./iterations/neb0_image05_iter137_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 02:52:23
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 0.229 0.485- 5 1.64 6 1.65
2 0.537 0.487 0.450- 6 1.62 8 1.67
3 0.315 0.360 0.660- 7 1.63 5 1.64
4 0.297 0.589 0.527- 18 0.98 7 1.66
5 0.331 0.224 0.569- 10 1.48 9 1.48 3 1.64 1 1.64
6 0.594 0.335 0.452- 12 1.48 11 1.50 2 1.62 1 1.65
7 0.276 0.517 0.676- 13 1.50 14 1.50 3 1.63 4 1.66
8 0.521 0.652 0.430- 16 1.48 17 1.50 15 1.56 2 1.67
9 0.331 0.108 0.662- 5 1.48
10 0.219 0.217 0.474- 5 1.48
11 0.651 0.288 0.322- 6 1.50
12 0.698 0.326 0.557- 6 1.48
13 0.130 0.532 0.709- 7 1.50
14 0.367 0.584 0.775- 7 1.50
15 0.428 0.772 0.468- 8 1.56
16 0.521 0.666 0.283- 8 1.48
17 0.637 0.700 0.513- 8 1.50
18 0.285 0.686 0.521- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471579480 0.229391090 0.484779710
0.537121150 0.486932880 0.449549500
0.315197620 0.360304760 0.659750580
0.297024770 0.588863990 0.527217160
0.330837210 0.224400780 0.569461490
0.594383820 0.335186770 0.451941440
0.275622070 0.517212530 0.675872080
0.520785940 0.651769410 0.430347560
0.331038370 0.108146420 0.661625280
0.218789210 0.216984660 0.473548850
0.651390280 0.287882630 0.321600690
0.697827890 0.326345310 0.557434320
0.130457320 0.531889880 0.708663250
0.367213420 0.583990760 0.774567630
0.428259130 0.771809220 0.467675810
0.520509160 0.665864340 0.283415630
0.637282920 0.699675620 0.512610750
0.284766300 0.685866840 0.520996310
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)
0.47157948 0.22939109 0.48477971
0.53712115 0.48693288 0.44954950
0.31519762 0.36030476 0.65975058
0.29702477 0.58886399 0.52721716
0.33083721 0.22440078 0.56946149
0.59438382 0.33518677 0.45194144
0.27562207 0.51721253 0.67587208
0.52078594 0.65176941 0.43034756
0.33103837 0.10814642 0.66162528
0.21878921 0.21698466 0.47354885
0.65139028 0.28788263 0.32160069
0.69782789 0.32634531 0.55743432
0.13045732 0.53188988 0.70866325
0.36721342 0.58399076 0.77456763
0.42825913 0.77180922 0.46767581
0.52050916 0.66586434 0.28341563
0.63728292 0.69967562 0.51261075
0.28476630 0.68586684 0.52099631
position of ions in cartesian coordinates (Angst):
4.71579480 2.29391090 4.84779710
5.37121150 4.86932880 4.49549500
3.15197620 3.60304760 6.59750580
2.97024770 5.88863990 5.27217160
3.30837210 2.24400780 5.69461490
5.94383820 3.35186770 4.51941440
2.75622070 5.17212530 6.75872080
5.20785940 6.51769410 4.30347560
3.31038370 1.08146420 6.61625280
2.18789210 2.16984660 4.73548850
6.51390280 2.87882630 3.21600690
6.97827890 3.26345310 5.57434320
1.30457320 5.31889880 7.08663250
3.67213420 5.83990760 7.74567630
4.28259130 7.71809220 4.67675810
5.20509160 6.65864340 2.83415630
6.37282920 6.99675620 5.12610750
2.84766300 6.85866840 5.20996310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4062 (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) : 0.3685799E+03 (-0.1434081E+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 = 1096.01237704
-Hartree energ DENC = -2889.26507532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29678491
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01824009
eigenvalues EBANDS = -271.17079430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.57987022 eV
energy without entropy = 368.59811031 energy(sigma->0) = 368.58595025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3655335E+03 (-0.3525567E+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 = 1096.01237704
-Hartree energ DENC = -2889.26507532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29678491
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00821526
eigenvalues EBANDS = -636.73073593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.04638395 eV
energy without entropy = 3.03816869 energy(sigma->0) = 3.04364553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9745327E+02 (-0.9706948E+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 = 1096.01237704
