./iterations/neb0_image06_iter140_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 03:00:52
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 0.486- 5 1.64 6 1.65
2 0.574 0.479 0.431- 6 1.63 8 1.63
3 0.314 0.353 0.671- 7 1.64 5 1.66
4 0.335 0.568 0.511- 7 1.66 8 1.72
5 0.330 0.223 0.570- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.605 0.320 0.450- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.286 0.514 0.661- 14 1.50 13 1.50 3 1.64 4 1.66
8 0.488 0.616 0.447- 16 1.48 17 1.49 2 1.63 4 1.72
9 0.332 0.105 0.659- 5 1.48
10 0.217 0.219 0.472- 5 1.49
11 0.659 0.268 0.323- 6 1.48
12 0.704 0.313 0.561- 6 1.49
13 0.141 0.536 0.688- 7 1.50
14 0.369 0.587 0.763- 7 1.50
15 0.393 0.808 0.495- 18 0.76
16 0.475 0.671 0.309- 8 1.48
17 0.587 0.698 0.523- 8 1.49
18 0.332 0.765 0.511- 15 0.76
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)
0.471009990 0.230055180 0.486018800
0.573621980 0.478711040 0.431453850
0.313524840 0.352891960 0.670535220
0.335492070 0.567819720 0.511170430
0.330135750 0.222608030 0.569585910
0.604610200 0.320100610 0.450403450
0.286380240 0.514479480 0.660894080
0.487909070 0.616472570 0.446771760
0.331693650 0.104683340 0.659128060
0.217311170 0.219132790 0.472311870
0.658525480 0.267919060 0.322680900
0.704159730 0.312777040 0.560694640
0.140566400 0.536243240 0.688380160
0.369251010 0.586643150 0.762614830
0.393196150 0.808166750 0.495452290
0.474585370 0.670724200 0.309245740
0.586505390 0.697695890 0.523127970
0.331607530 0.765393800 0.510588040
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)
0.47100999 0.23005518 0.48601880
0.57362198 0.47871104 0.43145385
0.31352484 0.35289196 0.67053522
0.33549207 0.56781972 0.51117043
0.33013575 0.22260803 0.56958591
0.60461020 0.32010061 0.45040345
0.28638024 0.51447948 0.66089408
0.48790907 0.61647257 0.44677176
0.33169365 0.10468334 0.65912806
0.21731117 0.21913279 0.47231187
0.65852548 0.26791906 0.32268090
0.70415973 0.31277704 0.56069464
0.14056640 0.53624324 0.68838016
0.36925101 0.58664315 0.76261483
0.39319615 0.80816675 0.49545229
0.47458537 0.67072420 0.30924574
0.58650539 0.69769589 0.52312797
0.33160753 0.76539380 0.51058804
position of ions in cartesian coordinates (Angst):
4.71009990 2.30055180 4.86018800
5.73621980 4.78711040 4.31453850
3.13524840 3.52891960 6.70535220
3.35492070 5.67819720 5.11170430
3.30135750 2.22608030 5.69585910
6.04610200 3.20100610 4.50403450
2.86380240 5.14479480 6.60894080
4.87909070 6.16472570 4.46771760
3.31693650 1.04683340 6.59128060
2.17311170 2.19132790 4.72311870
6.58525480 2.67919060 3.22680900
7.04159730 3.12777040 5.60694640
1.40566400 5.36243240 6.88380160
3.69251010 5.86643150 7.62614830
3.93196150 8.08166750 4.95452290
4.74585370 6.70724200 3.09245740
5.86505390 6.97695890 5.23127970
3.31607530 7.65393800 5.10588040
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4065 (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) : 0.3707889E+03 (-0.1433934E+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 = 1135.87491536
-Hartree energ DENC = -2928.04064264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45996102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01581781
eigenvalues EBANDS = -270.21431034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.78892358 eV
energy without entropy = 370.80474139 energy(sigma->0) = 370.79419618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3672461E+03 (-0.3550665E+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 = 1135.87491536
-Hartree energ DENC = -2928.04064264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45996102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00206912
eigenvalues EBANDS = -637.47831560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.54280525 eV
