985 1.8002 1.5084 0.9747 0.9747 1.1514 1.1514
0.9835 0.9835 0.9394 0.9394 0.7793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.64044678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80154764
PAW double counting = 5858.11923449 -5796.64277495
entropy T*S EENTRO = 0.01532786
eigenvalues EBANDS = -566.38346560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26973650 eV
energy without entropy = -91.28506436 energy(sigma->0) = -91.27484578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1767339E-04 (-0.3230980E-06)
number of electron 50.0000168 magnetization
augmentation part 2.0547947 magnetization
Broyden mixing:
rms(total) = 0.34398E-03 rms(broyden)= 0.34394E-03
rms(prec ) = 0.43959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9895
7.8898 4.7457 2.8220 2.4122 2.0474 2.0474 0.9882 0.9882 1.1488 1.1488
1.0307 1.0307 0.9267 0.9267 0.8391 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.64302898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80172590
PAW double counting = 5858.53682353 -5797.06047239
entropy T*S EENTRO = 0.01532908
eigenvalues EBANDS = -566.38097217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26975417 eV
energy without entropy = -91.28508325 energy(sigma->0) = -91.27486386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.1090028E-04 (-0.2028774E-06)
number of electron 50.0000168 magnetization
augmentation part 2.0547558 magnetization
Broyden mixing:
rms(total) = 0.17621E-03 rms(broyden)= 0.17612E-03
rms(prec ) = 0.21091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
7.9602 4.9965 3.0978 2.6974 2.2069 1.8823 1.0310 1.0310 1.2127 1.2127
1.1004 1.1004 0.8827 0.8827 0.8922 0.8922 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.64757140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80200755
PAW double counting = 5858.87819361 -5797.40195541
entropy T*S EENTRO = 0.01533158
eigenvalues EBANDS = -566.37661184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26976507 eV
energy without entropy = -91.28509665 energy(sigma->0) = -91.27487560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2665998E-05 (-0.1292579E-06)
number of electron 50.0000168 magnetization
augmentation part 2.0547558 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1088.82568966
-Hartree energ DENC = -3056.64520528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80188347
PAW double counting = 5858.75727448 -5797.28099940
entropy T*S EENTRO = 0.01533271
eigenvalues EBANDS = -566.37889456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26976774 eV
energy without entropy = -91.28510044 energy(sigma->0) = -91.27487864
--------------------------------------------------------------------------------------------------------
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 -79.6847 2 -79.7025 3 -79.7168 4 -79.7503 5 -93.1585
6 -93.1262 7 -93.1618 8 -93.1700 9 -39.6899 10 -39.6582