-Hartree energ DENC = -2889.26507532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29678491
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01207189
eigenvalues EBANDS = -734.18785770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.40688120 eV
energy without entropy = -94.41895308 energy(sigma->0) = -94.41090516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4782929E+01 (-0.4769702E+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 = 1096.01237704
-Hartree energ DENC = -2889.26507532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29678491
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01165713
eigenvalues EBANDS = -738.97037176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.18981001 eV
energy without entropy = -99.20146714 energy(sigma->0) = -99.19369572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1003831E+00 (-0.1003404E+00)
number of electron 50.0000044 magnetization
augmentation part 2.6751587 magnetization
Broyden mixing:
rms(total) = 0.22154E+01 rms(broyden)= 0.22143E+01
rms(prec ) = 0.27225E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -2889.26507532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29678491
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01164952
eigenvalues EBANDS = -739.07074721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.29019307 eV
energy without entropy = -99.30184259 energy(sigma->0) = -99.29407624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8526914E+01 (-0.2980367E+01)
number of electron 50.0000037 magnetization
augmentation part 2.1220490 magnetization
Broyden mixing:
rms(total) = 0.11520E+01 rms(broyden)= 0.11516E+01
rms(prec ) = 0.12883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
1.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -2990.66160486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91257342
PAW double counting = 3089.44703339 -3027.82787680
entropy T*S EENTRO = 0.02447319
eigenvalues EBANDS = -634.30540574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76327916 eV
energy without entropy = -90.78775236 energy(sigma->0) = -90.77143690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8482054E+00 (-0.1767650E+00)
number of electron 50.0000037 magnetization
augmentation part 2.0312691 magnetization
Broyden mixing:
rms(total) = 0.47465E+00 rms(broyden)= 0.47458E+00
rms(prec ) = 0.58252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
1.1360 1.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3017.20464242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.00077394
PAW double counting = 4698.14166704 -4636.64436999
entropy T*S EENTRO = 0.02441571
eigenvalues EBANDS = -608.88044632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91507381 eV
energy without entropy = -89.93948952 energy(sigma->0) = -89.92321238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3805919E+00 (-0.5567717E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0534952 magnetization
Broyden mixing:
rms(total) = 0.16968E+00 rms(broyden)= 0.16967E+00
rms(prec ) = 0.23360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
2.1830 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3031.95813664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19196018
PAW double counting = 5368.47505701 -5306.97548223
entropy T*S EENTRO = 0.02420192
eigenvalues EBANDS = -594.93961032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53448186 eV
energy without entropy = -89.55868378 energy(sigma->0) = -89.54254917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9090531E-01 (-0.1439206E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0557426 magnetization
Broyden mixing:
rms(total) = 0.46672E-01 rms(broyden)= 0.46631E-01