energy without entropy = 3.54073613 energy(sigma->0) = 3.54211554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9946862E+02 (-0.9914056E+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 = 1135.87491536
-Hartree energ DENC = -2928.04064264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45996102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01991944
eigenvalues EBANDS = -736.96478870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.92581753 eV
energy without entropy = -95.94573697 energy(sigma->0) = -95.93245734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4395445E+01 (-0.4382799E+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 = 1135.87491536
-Hartree energ DENC = -2928.04064264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45996102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02613501
eigenvalues EBANDS = -741.36644892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32126217 eV
energy without entropy = -100.34739718 energy(sigma->0) = -100.32997384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8774210E-01 (-0.8770369E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6869332 magnetization
Broyden mixing:
rms(total) = 0.22461E+01 rms(broyden)= 0.22452E+01
rms(prec ) = 0.27476E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -2928.04064264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.45996102
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02588994
eigenvalues EBANDS = -741.45394595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40900427 eV
energy without entropy = -100.43489422 energy(sigma->0) = -100.41763425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8503355E+01 (-0.3052941E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1182548 magnetization
Broyden mixing:
rms(total) = 0.11740E+01 rms(broyden)= 0.11737E+01
rms(prec ) = 0.13050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
1.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3029.39082675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16037290
PAW double counting = 3126.81718305 -3065.17643648
entropy T*S EENTRO = 0.02192015
eigenvalues EBANDS = -636.84792826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.90564883 eV
energy without entropy = -91.92756899 energy(sigma->0) = -91.91295555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8163816E+00 (-0.1704038E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0310501 magnetization
Broyden mixing:
rms(total) = 0.48132E+00 rms(broyden)= 0.48126E+00
rms(prec ) = 0.58663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.1204 1.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3055.70204084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24428041
PAW double counting = 4788.95916246 -4727.42810861
entropy T*S EENTRO = 0.01898688
eigenvalues EBANDS = -611.69161410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08926725 eV
energy without entropy = -91.10825413 energy(sigma->0) = -91.09559621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3791288E+00 (-0.5499737E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0535937 magnetization
Broyden mixing:
rms(total) = 0.16516E+00 rms(broyden)= 0.16515E+00
rms(prec ) = 0.22661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1838 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3071.40162768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49461356
PAW double counting = 5526.58205298 -5465.04992546
entropy T*S EENTRO = 0.01566883
eigenvalues EBANDS = -596.86098724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71013845 eV
energy without entropy = -90.72580728 energy(sigma->0) = -90.71536139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8905963E-01 (-0.1298642E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0539904 magnetization
Broyden mixing:
rms(total) = 0.42677E-01 rms(broyden)= 0.42654E-01
