./iterations/neb0_image06_iter30_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:51:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.226 0.482- 5 1.64 6 1.65
2 0.544 0.469 0.396- 6 1.64 8 1.66
3 0.332 0.367 0.667- 7 1.63 5 1.65
4 0.360 0.604 0.558- 7 1.66 8 1.81
5 0.332 0.233 0.572- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.597 0.320 0.438- 12 1.50 11 1.51 2 1.64 1 1.65
7 0.290 0.523 0.685- 14 1.48 13 1.50 3 1.63 4 1.66
8 0.498 0.622 0.443- 17 1.46 16 1.56 2 1.66 4 1.81
9 0.329 0.112 0.659- 5 1.49
10 0.216 0.235 0.479- 5 1.49
11 0.666 0.244 0.328- 6 1.51
12 0.693 0.331 0.553- 6 1.50
13 0.141 0.519 0.703- 7 1.50
14 0.339 0.557 0.821- 7 1.48
15 0.352 0.794 0.420-
16 0.525 0.684 0.302- 8 1.56
17 0.592 0.682 0.536- 8 1.46
18 0.335 0.750 0.488-
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)
0.468686110 0.226381720 0.481640490
0.543854390 0.469231780 0.396143400
0.332283860 0.367253550 0.666881610
0.359574350 0.604159990 0.557836640
0.331953410 0.232674070 0.572199920
0.597263800 0.319858060 0.438482880
0.290032470 0.523355590 0.685319550
0.497552280 0.621611210 0.442767530
0.329393460 0.111906020 0.659165450
0.215871220 0.235353180 0.478597070
0.665888390 0.244340690 0.327816010
0.693100730 0.331105420 0.553352030
0.140867680 0.519335710 0.703242780
0.339385450 0.556761840 0.820916090
0.352149060 0.793653270 0.420428770
0.525475000 0.683627680 0.302219970
0.592018390 0.682171950 0.535695150
0.334736090 0.749736210 0.488352650
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)
0.46868611 0.22638172 0.48164049
0.54385439 0.46923178 0.39614340
0.33228386 0.36725355 0.66688161
0.35957435 0.60415999 0.55783664
0.33195341 0.23267407 0.57219992
0.59726380 0.31985806 0.43848288
0.29003247 0.52335559 0.68531955
0.49755228 0.62161121 0.44276753
0.32939346 0.11190602 0.65916545
0.21587122 0.23535318 0.47859707
0.66588839 0.24434069 0.32781601
0.69310073 0.33110542 0.55335203
0.14086768 0.51933571 0.70324278
0.33938545 0.55676184 0.82091609
0.35214906 0.79365327 0.42042877
0.52547500 0.68362768 0.30221997
0.59201839 0.68217195 0.53569515
0.33473609 0.74973621 0.48835265
position of ions in cartesian coordinates (Angst):
4.68686110 2.26381720 4.81640490
5.43854390 4.69231780 3.96143400
3.32283860 3.67253550 6.66881610
3.59574350 6.04159990 5.57836640
3.31953410 2.32674070 5.72199920
5.97263800 3.19858060 4.38482880
2.90032470 5.23355590 6.85319550
4.97552280 6.21611210 4.42767530
3.29393460 1.11906020 6.59165450
2.15871220 2.35353180 4.78597070
6.65888390 2.44340690 3.27816010
6.93100730 3.31105420 5.53352030
1.40867680 5.19335710 7.03242780
3.39385450 5.56761840 8.20916090
3.52149060 7.93653270 4.20428770
5.25475000 6.83627680 3.02219970
5.92018390 6.82171950 5.35695150
3.34736090 7.49736210 4.88352650
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3703287E+03 (-0.1428669E+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 = 1098.78888738
-Hartree energ DENC = -2895.43940098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25190512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00032758
eigenvalues EBANDS = -265.99720250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.32867942 eV
energy without entropy = 370.32900701 energy(sigma->0) = 370.32878862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3666128E+03 (-0.3537030E+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 = 1098.78888738
-Hartree energ DENC = -2895.43940098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25190512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00966195
eigenvalues EBANDS = -632.62001029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71586116 eV
energy without entropy = 3.70619922 energy(sigma->0) = 3.71264052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9861037E+02 (-0.9826488E+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 = 1098.78888738
-Hartree energ DENC = -2895.43940098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25190512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01746625
eigenvalues EBANDS = -731.23818632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.89451055 eV
energy without entropy = -94.91197681 energy(sigma->0) = -94.90033264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4393989E+01 (-0.4381532E+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 = 1098.78888738
-Hartree energ DENC = -2895.43940098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25190512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02108209
eigenvalues EBANDS = -735.63579107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.28849946 eV
energy without entropy = -99.30958156 energy(sigma->0) = -99.29552683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8799353E-01 (-0.8796591E-01)
number of electron 49.9999971 magnetization
augmentation part 2.6898714 magnetization
Broyden mixing:
rms(total) = 0.22169E+01 rms(broyden)= 0.22160E+01