11 -39.6927 12 -39.6481 13 -39.7052 14 -39.7047 15 -40.3377
16 -39.7099 17 -39.6980 18 -40.3642
E-fermi : -5.7501 XC(G=0): -2.5883 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3158 2.00000
2 -23.7919 2.00000
3 -23.7855 2.00000
4 -23.2415 2.00000
5 -14.2485 2.00000
6 -13.0615 2.00000
7 -12.9815 2.00000
8 -11.0277 2.00000
9 -10.3356 2.00000
10 -9.7511 2.00000
11 -9.5367 2.00000
12 -9.2425 2.00000
13 -9.1399 2.00000
14 -8.8970 2.00000
15 -8.6942 2.00000
16 -8.4776 2.00000
17 -8.0477 2.00000
18 -7.7017 2.00000
19 -7.6338 2.00000
20 -7.1560 2.00000
21 -6.9455 2.00000
22 -6.8195 2.00000
23 -6.2473 2.00246
24 -6.1819 2.00924
25 -5.9129 1.98705
26 0.1847 0.00000
27 0.3952 0.00000
28 0.4581 0.00000
29 0.5945 0.00000
30 0.7700 0.00000
31 1.2928 0.00000
32 1.4082 0.00000
33 1.4989 0.00000
34 1.5203 0.00000
35 1.7548 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7923 2.00000
3 -23.7860 2.00000
4 -23.2420 2.00000
5 -14.2486 2.00000
6 -13.0620 2.00000
7 -12.9817 2.00000
8 -11.0283 2.00000
9 -10.3341 2.00000
10 -9.7526 2.00000
11 -9.5371 2.00000
12 -9.2430 2.00000
13 -9.1411 2.00000
14 -8.8973 2.00000
15 -8.6944 2.00000
16 -8.4782 2.00000
17 -8.0481 2.00000
18 -7.7025 2.00000
19 -7.6349 2.00000
20 -7.1571 2.00000
21 -6.9464 2.00000
22 -6.8207 2.00000
23 -6.2447 2.00261
24 -6.1816 2.00930
25 -5.9196 2.00256
26 0.3005 0.00000
27 0.3636 0.00000
28 0.5569 0.00000
29 0.6580 0.00000
30 0.7462 0.00000
31 0.9558 0.00000
32 1.3634 0.00000
33 1.4324 0.00000
34 1.6872 0.00000
35 1.7060 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7925 2.00000
3 -23.7859 2.00000
4 -23.2419 2.00000
5 -14.2479 2.00000
6 -13.0640 2.00000
7 -12.9819 2.00000
8 -11.0264 2.00000
9 -10.3108 2.00000
10 -9.7494 2.00000
11 -9.5767 2.00000
12 -9.2991 2.00000
13 -9.1369 2.00000
14 -8.8857 2.00000
15 -8.6059 2.00000
16 -8.4774 2.00000
17 -8.0842 2.00000
18 -7.6931 2.00000
19 -7.6342 2.00000
20 -7.1587 2.00000
21 -6.9401 2.00000
22 -6.8364 2.00000
23 -6.2525 2.00219
24 -6.1857 2.00863
25 -5.9072 1.97248
26 0.2547 0.00000
27 0.4547 0.00000
28 0.5044 0.00000
29 0.6437 0.00000
30 0.9104 0.00000
31 1.1427 0.00000
32 1.2489 0.00000
33 1.3897 0.00000
34 1.5634 0.00000
35 1.6928 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3162 2.00000
2 -23.7924 2.00000
3 -23.7860 2.00000
4 -23.2419 2.00000
5 -14.2487 2.00000
6 -13.0618 2.00000
7 -12.9817 2.00000
8 -11.0282 2.00000
9 -10.3356 2.00000
10 -9.7516 2.00000
11 -9.5371 2.00000
12 -9.2429 2.00000
13 -9.1408 2.00000
14 -8.8977 2.00000
15 -8.6946 2.00000
16 -8.4770 2.00000
17 -8.0488 2.00000
18 -7.7023 2.00000
19 -7.6347 2.00000
20 -7.1573 2.00000
21 -6.9449 2.00000
22 -6.8204 2.00000
23 -6.2478 2.00244
24 -6.1839 2.00892
25 -5.9146 1.99126
26 0.2781 0.00000
27 0.4222 0.00000
28 0.5138 0.00000
29 0.6196 0.00000
30 0.7444 0.00000
31 0.8899 0.00000
32 1.2839 0.00000
33 1.6066 0.00000
34 1.6323 0.00000
35 1.7618 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.7924 2.00000