rms(prec ) = 0.87187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5245
2.3799 1.0862 1.0862 1.5458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3087.78190787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50345212
PAW double counting = 5817.93717755 -5756.46149120
entropy T*S EENTRO = 0.01373523
eigenvalues EBANDS = -581.34211120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62107881 eV
energy without entropy = -90.63481405 energy(sigma->0) = -90.62565722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1003618E-01 (-0.3726807E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0455346 magnetization
Broyden mixing:
rms(total) = 0.28732E-01 rms(broyden)= 0.28722E-01
rms(prec ) = 0.54573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6301
2.4633 2.4633 0.9457 1.1390 1.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3096.61898481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84975544
PAW double counting = 5831.83008823 -5770.36370668
entropy T*S EENTRO = 0.01293140
eigenvalues EBANDS = -572.83119277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61104263 eV
energy without entropy = -90.62397403 energy(sigma->0) = -90.61535310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3723292E-02 (-0.9196101E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0507374 magnetization
Broyden mixing:
rms(total) = 0.13987E-01 rms(broyden)= 0.13980E-01
rms(prec ) = 0.30602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5660
2.6472 2.1358 0.9864 1.2976 1.1645 1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3099.27534209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82245381
PAW double counting = 5754.94131443 -5693.43527313
entropy T*S EENTRO = 0.01273961
eigenvalues EBANDS = -570.19072510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61476592 eV
energy without entropy = -90.62750553 energy(sigma->0) = -90.61901246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2321425E-02 (-0.1920356E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0496688 magnetization
Broyden mixing:
rms(total) = 0.92497E-02 rms(broyden)= 0.92486E-02
rms(prec ) = 0.20888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7106
3.2922 2.6427 1.7221 0.9961 1.1104 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3101.64770188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90535477
PAW double counting = 5771.44582195 -5709.93966749
entropy T*S EENTRO = 0.01260550
eigenvalues EBANDS = -567.90356675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61708735 eV
energy without entropy = -90.62969285 energy(sigma->0) = -90.62128918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4282617E-02 (-0.1597782E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0506686 magnetization
Broyden mixing:
rms(total) = 0.72877E-02 rms(broyden)= 0.72860E-02
rms(prec ) = 0.12333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
3.6708 2.3724 2.3724 0.9406 1.1173 1.1173 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3103.37867287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90373898
PAW double counting = 5758.76246562 -5697.24492624
entropy T*S EENTRO = 0.01246878
eigenvalues EBANDS = -566.18651079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62136997 eV
energy without entropy = -90.63383875 energy(sigma->0) = -90.62552623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2463049E-02 (-0.7007031E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0489609 magnetization
Broyden mixing:
rms(total) = 0.28734E-02 rms(broyden)= 0.28704E-02
rms(prec ) = 0.66266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8535
5.0703 2.6549 2.2942 0.9174 1.1363 1.1497 1.1497 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.40628997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93803831