rms(prec ) = 0.92749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
2.2922 1.1354 1.1354 1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3048.03672266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19188543
PAW double counting = 5668.37345225 -5606.92569412
entropy T*S EENTRO = 0.02377366
eigenvalues EBANDS = -579.71779934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44357655 eV
energy without entropy = -89.46735021 energy(sigma->0) = -89.45150110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8290370E-02 (-0.2218729E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0503568 magnetization
Broyden mixing:
rms(total) = 0.30236E-01 rms(broyden)= 0.30213E-01
rms(prec ) = 0.64444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
2.2854 1.9278 1.0707 1.0707 0.7474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3053.88600171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42965883
PAW double counting = 5692.02970237 -5630.58973063
entropy T*S EENTRO = 0.02413638
eigenvalues EBANDS = -574.09057964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43528618 eV
energy without entropy = -89.45942256 energy(sigma->0) = -89.44333164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2777770E-03 (-0.8250396E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0474146 magnetization
Broyden mixing:
rms(total) = 0.19318E-01 rms(broyden)= 0.19307E-01
rms(prec ) = 0.41901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.3916 2.3916 1.1330 1.1330 0.9114 0.6898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3058.36211765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55093947
PAW double counting = 5675.04995558 -5613.59507187
entropy T*S EENTRO = 0.02384032
eigenvalues EBANDS = -569.75063804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43556396 eV
energy without entropy = -89.45940428 energy(sigma->0) = -89.44351073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.3146820E-02 (-0.4352398E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0511320 magnetization
Broyden mixing:
rms(total) = 0.10821E-01 rms(broyden)= 0.10816E-01
rms(prec ) = 0.26752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4447
2.6854 2.3892 1.1394 1.1394 1.0548 1.0548 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3060.26049309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55684773
PAW double counting = 5642.50590665 -5581.02713577
entropy T*S EENTRO = 0.02380048
eigenvalues EBANDS = -567.88516499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43871078 eV
energy without entropy = -89.46251125 energy(sigma->0) = -89.44664427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.2698929E-02 (-0.1516173E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0506075 magnetization
Broyden mixing:
rms(total) = 0.81764E-02 rms(broyden)= 0.81737E-02
rms(prec ) = 0.17938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
3.4482 2.5950 1.6669 1.1052 1.1052 1.0492 1.0492 0.6484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3062.33421248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60761999
PAW double counting = 5641.58507596 -5580.10232422
entropy T*S EENTRO = 0.02377408
eigenvalues EBANDS = -565.86887127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44140971 eV
energy without entropy = -89.46518378 energy(sigma->0) = -89.44933440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4096954E-02 (-0.1151648E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0505743 magnetization
Broyden mixing:
rms(total) = 0.47509E-02 rms(broyden)= 0.47493E-02
rms(prec ) = 0.91968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
4.2728 2.5572 2.2185 1.0903 1.0903 1.0972 1.0972 0.9282 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3063.83598344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61341468
PAW double counting = 5635.05529862 -5573.56651269