rms(prec ) = 0.27264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -2895.43940098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25190512
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02062923
eigenvalues EBANDS = -735.72333174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.37649300 eV
energy without entropy = -99.39712222 energy(sigma->0) = -99.38336941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8569093E+01 (-0.3074752E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1132240 magnetization
Broyden mixing:
rms(total) = 0.11496E+01 rms(broyden)= 0.11492E+01
rms(prec ) = 0.12826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -2996.68185585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90096026
PAW double counting = 3076.13335767 -3014.46330503
entropy T*S EENTRO = 0.03060569
eigenvalues EBANDS = -631.15120129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80739998 eV
energy without entropy = -90.83800567 energy(sigma->0) = -90.81760187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8167302E+00 (-0.1640813E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0315688 magnetization
Broyden mixing:
rms(total) = 0.47526E+00 rms(broyden)= 0.47516E+00
rms(prec ) = 0.58027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.0988 1.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3021.25523222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87954948
PAW double counting = 4632.86727542 -4571.28120291
entropy T*S EENTRO = 0.03452490
eigenvalues EBANDS = -607.65962299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99066974 eV
energy without entropy = -90.02519464 energy(sigma->0) = -90.00217804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3704453E+00 (-0.5275207E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0469976 magnetization
Broyden mixing:
rms(total) = 0.17027E+00 rms(broyden)= 0.17026E+00
rms(prec ) = 0.23003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
2.1349 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3037.44942845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13680157
PAW double counting = 5344.27753528 -5282.68878956
entropy T*S EENTRO = 0.03061347
eigenvalues EBANDS = -592.35099537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62022449 eV
energy without entropy = -89.65083795 energy(sigma->0) = -89.63042898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8495940E-01 (-0.1460005E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0515077 magnetization
Broyden mixing:
rms(total) = 0.48935E-01 rms(broyden)= 0.48909E-01
rms(prec ) = 0.91804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4180
2.2502 1.0212 1.2002 1.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3052.86782292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07922272
PAW double counting = 5619.68354563 -5558.14336387
entropy T*S EENTRO = 0.03078713
eigenvalues EBANDS = -577.74167236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53526508 eV
energy without entropy = -89.56605222 energy(sigma->0) = -89.54552746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9900107E-02 (-0.2304641E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0429991 magnetization
Broyden mixing:
rms(total) = 0.29811E-01 rms(broyden)= 0.29798E-01
rms(prec ) = 0.60379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5040
2.2056 2.2056 0.9105 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3059.52847309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34866393
PAW double counting = 5627.87862593 -5566.35111664
entropy T*S EENTRO = 0.03206775
eigenvalues EBANDS = -571.32917142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52536498 eV
energy without entropy = -89.55743273 energy(sigma->0) = -89.53605423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1215388E-02 (-0.9436487E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0434907 magnetization
Broyden mixing:
rms(total) = 0.15335E-01 rms(broyden)= 0.15330E-01
rms(prec ) = 0.37341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
2.4952 2.2634 1.0229 1.0229 1.1363 1.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3063.55297880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43390804
PAW double counting = 5580.72370410 -5519.17160979
entropy T*S EENTRO = 0.03219341
eigenvalues EBANDS = -567.41583590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52658037 eV
energy without entropy = -89.55877377 energy(sigma->0) = -89.53731150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2759256E-02 (-0.2797904E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0453169 magnetization
Broyden mixing:
rms(total) = 0.10192E-01 rms(broyden)= 0.10187E-01
rms(prec ) = 0.24014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5873
2.9433 2.5103 1.2713 1.2713 0.9796 1.0678 1.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3066.24896970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49339554