3 -23.7860 2.00000
4 -23.2419 2.00000
5 -14.2478 2.00000
6 -13.0642 2.00000
7 -12.9819 2.00000
8 -11.0263 2.00000
9 -10.3091 2.00000
10 -9.7501 2.00000
11 -9.5770 2.00000
12 -9.2992 2.00000
13 -9.1376 2.00000
14 -8.8856 2.00000
15 -8.6054 2.00000
16 -8.4776 2.00000
17 -8.0842 2.00000
18 -7.6932 2.00000
19 -7.6343 2.00000
20 -7.1587 2.00000
21 -6.9405 2.00000
22 -6.8364 2.00000
23 -6.2498 2.00233
24 -6.1840 2.00889
25 -5.9133 1.98802
26 0.3290 0.00000
27 0.5296 0.00000
28 0.5736 0.00000
29 0.6807 0.00000
30 0.8945 0.00000
31 1.0124 0.00000
32 1.2608 0.00000
33 1.3823 0.00000
34 1.4334 0.00000
35 1.5388 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.7925 2.00000
3 -23.7860 2.00000
4 -23.2419 2.00000
5 -14.2478 2.00000
6 -13.0641 2.00000
7 -12.9818 2.00000
8 -11.0265 2.00000
9 -10.3106 2.00000
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12 -9.2991 2.00000
13 -9.1374 2.00000
14 -8.8858 2.00000
15 -8.6059 2.00000
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17 -8.0848 2.00000
18 -7.6931 2.00000
19 -7.6341 2.00000
20 -7.1587 2.00000
21 -6.9390 2.00000
22 -6.8362 2.00000
23 -6.2524 2.00220
24 -6.1867 2.00847
25 -5.9081 1.97495
26 0.3483 0.00000
27 0.4038 0.00000
28 0.5674 0.00000
29 0.6986 0.00000
30 0.9182 0.00000
31 1.0083 0.00000
32 1.2275 0.00000
33 1.3639 0.00000
34 1.4993 0.00000
35 1.6935 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.7923 2.00000
3 -23.7859 2.00000
4 -23.2421 2.00000
5 -14.2487 2.00000
6 -13.0619 2.00000
7 -12.9817 2.00000
8 -11.0283 2.00000
9 -10.3339 2.00000
10 -9.7524 2.00000
11 -9.5371 2.00000
12 -9.2431 2.00000
13 -9.1417 2.00000
14 -8.8975 2.00000
15 -8.6943 2.00000
16 -8.4771 2.00000
17 -8.0487 2.00000
18 -7.7024 2.00000
19 -7.6351 2.00000
20 -7.1575 2.00000
21 -6.9453 2.00000
22 -6.8203 2.00000
23 -6.2444 2.00263
24 -6.1826 2.00914
25 -5.9206 2.00458
26 0.2879 0.00000
27 0.4139 0.00000
28 0.5545 0.00000
29 0.6796 0.00000
30 0.8576 0.00000
31 1.0417 0.00000
32 1.2171 0.00000
33 1.3582 0.00000
34 1.5465 0.00000
35 1.7450 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3156 2.00000
2 -23.7920 2.00000
3 -23.7856 2.00000
4 -23.2416 2.00000
5 -14.2477 2.00000
6 -13.0640 2.00000
7 -12.9816 2.00000
8 -11.0259 2.00000
9 -10.3086 2.00000
10 -9.7498 2.00000
11 -9.5766 2.00000
12 -9.2988 2.00000
13 -9.1378 2.00000
14 -8.8853 2.00000
15 -8.6052 2.00000
16 -8.4762 2.00000
17 -8.0843 2.00000
18 -7.6925 2.00000
19 -7.6338 2.00000
20 -7.1584 2.00000
21 -6.9390 2.00000
22 -6.8356 2.00000
23 -6.2491 2.00237
24 -6.1847 2.00879
25 -5.9135 1.98850
26 0.3584 0.00000
27 0.4921 0.00000
28 0.5705 0.00000
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30 0.9863 0.00000
31 1.1887 0.00000
32 1.2028 0.00000
33 1.3470 0.00000
34 1.4928 0.00000
35 1.5910 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
13.679 -16.760 -0.043 -0.021 0.004 0.054 0.026 -0.005
-16.760 20.566 0.055 0.026 -0.005 -0.069 -0.033 0.006