entropy T*S EENTRO = 0.02381182
eigenvalues EBANDS = -564.38306388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44550666 eV
energy without entropy = -89.46931848 energy(sigma->0) = -89.45344393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2845202E-02 (-0.5150513E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0495137 magnetization
Broyden mixing:
rms(total) = 0.31200E-02 rms(broyden)= 0.31186E-02
rms(prec ) = 0.56000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7615
5.2634 2.5423 2.4243 1.1453 1.1453 1.1798 1.1798 1.1933 0.8931 0.6488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.55238265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63194954
PAW double counting = 5644.17297293 -5582.68780937
entropy T*S EENTRO = 0.02380493
eigenvalues EBANDS = -563.68441547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44835186 eV
energy without entropy = -89.47215679 energy(sigma->0) = -89.45628684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.2073944E-02 (-0.3192397E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0496311 magnetization
Broyden mixing:
rms(total) = 0.23604E-02 rms(broyden)= 0.23588E-02
rms(prec ) = 0.36799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8461
6.1834 2.8458 2.4421 1.7883 1.0989 1.0989 1.1211 1.1211 0.9796 0.9796
0.6482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.63897502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62422257
PAW double counting = 5642.33885416 -5580.85378125
entropy T*S EENTRO = 0.02379454
eigenvalues EBANDS = -563.59206904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45042581 eV
energy without entropy = -89.47422035 energy(sigma->0) = -89.45835732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.8201685E-03 (-0.8881923E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0500119 magnetization
Broyden mixing:
rms(total) = 0.94992E-03 rms(broyden)= 0.94935E-03
rms(prec ) = 0.17547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8499
6.4784 2.9202 2.4387 2.0177 1.1580 1.1580 1.1246 1.1246 1.1794 1.0124
0.9391 0.6483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.57028373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61699995
PAW double counting = 5641.66184462 -5580.17591920
entropy T*S EENTRO = 0.02380336
eigenvalues EBANDS = -563.65521921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45124597 eV
energy without entropy = -89.47504934 energy(sigma->0) = -89.45918043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.5488866E-03 (-0.9845917E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0499572 magnetization
Broyden mixing:
rms(total) = 0.12878E-02 rms(broyden)= 0.12869E-02
rms(prec ) = 0.17516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9235
6.9872 3.6156 2.4599 2.3836 1.6495 1.0749 1.0749 1.1094 1.1094 0.6484
0.9875 0.9875 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.57040639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61576927
PAW double counting = 5641.63731896 -5580.15129038
entropy T*S EENTRO = 0.02380787
eigenvalues EBANDS = -563.65452242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45179486 eV
energy without entropy = -89.47560273 energy(sigma->0) = -89.45973082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.1636522E-03 (-0.2385476E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0499387 magnetization
Broyden mixing:
rms(total) = 0.66457E-03 rms(broyden)= 0.66409E-03
rms(prec ) = 0.90022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
7.3011 3.8011 2.4907 2.3391 1.4726 0.6483 1.0719 1.0719 0.9218 0.9218
1.0560 1.0560 1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.55851961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61520714
PAW double counting = 5641.53842358 -5580.05226408
entropy T*S EENTRO = 0.02379963