PAW double counting = 5772.82949179 -5711.31745364
entropy T*S EENTRO = 0.01248752
eigenvalues EBANDS = -565.19017358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62383301 eV
energy without entropy = -90.63632053 energy(sigma->0) = -90.62799552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2875720E-02 (-0.3885318E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0484224 magnetization
Broyden mixing:
rms(total) = 0.31204E-02 rms(broyden)= 0.31190E-02
rms(prec ) = 0.46922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
5.8239 2.7368 2.3670 1.7907 1.0857 1.0857 0.9440 0.9440 1.0809 1.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.71613557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93366778
PAW double counting = 5773.48906618 -5711.97780027
entropy T*S EENTRO = 0.01253518
eigenvalues EBANDS = -564.87810859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62670873 eV
energy without entropy = -90.63924392 energy(sigma->0) = -90.63088713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1293612E-02 (-0.1082716E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0488364 magnetization
Broyden mixing:
rms(total) = 0.14554E-02 rms(broyden)= 0.14552E-02
rms(prec ) = 0.24788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
6.6299 3.1420 2.5525 2.0046 1.1512 1.1512 1.2634 1.1250 1.1250 0.9163
0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.72922352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92805124
PAW double counting = 5771.41082196 -5709.89906333
entropy T*S EENTRO = 0.01251822
eigenvalues EBANDS = -564.86117347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62800235 eV
energy without entropy = -90.64052056 energy(sigma->0) = -90.63217509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.8494162E-03 (-0.1263744E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0492857 magnetization
Broyden mixing:
rms(total) = 0.12456E-02 rms(broyden)= 0.12447E-02
rms(prec ) = 0.16895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0192
7.2324 3.5523 2.5967 2.0755 1.5859 1.0770 1.0770 1.1126 1.1126 0.9215
0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.65398041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92209920
PAW double counting = 5769.92131137 -5708.40869442
entropy T*S EENTRO = 0.01250987
eigenvalues EBANDS = -564.93216391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62885176 eV
energy without entropy = -90.64136163 energy(sigma->0) = -90.63302172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2039255E-03 (-0.1654694E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0492764 magnetization
Broyden mixing:
rms(total) = 0.92609E-03 rms(broyden)= 0.92599E-03
rms(prec ) = 0.11858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.4412 3.7533 2.5719 2.3157 1.6000 1.1544 1.1544 1.1100 1.1100 1.0663
1.0663 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.62898808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92107893
PAW double counting = 5769.44286634 -5707.93005870
entropy T*S EENTRO = 0.01252938
eigenvalues EBANDS = -564.95655011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62905569 eV
energy without entropy = -90.64158507 energy(sigma->0) = -90.63323215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1035116E-03 (-0.3320859E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0491488 magnetization
Broyden mixing:
rms(total) = 0.76342E-03 rms(broyden)= 0.76265E-03
rms(prec ) = 0.98120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9813
7.4588 3.9990 2.4712 2.4712 1.6219 1.1525 1.1525 1.1805 1.1805 1.0799
1.0799 0.9056 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.61636718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92064549
PAW double counting = 5769.52541840 -5708.01256634