-0.043 0.055 -10.250 0.012 -0.038 12.661 -0.016 0.051
-0.021 0.026 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.004 -0.005 -0.038 0.062 -10.344 0.051 -0.083 12.787
0.054 -0.069 12.661 -0.016 0.051 -15.560 0.021 -0.068
0.026 -0.033 -0.016 12.663 -0.083 0.021 -15.562 0.112
-0.005 0.006 0.051 -0.083 12.787 -0.068 0.112 -15.728
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.150 0.071 -0.014 0.061 0.029 -0.006
0.571 0.139 0.140 0.067 -0.012 0.028 0.013 -0.003
0.150 0.140 2.265 -0.028 0.075 0.280 -0.017 0.052
0.071 0.067 -0.028 2.291 -0.118 -0.017 0.287 -0.085
-0.014 -0.012 0.075 -0.118 2.457 0.052 -0.085 0.410
0.061 0.028 0.280 -0.017 0.052 0.039 -0.005 0.015
0.029 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.006 -0.003 0.052 -0.085 0.410 0.015 -0.024 0.077
------------------------ 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 74.18946 1233.83172 -219.19762 -66.22989 -56.10848 -722.41954
Hartree 786.13887 1688.45632 582.04330 -52.47534 -38.55907 -469.41502
E(xc) -204.56913 -203.97653 -204.66500 -0.05365 -0.09017 -0.64266
Local -1440.88673 -3483.15289 -947.54161 118.82104 91.46864 1167.43691
n-local 15.05317 14.58118 15.35200 -0.02195 0.10707 0.70661
augment 7.60691 6.93877 7.77701 0.00439 0.06265 0.77371
Kinetic 751.85438 733.58145 755.11766 -0.61263 3.14225 23.54876
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0800059 -2.2069221 -3.5811966 -0.5680268 0.0228852 -0.0112331
in kB -4.9347157 -3.5358806 -5.7377120 -0.9100797 0.0366662 -0.0179974
external PRESSURE = -4.7361028 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.191E+03 0.642E+02 0.377E+02 -.209E+03 -.728E+02 -.154E+01 0.177E+02 0.851E+01 0.581E-04 -.219E-03 -.707E-04
-.119E+03 -.434E+02 0.170E+03 0.121E+03 0.448E+02 -.190E+03 -.222E+01 -.131E+01 0.198E+02 0.563E-04 0.123E-03 -.359E-03
0.683E+02 0.642E+02 -.195E+03 -.631E+02 -.704E+02 0.215E+03 -.517E+01 0.619E+01 -.201E+02 -.852E-04 -.534E-04 0.186E-03
0.949E+02 -.151E+03 0.128E+02 -.108E+03 0.160E+03 -.212E+02 0.130E+02 -.977E+01 0.830E+01 -.631E-04 0.219E-03 -.448E-04
0.118E+03 0.139E+03 -.136E+02 -.120E+03 -.141E+03 0.133E+02 0.258E+01 0.222E+01 0.301E+00 0.330E-03 -.119E-03 -.234E-03
-.169E+03 0.763E+02 0.375E+02 0.173E+03 -.770E+02 -.374E+02 -.338E+01 0.717E+00 -.328E-01 -.362E-03 -.652E-04 -.600E-06
0.108E+03 -.857E+02 -.135E+03 -.109E+03 0.872E+02 0.137E+03 0.167E+01 -.164E+01 -.225E+01 0.962E-04 0.220E-03 -.133E-03
-.779E+02 -.154E+03 0.548E+02 0.800E+02 0.156E+03 -.558E+02 -.211E+01 -.280E+01 0.104E+01 -.164E-03 -.171E-03 0.282E-04
0.109E+02 0.416E+02 -.286E+02 -.110E+02 -.442E+02 0.304E+02 0.674E-01 0.262E+01 -.184E+01 -.554E-05 -.440E-04 0.181E-04
0.457E+02 0.143E+02 0.273E+02 -.481E+02 -.142E+02 -.292E+02 0.242E+01 -.103E+00 0.199E+01 -.156E-04 -.619E-05 -.978E-05
-.313E+02 0.244E+02 0.392E+02 0.327E+02 -.259E+02 -.418E+02 -.132E+01 0.135E+01 0.263E+01 -.218E-07 -.152E-04 -.307E-04