eigenvalues EBANDS = -563.66613339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45195851 eV
energy without entropy = -89.47575814 energy(sigma->0) = -89.45989172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3321657E-04 (-0.1102042E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0499832 magnetization
Broyden mixing:
rms(total) = 0.36500E-03 rms(broyden)= 0.36464E-03
rms(prec ) = 0.52635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8942
7.5081 4.0345 2.5014 2.5014 1.0648 1.0648 1.4360 1.2468 1.2468 1.1292
1.1292 0.6483 1.0144 1.0144 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.55217384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61487351
PAW double counting = 5641.43749640 -5579.95128210
entropy T*S EENTRO = 0.02379912
eigenvalues EBANDS = -563.67223306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45199173 eV
energy without entropy = -89.47579085 energy(sigma->0) = -89.45992477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 402
total energy-change (2. order) :-0.7298116E-04 (-0.1173430E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0499393 magnetization
Broyden mixing:
rms(total) = 0.30931E-03 rms(broyden)= 0.30908E-03
rms(prec ) = 0.41458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
7.7407 4.6073 2.7526 2.7195 1.9695 1.4154 0.9722 0.9722 1.0892 1.0892
1.1260 1.1260 0.6484 0.9277 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.55484300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61540827
PAW double counting = 5641.47383364 -5579.98773049
entropy T*S EENTRO = 0.02380110
eigenvalues EBANDS = -563.67006247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45206471 eV
energy without entropy = -89.47586581 energy(sigma->0) = -89.45999841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1967174E-04 (-0.3067070E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0499106 magnetization
Broyden mixing:
rms(total) = 0.29039E-03 rms(broyden)= 0.29035E-03
rms(prec ) = 0.37042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
7.7942 4.6341 2.7134 2.7134 2.0667 1.4967 1.0170 1.0170 1.1168 1.1168
1.1176 1.1176 0.6484 0.9531 0.9531 0.9134 0.8144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.55725524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61568857
PAW double counting = 5641.52135689 -5580.03528042
entropy T*S EENTRO = 0.02380143
eigenvalues EBANDS = -563.66792383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45208438 eV
energy without entropy = -89.47588581 energy(sigma->0) = -89.46001819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3616577E-05 (-0.1266003E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0499106 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.01237704
-Hartree energ DENC = -3064.55788886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61573136
PAW double counting = 5641.54966389 -5580.06357450
entropy T*S EENTRO = 0.02380116
eigenvalues EBANDS = -563.66734927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.45208800 eV
energy without entropy = -89.47588915 energy(sigma->0) = -89.46002172
--------------------------------------------------------------------------------------------------------
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 -79.4712 2 -79.4440 3 -79.8614 4 -80.1156 5 -93.0902
6 -92.9248 7 -93.3125 8 -92.9092 9 -39.7026 10 -39.6369
11 -39.4068 12 -39.4253 13 -39.7874 14 -39.8398 15 -39.3299
16 -39.5290 17 -39.2959 18 -44.1828
E-fermi : -5.5395 XC(G=0): -2.6077 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6360 2.00000
2 -24.0303 2.00000
3 -23.6569 2.00000
4 -23.1841 2.00000
5 -14.1580 2.00000
6 -13.4608 2.00000
7 -12.7640 2.00000
8 -11.5548 2.00000
9 -10.5675 2.00000
10 -10.0366 2.00000
11 -9.5650 2.00000
12 -9.2510 2.00000
13 -9.0473 2.00000
14 -8.6936 2.00000
15 -8.5394 2.00000
16 -8.2345 2.00000
17 -7.9082 2.00000