entropy T*S EENTRO = 0.01254305
eigenvalues EBANDS = -564.96889918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62915920 eV
energy without entropy = -90.64170225 energy(sigma->0) = -90.63334022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2640926E-04 (-0.9276496E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0491277 magnetization
Broyden mixing:
rms(total) = 0.32924E-03 rms(broyden)= 0.32885E-03
rms(prec ) = 0.45168E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9740
7.6437 4.4047 2.6506 2.5629 1.8365 1.0168 1.0168 1.1454 1.1454 1.1283
1.1283 1.0489 1.0489 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.61284329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92043843
PAW double counting = 5769.72555761 -5708.21280944
entropy T*S EENTRO = 0.01252517
eigenvalues EBANDS = -564.97212065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62918561 eV
energy without entropy = -90.64171078 energy(sigma->0) = -90.63336067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2562166E-04 (-0.4441180E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0491056 magnetization
Broyden mixing:
rms(total) = 0.14711E-03 rms(broyden)= 0.14695E-03
rms(prec ) = 0.21217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
7.8070 4.7770 2.8183 2.6147 1.8110 1.7832 1.0022 1.0022 1.1588 1.1588
1.1158 1.1158 0.9740 0.9740 0.9222 0.9222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.61935941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92110240
PAW double counting = 5769.92178555 -5708.40904748
entropy T*S EENTRO = 0.01252938
eigenvalues EBANDS = -564.96628821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62921123 eV
energy without entropy = -90.64174061 energy(sigma->0) = -90.63338769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1756843E-04 (-0.3164169E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0490692 magnetization
Broyden mixing:
rms(total) = 0.16615E-03 rms(broyden)= 0.16602E-03
rms(prec ) = 0.21135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9913
7.9562 4.9262 2.9916 2.4448 2.4448 1.8504 0.9806 0.9806 1.1274 1.1274
1.1350 1.1350 1.0369 1.0369 0.9161 0.9161 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.62560156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92148989
PAW double counting = 5770.10076067 -5708.58812107
entropy T*S EENTRO = 0.01252845
eigenvalues EBANDS = -564.96035173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62922880 eV
energy without entropy = -90.64175724 energy(sigma->0) = -90.63340495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3618698E-05 (-0.6068528E-07)
number of electron 50.0000028 magnetization
augmentation part 2.0490692 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.87491536
-Hartree energ DENC = -3104.62649442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92147039
PAW double counting = 5770.12245234 -5708.60981617
entropy T*S EENTRO = 0.01252811
eigenvalues EBANDS = -564.95943922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.62923242 eV
energy without entropy = -90.64176053 energy(sigma->0) = -90.63340846
--------------------------------------------------------------------------------------------------------
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 -79.6841 2 -79.5531 3 -79.6457 4 -79.6274 5 -93.1249
6 -93.0127 7 -93.1931 8 -93.3076 9 -39.6821 10 -39.6796
11 -39.5561 12 -39.5024 13 -39.7822 14 -39.6761 15 -40.9847
16 -39.7715 17 -39.7819 18 -41.2006
E-fermi : -5.6129 XC(G=0): -2.5619 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2384 2.00000
2 -23.7192 2.00000
3 -23.6734 2.00000
4 -23.1261 2.00000
5 -14.2073 2.00000
6 -13.1096 2.00000
7 -12.8866 2.00000
8 -11.2497 2.00000
9 -10.7711 2.00000
10 -9.7634 2.00000
11 -9.5554 2.00000
12 -9.2537 2.00000
13 -9.2359 2.00000
14 -8.7414 2.00000