-.454E+02 0.727E+01 -.295E+02 0.474E+02 -.713E+01 0.319E+02 -.198E+01 -.132E+00 -.243E+01 0.210E-04 -.390E-05 0.269E-04
0.514E+02 -.146E+02 -.103E+02 -.546E+02 0.151E+02 0.101E+02 0.314E+01 -.510E+00 0.213E+00 -.259E-04 0.358E-05 0.210E-04
-.630E+01 -.237E+02 -.489E+02 0.754E+01 0.249E+02 0.516E+02 -.124E+01 -.121E+01 -.269E+01 0.136E-04 0.245E-04 0.421E-04
0.483E+01 -.205E+02 0.284E+02 -.348E+01 0.226E+02 -.327E+02 -.144E+01 -.194E+01 0.440E+01 0.205E-04 0.350E-05 0.314E-04
0.951E+00 -.320E+02 0.431E+02 -.165E+01 0.337E+02 -.458E+02 0.697E+00 -.172E+01 0.266E+01 0.408E-05 0.207E-04 -.245E-04
-.398E+02 -.322E+02 -.194E+02 0.419E+02 0.336E+02 0.212E+02 -.218E+01 -.140E+01 -.177E+01 -.187E-05 0.149E-04 0.698E-05
0.198E+02 -.121E+02 -.112E+02 -.213E+02 0.103E+02 0.155E+02 0.149E+01 0.199E+01 -.439E+01 0.304E-04 0.790E-05 0.118E-04
-----------------------------------------------------------------------------------------------
-.245E+01 -.102E+02 -.144E+02 0.675E-13 0.604E-13 0.266E-13 0.245E+01 0.103E+02 0.144E+02 -.941E-04 -.606E-04 -.535E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71756 2.18522 4.89513 0.012339 0.055991 -0.007636
5.59683 4.59545 4.00145 0.011856 0.029848 0.084917
3.29154 3.52335 6.78280 -0.009709 -0.065379 -0.119445
3.68020 5.84695 5.44216 0.189866 -0.007450 -0.140466
3.33099 2.21051 5.77924 -0.018427 0.003357 0.038025
6.02801 3.07345 4.44509 -0.010835 -0.054781 0.009292
2.98788 5.14346 6.75382 -0.020870 -0.063107 0.063636
5.04706 6.04954 4.53604 -0.046556 -0.079692 0.037745
3.29742 0.99384 6.63345 0.000265 0.038586 -0.026776
2.17596 2.26579 4.83309 0.042915 -0.003846 0.054132
6.63421 2.44554 3.24712 0.007109 -0.088281 0.019904
6.97168 3.14113 5.59911 0.011268 0.002904 -0.032339
1.52312 5.38119 6.65536 0.000447 0.000388 -0.003500
3.56460 5.70953 8.00122 0.004449 0.014048 0.008359
3.33046 8.45241 4.17172 -0.096170 0.107479 0.108349
4.72560 6.83888 3.32358 -0.002755 -0.036105 0.031989
6.08687 6.71014 5.37994 -0.026768 -0.026289 -0.025107
3.11087 8.15879 4.83026 -0.048424 0.172329 -0.101079
-----------------------------------------------------------------------------------
total drift: 0.006225 0.015746 0.011182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2697677356 eV
energy without entropy= -91.2851004417 energy(sigma->0) = -91.27487864
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.213
2 1.237 2.972 0.005 4.215
3 1.238 2.964 0.005 4.208
4 1.236 2.973 0.005 4.214
5 0.672 0.952 0.301 1.925
6 0.672 0.957 0.305 1.934
7 0.673 0.957 0.305 1.936
8 0.673 0.953 0.301 1.927
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
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): 159.770
User time (sec): 158.950
System time (sec): 0.820
Elapsed time (sec): 159.932
Maximum memory used (kb): 891056.
Average memory used (kb): N/A
Minor page faults: 157259
Major page faults: 0
Voluntary context switches: 3886