18 -7.5716 2.00000
19 -7.2020 2.00000
20 -7.1328 2.00000
21 -6.8274 2.00000
22 -6.2476 2.00001
23 -6.1346 2.00021
24 -5.7280 2.03614
25 -5.6896 1.95240
26 -0.2493 -0.00000
27 -0.0368 0.00000
28 0.3341 0.00000
29 0.6218 0.00000
30 0.9981 0.00000
31 1.1939 0.00000
32 1.2568 0.00000
33 1.5071 0.00000
34 1.5296 0.00000
35 1.6456 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6366 2.00000
2 -24.0307 2.00000
3 -23.6574 2.00000
4 -23.1846 2.00000
5 -14.1582 2.00000
6 -13.4611 2.00000
7 -12.7644 2.00000
8 -11.5556 2.00000
9 -10.5665 2.00000
10 -10.0377 2.00000
11 -9.5647 2.00000
12 -9.2538 2.00000
13 -9.0476 2.00000
14 -8.6926 2.00000
15 -8.5402 2.00000
16 -8.2348 2.00000
17 -7.9087 2.00000
18 -7.5720 2.00000
19 -7.2034 2.00000
20 -7.1341 2.00000
21 -6.8278 2.00000
22 -6.2493 2.00001
23 -6.1356 2.00021
24 -5.7316 2.04100
25 -5.6882 1.94839
26 -0.2544 -0.00000
27 0.1136 0.00000
28 0.4199 0.00000
29 0.6641 0.00000
30 0.7816 0.00000
31 1.0310 0.00000
32 1.2032 0.00000
33 1.3379 0.00000
34 1.5102 0.00000
35 1.7413 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6366 2.00000
2 -24.0308 2.00000
3 -23.6574 2.00000
4 -23.1845 2.00000
5 -14.1571 2.00000
6 -13.4609 2.00000
7 -12.7680 2.00000
8 -11.5552 2.00000
9 -10.5591 2.00000
10 -10.0376 2.00000
11 -9.5716 2.00000
12 -9.2585 2.00000
13 -9.0465 2.00000
14 -8.6948 2.00000
15 -8.5376 2.00000
16 -8.2336 2.00000
17 -7.9115 2.00000
18 -7.5712 2.00000
19 -7.2049 2.00000
20 -7.1180 2.00000
21 -6.8256 2.00000
22 -6.2481 2.00001
23 -6.1458 2.00016
24 -5.7167 2.01783
25 -5.7039 1.99081
26 -0.1999 0.00000
27 0.0161 0.00000
28 0.3206 0.00000
29 0.6584 0.00000
30 0.9164 0.00000
31 0.9711 0.00000
32 1.2087 0.00000
33 1.3724 0.00000
34 1.6449 0.00000
35 1.7773 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6365 2.00000
2 -24.0307 2.00000
3 -23.6574 2.00000
4 -23.1846 2.00000
5 -14.1582 2.00000
6 -13.4611 2.00000
7 -12.7643 2.00000
8 -11.5555 2.00000
9 -10.5674 2.00000
10 -10.0374 2.00000
11 -9.5656 2.00000
12 -9.2514 2.00000
13 -9.0482 2.00000
14 -8.6938 2.00000
15 -8.5399 2.00000
16 -8.2347 2.00000
17 -7.9092 2.00000
18 -7.5725 2.00000
19 -7.2026 2.00000
20 -7.1328 2.00000
21 -6.8279 2.00000
22 -6.2491 2.00001
23 -6.1343 2.00022
24 -5.7298 2.03860
25 -5.6903 1.95456
26 -0.2474 -0.00000
27 0.0163 0.00000
28 0.4116 0.00000
29 0.6341 0.00000
30 0.7306 0.00000
31 1.2917 0.00000
32 1.3346 0.00000
33 1.4253 0.00000
34 1.4870 0.00000
35 1.6426 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6365 2.00000
2 -24.0308 2.00000
3 -23.6574 2.00000
4 -23.1845 2.00000
5 -14.1571 2.00000
6 -13.4609 2.00000
7 -12.7680 2.00000
8 -11.5554 2.00000
9 -10.5577 2.00000
10 -10.0381 2.00000
11 -9.5709 2.00000
12 -9.2609 2.00000
13 -9.0463 2.00000
14 -8.6934 2.00000
15 -8.5379 2.00000
16 -8.2332 2.00000
17 -7.9114 2.00000
18 -7.5710 2.00000
19 -7.2051 2.00000
20 -7.1186 2.00000
21 -6.8256 2.00000
22 -6.2486 2.00001
23 -6.1462 2.00015
24 -5.7195 2.02277
25 -5.7021 1.98646
26 -0.2070 0.00000
27 0.1759 0.00000
28 0.4160 0.00000
29 0.5802 0.00000
30 0.8497 0.00000
31 1.0236 0.00000
32 1.1574 0.00000
33 1.2720 0.00000
34 1.4215 0.00000
35 1.6226 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6365 2.00000
2 -24.0307 2.00000
3 -23.6573 2.00000
4 -23.1846 2.00000
5 -14.1571 2.00000
6 -13.4608 2.00000
7 -12.7680 2.00000
8 -11.5553 2.00000
9 -10.5587 2.00000
10 -10.0378 2.00000
11 -9.5718 2.00000
12 -9.2584 2.00000
13 -9.0469 2.00000
14 -8.6945 2.00000
15 -8.5378 2.00000
16 -8.2334 2.00000
17 -7.9117 2.00000
18 -7.5713 2.00000
19 -7.2044 2.00000
20 -7.1174 2.00000
21 -6.8256 2.00000
22 -6.2487 2.00001
23 -6.1448 2.00016
24 -5.7177 2.01956
25 -5.7039 1.99102
26 -0.2135 0.00000
27 0.0419 0.00000
28 0.3944 0.00000
29 0.6981 0.00000
30 0.8610 0.00000
31 0.9958 0.00000
32 1.3144 0.00000
33 1.3881 0.00000
34 1.4689 0.00000