15 -8.6288 2.00000
16 -8.3652 2.00000
17 -8.1199 2.00000
18 -7.5656 2.00000
19 -7.4925 2.00000
20 -7.1068 2.00000
21 -7.0165 2.00000
22 -6.4781 2.00000
23 -6.2736 2.00003
24 -6.1090 2.00252
25 -5.7778 1.99216
26 0.0933 0.00000
27 0.1370 0.00000
28 0.3750 0.00000
29 0.6276 0.00000
30 0.9011 0.00000
31 1.3310 0.00000
32 1.3926 0.00000
33 1.4436 0.00000
34 1.6352 0.00000
35 1.6695 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2388 2.00000
2 -23.7197 2.00000
3 -23.6739 2.00000
4 -23.1267 2.00000
5 -14.2075 2.00000
6 -13.1099 2.00000
7 -12.8872 2.00000
8 -11.2501 2.00000
9 -10.7713 2.00000
10 -9.7616 2.00000
11 -9.5570 2.00000
12 -9.2562 2.00000
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14 -8.7419 2.00000
15 -8.6277 2.00000
16 -8.3657 2.00000
17 -8.1203 2.00000
18 -7.5665 2.00000
19 -7.4940 2.00000
20 -7.1074 2.00000
21 -7.0180 2.00000
22 -6.4793 2.00000
23 -6.2741 2.00003
24 -6.1090 2.00252
25 -5.7810 1.99940
26 0.1247 0.00000
27 0.2492 0.00000
28 0.4124 0.00000
29 0.7055 0.00000
30 0.8369 0.00000
31 1.0421 0.00000
32 1.3375 0.00000
33 1.4609 0.00000
34 1.6038 0.00000
35 1.7396 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2389 2.00000
2 -23.7197 2.00000
3 -23.6739 2.00000
4 -23.1266 2.00000
5 -14.2055 2.00000
6 -13.1136 2.00000
7 -12.8901 2.00000
8 -11.2345 2.00000
9 -10.7650 2.00000
10 -9.8067 2.00000
11 -9.5528 2.00000
12 -9.2588 2.00000
13 -9.2403 2.00000
14 -8.7223 2.00000
15 -8.6261 2.00000
16 -8.3298 2.00000
17 -8.1429 2.00000
18 -7.5624 2.00000
19 -7.4915 2.00000
20 -7.0986 2.00000
21 -7.0161 2.00000
22 -6.5020 2.00000
23 -6.2749 2.00003
24 -6.1116 2.00239
25 -5.7791 1.99523
26 0.1925 0.00000
27 0.2395 0.00000
28 0.3927 0.00000
29 0.5781 0.00000
30 0.9266 0.00000
31 1.1843 0.00000
32 1.2753 0.00000
33 1.5270 0.00000
34 1.6842 0.00000
35 1.7211 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2388 2.00000
2 -23.7197 2.00000
3 -23.6739 2.00000
4 -23.1266 2.00000
5 -14.2075 2.00000
6 -13.1098 2.00000
7 -12.8870 2.00000
8 -11.2501 2.00000
9 -10.7715 2.00000
10 -9.7636 2.00000
11 -9.5562 2.00000
12 -9.2543 2.00000
13 -9.2365 2.00000
14 -8.7410 2.00000
15 -8.6294 2.00000
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18 -7.5664 2.00000
19 -7.4931 2.00000
20 -7.1078 2.00000
21 -7.0162 2.00000
22 -6.4792 2.00000
23 -6.2754 2.00003
24 -6.1095 2.00250
25 -5.7790 1.99492
26 0.1160 0.00000
27 0.1821 0.00000
28 0.5214 0.00000
29 0.6310 0.00000
30 0.7973 0.00000
31 0.9215 0.00000
32 1.3061 0.00000
33 1.5249 0.00000
34 1.7695 0.00000
35 1.8595 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2388 2.00000
2 -23.7196 2.00000
3 -23.6739 2.00000
4 -23.1267 2.00000
5 -14.2055 2.00000
6 -13.1135 2.00000
7 -12.8903 2.00000
8 -11.2342 2.00000
9 -10.7646 2.00000
10 -9.8046 2.00000
11 -9.5539 2.00000
12 -9.2604 2.00000
13 -9.2409 2.00000
14 -8.7223 2.00000
15 -8.6248 2.00000
16 -8.3294 2.00000
17 -8.1429 2.00000
18 -7.5624 2.00000
19 -7.4921 2.00000
20 -7.0984 2.00000
21 -7.0169 2.00000
22 -6.5021 2.00000
23 -6.2745 2.00003
24 -6.1111 2.00241
25 -5.7817 2.00094
26 0.2040 0.00000
27 0.3779 0.00000
28 0.5150 0.00000
29 0.6076 0.00000
30 0.9023 0.00000
31 0.9633 0.00000
32 1.3029 0.00000
33 1.4086 0.00000
34 1.5350 0.00000
35 1.6646 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2389 2.00000
2 -23.7197 2.00000
3 -23.6739 2.00000
4 -23.1265 2.00000
5 -14.2055 2.00000
6 -13.1136 2.00000
7 -12.8901 2.00000
8 -11.2343 2.00000
9 -10.7650 2.00000
10 -9.8065 2.00000
11 -9.5530 2.00000
12 -9.2588 2.00000
13 -9.2407 2.00000
14 -8.7215 2.00000
15 -8.6262 2.00000
16 -8.3297 2.00000
17 -8.1431 2.00000
18 -7.5624 2.00000
19 -7.4914 2.00000
20 -7.0986 2.00000
21 -7.0154 2.00000
22 -6.5022 2.00000
23 -6.2759 2.00003
24 -6.1111 2.00241
25 -5.7798 1.99669
26 0.1725 0.00000
27 0.3012 0.00000
28 0.4444 0.00000
29 0.6659 0.00000