35 1.6209 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6365 2.00000
2 -24.0307 2.00000
3 -23.6574 2.00000
4 -23.1846 2.00000
5 -14.1582 2.00000
6 -13.4611 2.00000
7 -12.7645 2.00000
8 -11.5555 2.00000
9 -10.5661 2.00000
10 -10.0378 2.00000
11 -9.5649 2.00000
12 -9.2538 2.00000
13 -9.0480 2.00000
14 -8.6922 2.00000
15 -8.5403 2.00000
16 -8.2343 2.00000
17 -7.9091 2.00000
18 -7.5721 2.00000
19 -7.2028 2.00000
20 -7.1336 2.00000
21 -6.8280 2.00000
22 -6.2496 2.00001
23 -6.1347 2.00021
24 -5.7325 2.04221
25 -5.6881 1.94807
26 -0.2682 -0.00000
27 0.1355 0.00000
28 0.5441 0.00000
29 0.6550 0.00000
30 0.8450 0.00000
31 0.9746 0.00000
32 1.2550 0.00000
33 1.3273 0.00000
34 1.4203 0.00000
35 1.5577 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6360 2.00000
2 -24.0304 2.00000
3 -23.6569 2.00000
4 -23.1842 2.00000
5 -14.1569 2.00000
6 -13.4607 2.00000
7 -12.7678 2.00000
8 -11.5549 2.00000
9 -10.5571 2.00000
10 -10.0379 2.00000
11 -9.5708 2.00000
12 -9.2606 2.00000
13 -9.0463 2.00000
14 -8.6926 2.00000
15 -8.5376 2.00000
16 -8.2325 2.00000
17 -7.9114 2.00000
18 -7.5705 2.00000
19 -7.2040 2.00000
20 -7.1175 2.00000
21 -6.8249 2.00000
22 -6.2488 2.00001
23 -6.1447 2.00016
24 -5.7200 2.02362
25 -5.7015 1.98501
26 -0.2290 -0.00000
27 0.1860 0.00000
28 0.4513 0.00000
29 0.6329 0.00000
30 0.9492 0.00000
31 1.0983 0.00000
32 1.1474 0.00000
33 1.3394 0.00000
34 1.4349 0.00000
35 1.5361 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
13.644 -16.715 -0.045 -0.026 0.010 0.057 0.033 -0.013
-16.715 20.507 0.058 0.033 -0.013 -0.073 -0.042 0.017
-0.045 0.058 -10.217 0.012 -0.046 12.615 -0.016 0.062
-0.026 0.033 0.012 -10.203 0.055 -0.016 12.597 -0.073
0.010 -0.013 -0.046 0.055 -10.295 0.062 -0.073 12.720
0.057 -0.073 12.615 -0.016 0.062 -15.494 0.021 -0.083
0.033 -0.042 -0.016 12.597 -0.073 0.021 -15.469 0.098
-0.013 0.017 0.062 -0.073 12.720 -0.083 0.098 -15.635
total augmentation occupancy for first ion, spin component: 1
3.001 0.567 0.160 0.087 -0.037 0.065 0.035 -0.015
0.567 0.139 0.149 0.085 -0.034 0.030 0.016 -0.007
0.160 0.149 2.284 -0.029 0.085 0.294 -0.018 0.063
0.087 0.085 -0.029 2.276 -0.104 -0.017 0.279 -0.074
-0.037 -0.034 0.085 -0.104 2.442 0.062 -0.074 0.403
0.065 0.030 0.294 -0.017 0.062 0.043 -0.005 0.018
0.035 0.016 -0.018 0.279 -0.074 -0.005 0.040 -0.021
-0.015 -0.007 0.063 -0.074 0.403 0.018 -0.021 0.074
------------------------ 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 190.49472 1326.90375 -421.38819 -87.73574 -101.82824 -598.12005
Hartree 949.27259 1671.35329 443.92932 -51.70883 -74.56261 -425.09140
E(xc) -204.28041 -203.22568 -204.63597 -0.00125 -0.10937 -0.49573
Local -1732.37480 -3534.07317 -618.50300 134.27485 172.77099 1009.19769
n-local 13.83935 16.52838 15.44832 -2.12019 1.04912 2.43477
augment 8.32231 5.52582 8.26160 0.61882 -0.01380 0.28786
Kinetic 764.96387 705.30857 767.55188 7.69040 1.51868 10.93939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2293094 -4.1459800 -1.8029881 1.0180677 -1.1752375 -0.8474679
in kB -3.5717490 -6.6425952 -2.8887067 1.6311250 -1.8829389 -1.3577938
external PRESSURE = -4.3676836 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
-----------------------------------------------------------------------------------------------
-.538E+02 0.199E+03 0.780E+02 0.580E+02 -.217E+03 -.887E+02 -.423E+01 0.186E+02 0.109E+02 0.946E-04 -.114E-02 -.582E-03
-.103E+03 -.543E+02 0.716E+02 0.961E+02 0.550E+02 -.693E+02 0.677E+01 -.227E+00 -.237E+01 0.218E-03 0.475E-03 -.179E-03
0.712E+02 0.706E+02 -.180E+03 -.660E+02 -.763E+02 0.194E+03 -.526E+01 0.587E+01 -.140E+02 0.240E-04 -.305E-03 0.220E-03
0.127E+03 -.101E+03 0.824E+02 -.120E+03 0.772E+02 -.107E+03 -.678E+01 0.240E+02 0.243E+02 0.127E-03 -.340E-03 -.227E-03
0.107E+03 0.154E+03 -.129E+02 -.110E+03 -.157E+03 0.120E+02 0.256E+01 0.228E+01 0.699E+00 0.607E-03 -.788E-04 -.318E-03