30 0.9162 0.00000
31 1.0815 0.00000
32 1.2363 0.00000
33 1.4135 0.00000
34 1.5898 0.00000
35 1.6513 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2388 2.00000
2 -23.7196 2.00000
3 -23.6739 2.00000
4 -23.1267 2.00000
5 -14.2075 2.00000
6 -13.1098 2.00000
7 -12.8871 2.00000
8 -11.2500 2.00000
9 -10.7711 2.00000
10 -9.7615 2.00000
11 -9.5572 2.00000
12 -9.2564 2.00000
13 -9.2368 2.00000
14 -8.7410 2.00000
15 -8.6278 2.00000
16 -8.3657 2.00000
17 -8.1206 2.00000
18 -7.5666 2.00000
19 -7.4938 2.00000
20 -7.1075 2.00000
21 -7.0173 2.00000
22 -6.4791 2.00000
23 -6.2750 2.00003
24 -6.1087 2.00254
25 -5.7813 1.99998
26 0.1032 0.00000
27 0.2493 0.00000
28 0.5548 0.00000
29 0.8342 0.00000
30 0.8681 0.00000
31 0.9618 0.00000
32 1.2072 0.00000
33 1.3454 0.00000
34 1.4987 0.00000
35 1.6562 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2384 2.00000
2 -23.7193 2.00000
3 -23.6735 2.00000
4 -23.1263 2.00000
5 -14.2053 2.00000
6 -13.1133 2.00000
7 -12.8901 2.00000
8 -11.2339 2.00000
9 -10.7642 2.00000
10 -9.8042 2.00000
11 -9.5538 2.00000
12 -9.2601 2.00000
13 -9.2410 2.00000
14 -8.7212 2.00000
15 -8.6244 2.00000
16 -8.3291 2.00000
17 -8.1427 2.00000
18 -7.5618 2.00000
19 -7.4914 2.00000
20 -7.0978 2.00000
21 -7.0158 2.00000
22 -6.5014 2.00000
23 -6.2750 2.00003
24 -6.1101 2.00246
25 -5.7816 2.00069
26 0.1696 0.00000
27 0.3700 0.00000
28 0.5838 0.00000
29 0.7007 0.00000
30 0.9688 0.00000
31 1.1019 0.00000
32 1.2126 0.00000
33 1.3409 0.00000
34 1.5080 0.00000
35 1.6697 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 -16.761 -0.038 -0.024 0.005 0.048 0.030 -0.007
-16.761 20.567 0.049 0.031 -0.007 -0.062 -0.039 0.008
-0.038 0.049 -10.251 0.012 -0.044 12.663 -0.016 0.058
-0.024 0.031 0.012 -10.245 0.057 -0.016 12.655 -0.076
0.005 -0.007 -0.044 0.057 -10.348 0.058 -0.076 12.792
0.048 -0.062 12.663 -0.016 0.058 -15.562 0.021 -0.079
0.030 -0.039 -0.016 12.655 -0.076 0.021 -15.551 0.102
-0.007 0.008 0.058 -0.076 12.792 -0.079 0.102 -15.735
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.134 0.082 -0.020 0.054 0.033 -0.008
0.572 0.139 0.126 0.077 -0.017 0.025 0.015 -0.003
0.134 0.126 2.264 -0.027 0.084 0.282 -0.017 0.060
0.082 0.077 -0.027 2.282 -0.111 -0.017 0.279 -0.077
-0.020 -0.017 0.084 -0.111 2.467 0.060 -0.077 0.416
0.054 0.025 0.282 -0.017 0.060 0.039 -0.005 0.017
0.033 0.015 -0.017 0.279 -0.077 -0.005 0.040 -0.022
-0.008 -0.003 0.060 -0.077 0.416 0.017 -0.022 0.078
------------------------ 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 278.91896 1252.30712 -395.35331 -65.71982 -95.89001 -666.80026
Hartree 951.13197 1686.80235 466.68459 -52.63543 -69.66500 -441.53188
E(xc) -204.35469 -203.80979 -204.95625 -0.04081 -0.03189 -0.59320
Local -1804.38751 -3497.86000 -664.38131 119.37880 163.34795 1088.22393
n-local 14.76597 14.44444 15.17787 0.92313 -0.18602 0.61900
augment 7.36288 6.91162 7.95789 -0.16444 0.07700 0.62403
Kinetic 743.19738 734.62354 763.65955 -4.51147 2.64630 20.81971
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.8319794 0.9523345 -3.6779157 -2.7700358 0.2983279 1.3613304
in kB -9.3438652 1.5258088 -5.8926731 -4.4380885 0.4779742 2.1810926
external PRESSURE = -4.5702432 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
-----------------------------------------------------------------------------------------------
-.428E+02 0.189E+03 0.733E+02 0.449E+02 -.205E+03 -.832E+02 -.204E+01 0.159E+02 0.984E+01 -.111E-03 -.513E-03 -.193E-03
-.169E+03 -.575E+02 0.102E+03 0.181E+03 0.625E+02 -.109E+03 -.117E+02 -.545E+01 0.650E+01 -.148E-03 0.277E-03 -.136E-03
0.808E+02 0.698E+02 -.201E+03 -.786E+02 -.772E+02 0.222E+03 -.214E+01 0.712E+01 -.208E+02 -.189E-03 0.186E-03 -.332E-03
0.142E+03 -.110E+03 0.779E+02 -.158E+03 0.111E+03 -.954E+02 0.163E+02 -.596E+00 0.175E+02 -.145E-03 0.337E-03 -.133E-03