-.173E+03 0.639E+02 0.530E+02 0.177E+03 -.649E+02 -.529E+02 -.379E+01 0.604E+00 -.268E+00 -.305E-03 -.112E-02 0.127E-04
0.882E+02 -.807E+02 -.159E+03 -.897E+02 0.827E+02 0.160E+03 0.138E+01 -.192E+01 -.144E+01 0.262E-04 0.597E-05 -.904E-04
-.476E+02 -.148E+03 0.546E+02 0.538E+02 0.154E+03 -.584E+02 -.573E+01 -.552E+01 0.407E+01 -.263E-04 0.102E-02 -.159E-04
0.878E+01 0.418E+02 -.298E+02 -.872E+01 -.443E+02 0.319E+02 -.425E-02 0.251E+01 -.199E+01 0.300E-04 -.712E-04 -.678E-05
0.438E+02 0.195E+02 0.289E+02 -.464E+02 -.197E+02 -.311E+02 0.244E+01 0.155E+00 0.211E+01 0.186E-04 -.268E-04 -.493E-04
-.303E+02 0.183E+02 0.427E+02 0.313E+02 -.191E+02 -.453E+02 -.118E+01 0.104E+01 0.268E+01 0.171E-04 -.115E-03 -.706E-04
-.462E+02 0.100E+02 -.266E+02 0.486E+02 -.102E+02 0.291E+02 -.224E+01 0.185E+00 -.227E+01 0.544E-04 -.597E-04 0.251E-04
0.479E+02 -.107E+02 -.235E+02 -.508E+02 0.109E+02 0.244E+02 0.305E+01 -.303E+00 -.633E+00 -.488E-04 -.122E-04 0.475E-04
-.157E+02 -.255E+02 -.461E+02 0.174E+02 0.267E+02 0.481E+02 -.191E+01 -.138E+01 -.203E+01 0.298E-04 0.633E-04 0.670E-04
0.466E+01 -.432E+02 0.375E+01 -.582E+01 0.447E+02 -.328E+01 0.127E+01 -.216E+01 -.526E+00 0.100E-03 0.650E-04 -.345E-04
-.630E+01 -.191E+02 0.474E+02 0.647E+01 0.196E+02 -.508E+02 0.490E-01 -.289E+00 0.317E+01 0.246E-04 0.138E-03 0.132E-04
-.379E+02 -.278E+02 -.161E+02 0.403E+02 0.288E+02 0.175E+02 -.227E+01 -.955E+00 -.169E+01 -.101E-03 0.941E-04 -.689E-04
0.311E+02 -.101E+03 0.986E+01 -.321E+02 0.109E+03 -.106E+02 0.914E+00 -.796E+01 0.774E+00 0.949E-04 -.793E-04 -.130E-04
-----------------------------------------------------------------------------------------------
0.150E+02 -.345E+02 -.215E+02 0.355E-13 -.156E-12 0.444E-13 -.150E+02 0.345E+02 0.215E+02 0.986E-03 -.148E-02 -.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71579 2.29391 4.84780 -0.026946 0.024724 0.142272
5.37121 4.86933 4.49550 -0.373132 0.438749 -0.007926
3.15198 3.60305 6.59751 -0.058243 0.146959 0.306466
2.97025 5.88864 5.27217 -0.197437 0.189629 -0.205278
3.30837 2.24401 5.69461 0.239469 -0.036397 -0.207714
5.94384 3.35187 4.51941 -0.049818 -0.412177 -0.126251
2.75622 5.17213 6.75872 -0.174336 0.091570 0.159943
5.20786 6.51769 4.30348 0.467554 0.402467 0.249157
3.31038 1.08146 6.61625 0.057192 -0.033388 0.034511
2.18789 2.16985 4.73549 -0.176538 -0.045245 -0.131135
6.51390 2.87883 3.21601 -0.111985 0.264314 0.064143
6.97828 3.26345 5.57434 0.099706 -0.025373 0.165642
1.30457 5.31890 7.08663 0.134045 -0.057778 0.200785
3.67213 5.83991 7.74568 -0.197136 -0.197650 -0.044897
4.28259 7.71809 4.67676 0.102048 -0.652194 -0.052489
5.20509 6.65864 2.83416 0.219079 0.127973 -0.260835
6.37283 6.99676 5.12611 0.120403 0.011150 -0.336656
2.84766 6.85867 5.20996 -0.073925 -0.237334 0.050262
-----------------------------------------------------------------------------------
total drift: 0.001797 0.025614 0.002393
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4520879985 eV
energy without entropy= -89.4758891545 energy(sigma->0) = -89.46002172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.967 0.005 4.210
2 1.230 2.984 0.004 4.219
3 1.232 2.988 0.005 4.225
4 1.249 2.947 0.010 4.206
5 0.673 0.962 0.309 1.944
6 0.669 0.956 0.313 1.938
7 0.674 0.960 0.300 1.934
8 0.673 0.923 0.207 1.802
9 0.153 0.001 0.000 0.153
10 0.154 0.001 0.000 0.155
11 0.151 0.001 0.000 0.152
12 0.154 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.148
16 0.153 0.001 0.000 0.153
17 0.150 0.001 0.000 0.150
18 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 9.15 15.70 1.15 26.00
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.305
User time (sec): 160.413
System time (sec): 0.892
Elapsed time (sec): 161.486
Maximum memory used (kb): 887232.
Average memory used (kb): N/A
Minor page faults: 153583
Major page faults: 0
Voluntary context switches: 3143