0.110E+03 0.149E+03 -.754E+01 -.113E+03 -.151E+03 0.767E+01 0.224E+01 0.262E+01 0.137E+00 0.170E-03 -.214E-03 -.267E-03
-.165E+03 0.823E+02 0.413E+02 0.169E+03 -.827E+02 -.418E+02 -.374E+01 0.240E+00 0.513E+00 -.202E-03 -.107E-03 -.439E-04
0.102E+03 -.960E+02 -.138E+03 -.102E+03 0.972E+02 0.141E+03 0.358E+00 -.120E+01 -.264E+01 0.490E-04 0.416E-03 -.331E-03
-.464E+02 -.162E+03 0.592E+02 0.525E+02 0.163E+03 -.624E+02 -.660E+01 -.160E+01 0.318E+01 -.387E-03 -.637E-04 0.102E-03
0.891E+01 0.423E+02 -.293E+02 -.886E+01 -.450E+02 0.312E+02 -.331E-01 0.254E+01 -.198E+01 -.127E-05 -.458E-04 -.269E-04
0.439E+02 0.181E+02 0.289E+02 -.463E+02 -.182E+02 -.309E+02 0.239E+01 0.746E-01 0.207E+01 0.248E-04 -.163E-04 0.857E-06
-.298E+02 0.219E+02 0.424E+02 0.310E+02 -.231E+02 -.453E+02 -.117E+01 0.112E+01 0.278E+01 0.749E-05 -.322E-04 -.230E-04
-.449E+02 0.111E+02 -.288E+02 0.470E+02 -.114E+02 0.312E+02 -.213E+01 0.104E+00 -.233E+01 0.188E-04 -.139E-04 -.697E-06
0.483E+02 -.146E+02 -.198E+02 -.512E+02 0.151E+02 0.201E+02 0.303E+01 -.408E+00 -.639E+00 0.302E-04 0.228E-04 0.155E-04
-.126E+02 -.277E+02 -.468E+02 0.142E+02 0.290E+02 0.489E+02 -.171E+01 -.151E+01 -.212E+01 -.291E-04 0.445E-04 -.936E-05
-.101E+02 -.394E+02 0.495E+01 0.135E+02 0.429E+02 -.572E+01 -.379E+01 -.295E+01 0.881E+00 -.291E-04 -.217E-04 0.119E-04
-.140E+01 -.277E+02 0.484E+02 0.826E+00 0.289E+02 -.513E+02 0.188E+00 -.114E+01 0.301E+01 -.485E-05 0.307E-04 0.105E-04
-.366E+02 -.366E+02 -.173E+02 0.384E+02 0.384E+02 0.193E+02 -.224E+01 -.164E+01 -.153E+01 -.611E-04 0.177E-04 -.259E-04
0.304E+02 -.278E+02 -.317E+01 -.343E+02 0.258E+02 0.404E+01 0.413E+01 0.267E+01 -.103E+01 0.186E-04 -.523E-04 0.127E-04
-----------------------------------------------------------------------------------------------
0.861E+01 -.159E+02 -.133E+02 -.497E-13 -.320E-13 0.258E-13 -.860E+01 0.159E+02 0.133E+02 -.990E-03 0.252E-03 -.137E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71010 2.30055 4.86019 0.133633 0.135733 -0.021810
5.73622 4.78711 4.31454 -0.000825 -0.494304 -0.192166
3.13525 3.52892 6.70535 0.024442 -0.206692 -0.080119
3.35492 5.67820 5.11170 0.893109 0.119205 -0.090139
3.30136 2.22608 5.69586 -0.042977 0.222168 0.266656
6.04610 3.20101 4.50403 0.118328 -0.160882 0.020351
2.86380 5.14479 6.60894 0.206201 0.065839 -0.036505
4.87909 6.16473 4.46772 -0.562470 -0.731236 0.048058
3.31694 1.04683 6.59128 0.018206 -0.142723 -0.044508
2.17311 2.19133 4.72312 0.029889 -0.015158 0.004386
6.58525 2.67919 3.22681 0.033816 -0.077466 -0.053932
7.04160 3.12777 5.60695 -0.011704 -0.197337 0.064225
1.40566 5.36243 6.88380 0.192017 0.120675 -0.312363
3.69251 5.86643 7.62615 -0.064537 -0.138762 0.004213
3.93196 8.08167 4.95452 -0.347401 0.517126 0.102709
4.74585 6.70724 3.09246 -0.385628 0.093744 0.103962
5.86505 6.97696 5.23128 -0.476085 0.245665 0.372646
3.31608 7.65394 5.10588 0.241984 0.644405 -0.155664
-----------------------------------------------------------------------------------
total drift: 0.001629 -0.006008 -0.010643
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6292324176 eV
energy without entropy= -90.6417605300 energy(sigma->0) = -90.63340846
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.213
2 1.234 2.993 0.005 4.232
3 1.239 2.966 0.005 4.210
4 1.242 2.934 0.005 4.181
5 0.673 0.954 0.302 1.930
6 0.671 0.960 0.313 1.944
7 0.673 0.951 0.297 1.921
8 0.672 0.927 0.287 1.885
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.152 0.002 0.000 0.154
--------------------------------------------------
tot 9.17 15.66 1.22 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.173
User time (sec): 159.333
System time (sec): 0.840
Elapsed time (sec): 160.300
Maximum memory used (kb): 892136.
Average memory used (kb): N/A
Minor page faults: 180358
Major page faults: 0
Voluntary context switches: 3141