PAW double counting = 5564.33000219 -5502.76653687
entropy T*S EENTRO = 0.03194013
eigenvalues EBANDS = -564.79320949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52933962 eV
energy without entropy = -89.56127976 energy(sigma->0) = -89.53998633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4184869E-02 (-0.1515181E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0465514 magnetization
Broyden mixing:
rms(total) = 0.90424E-02 rms(broyden)= 0.90395E-02
rms(prec ) = 0.15336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
3.3244 2.6006 2.0156 0.9058 1.0580 1.0580 1.0615 1.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3068.11320106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50206702
PAW double counting = 5550.64881054 -5489.07580277
entropy T*S EENTRO = 0.03203909
eigenvalues EBANDS = -562.95147589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53352449 eV
energy without entropy = -89.56556358 energy(sigma->0) = -89.54420419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2875568E-02 (-0.6932706E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0455191 magnetization
Broyden mixing:
rms(total) = 0.38379E-02 rms(broyden)= 0.38367E-02
rms(prec ) = 0.78064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
4.7150 2.6104 2.2464 1.0564 1.0564 1.1812 1.1812 1.0431 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.37451687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53145630
PAW double counting = 5561.94498395 -5500.37453955
entropy T*S EENTRO = 0.03205866
eigenvalues EBANDS = -561.71988113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53640006 eV
energy without entropy = -89.56845872 energy(sigma->0) = -89.54708628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.2723652E-02 (-0.6609481E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0438133 magnetization
Broyden mixing:
rms(total) = 0.42120E-02 rms(broyden)= 0.42097E-02
rms(prec ) = 0.61609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
5.4356 2.6688 2.2750 1.5782 0.9796 0.9796 1.0583 1.0583 1.0772 1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.99073647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53976799
PAW double counting = 5566.76656751 -5505.19858085
entropy T*S EENTRO = 0.03208470
eigenvalues EBANDS = -561.11226516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.53912371 eV
energy without entropy = -89.57120841 energy(sigma->0) = -89.54981861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1616716E-02 (-0.3627042E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0451641 magnetization
Broyden mixing:
rms(total) = 0.16911E-02 rms(broyden)= 0.16887E-02
rms(prec ) = 0.28659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
6.2552 2.7286 2.4786 1.7873 1.0834 1.0834 1.0210 1.0210 0.9992 0.9992
0.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.83153505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52342165
PAW double counting = 5563.33049397 -5501.75897072
entropy T*S EENTRO = 0.03201517
eigenvalues EBANDS = -561.26020402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54074043 eV
energy without entropy = -89.57275560 energy(sigma->0) = -89.55141215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5645111E-03 (-0.5283677E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0450957 magnetization
Broyden mixing:
rms(total) = 0.10989E-02 rms(broyden)= 0.10988E-02
rms(prec ) = 0.19097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8689
6.6662 2.8574 2.3288 2.3288 1.1509 1.1509 0.9417 0.9730 1.0411 1.0411
0.9736 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.88813971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52473275
PAW double counting = 5563.67287167 -5502.10190556
entropy T*S EENTRO = 0.03201709
eigenvalues EBANDS = -561.20491977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54130494 eV
energy without entropy = -89.57332203 energy(sigma->0) = -89.55197730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 571
total energy-change (2. order) :-0.5627400E-03 (-0.6646866E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0451043 magnetization
Broyden mixing:
rms(total) = 0.76633E-03 rms(broyden)= 0.76580E-03
rms(prec ) = 0.11351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
7.2110 3.6956 2.5234 2.2130 1.6168 0.9282 0.9282 1.0414 1.0414 1.0500
1.0500 0.9577 0.9577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.82060888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52036815
PAW double counting = 5561.95500141 -5500.38322488
entropy T*S EENTRO = 0.03203496
eigenvalues EBANDS = -561.26947702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54186768 eV
energy without entropy = -89.57390264 energy(sigma->0) = -89.55254600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1650723E-03 (-0.1271727E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0449936 magnetization
Broyden mixing:
rms(total) = 0.47686E-03 rms(broyden)= 0.47676E-03
rms(prec ) = 0.67662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9868
7.5303 4.0121 2.5639 2.4291 1.8285 1.1748 1.1748 1.0730 0.9349 0.9349
1.0462 1.0462 1.0330 1.0330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.84869217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52224690
PAW double counting = 5562.93275587 -5501.36140996
entropy T*S EENTRO = 0.03203212
eigenvalues EBANDS = -561.24300408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54203275 eV
energy without entropy = -89.57406487 energy(sigma->0) = -89.55271012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.8912503E-04 (-0.1571987E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0448104 magnetization
Broyden mixing:
rms(total) = 0.29387E-03 rms(broyden)= 0.29345E-03
rms(prec ) = 0.40189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
7.7178 4.6058 2.6523 2.5472 1.6908 1.6908 1.0107 1.0107 1.0493 1.0493
1.0875 1.0875 0.8958 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.86014482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52317849
PAW double counting = 5562.89704756 -5501.32621157
entropy T*S EENTRO = 0.03202175
eigenvalues EBANDS = -561.23205185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54212188 eV
energy without entropy = -89.57414363 energy(sigma->0) = -89.55279579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2046430E-04 (-0.3035412E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0448448 magnetization
Broyden mixing:
rms(total) = 0.24589E-03 rms(broyden)= 0.24583E-03
rms(prec ) = 0.31631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
7.8374 4.6620 2.6663 2.6663 2.0221 1.6667 1.0440 1.0440 1.0966 1.0966
0.9142 0.9142 1.0076 1.0076 1.0043 1.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.84550970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52237418
PAW double counting = 5562.74456252 -5501.17355284
entropy T*S EENTRO = 0.03202116
eigenvalues EBANDS = -561.24607622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54214234 eV
energy without entropy = -89.57416350 energy(sigma->0) = -89.55281606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1102714E-04 (-0.1602387E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0448853 magnetization
Broyden mixing:
rms(total) = 0.99394E-04 rms(broyden)= 0.99342E-04
rms(prec ) = 0.13402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
7.8956 4.9338 3.0112 2.6853 2.1381 1.5722 1.0937 1.0937 1.1982 1.1982
1.0124 1.0124 1.1885 1.0903 0.9729 0.9529 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.84325463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52223420
PAW double counting = 5562.72841666 -5501.15736091
entropy T*S EENTRO = 0.03202492
eigenvalues EBANDS = -561.24825219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54215337 eV
energy without entropy = -89.57417829 energy(sigma->0) = -89.55282834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3908514E-05 (-0.1100687E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0448853 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.78888738
-Hartree energ DENC = -3069.84544586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52232651
PAW double counting = 5562.71229689 -5501.14124370
entropy T*S EENTRO = 0.03202758
eigenvalues EBANDS = -561.24615727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.54215728 eV
energy without entropy = -89.57418485 energy(sigma->0) = -89.55283314
--------------------------------------------------------------------------------------------------------
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 -79.5731 2 -79.7498 3 -79.4941 4 -79.5680 5 -93.0278
6 -93.1384 7 -93.1221 8 -93.7827 9 -39.5958 10 -39.6103
11 -39.6345 12 -39.5665 13 -39.6754 14 -39.6191 15 -39.9725
16 -39.7175 17 -39.8953 18 -40.7654
E-fermi : -5.6754 XC(G=0): -2.5938 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1785 2.00000
2 -23.7140 2.00000
3 -23.5426 2.00000
4 -23.0260 2.00000
5 -14.2577 2.00000
6 -13.0712 2.00000
7 -12.9959 2.00000
8 -11.1757 2.00000
9 -10.4573 2.00000
10 -10.0699 2.00000
11 -9.4860 2.00000
12 -9.1984 2.00000
13 -9.1243 2.00000
14 -8.9079 2.00000
15 -8.3905 2.00000
16 -8.3235 2.00000
17 -7.9947 2.00000
18 -7.3886 2.00000
19 -7.3269 2.00000
20 -7.0890 2.00000
21 -6.7803 2.00000
22 -6.3309 2.00004
23 -6.0581 2.02093
24 -5.9052 2.06895
25 -5.8092 1.89730
26 -0.5869 -0.00000
27 0.1088 0.00000
28 0.4185 0.00000
29 0.5828 0.00000
30 0.6564 0.00000
31 1.0420 0.00000
32 1.3720 0.00000
33 1.5324 0.00000
34 1.5738 0.00000
35 1.7026 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1788 2.00000
2 -23.7145 2.00000
3 -23.5430 2.00000
4 -23.0265 2.00000
5 -14.2579 2.00000
6 -13.0714 2.00000
7 -12.9963 2.00000
8 -11.1763 2.00000
9 -10.4566 2.00000
10 -10.0701 2.00000
11 -9.4874 2.00000
12 -9.1993 2.00000
13 -9.1247 2.00000
14 -8.9078 2.00000
15 -8.3908 2.00000
16 -8.3244 2.00000
17 -7.9951 2.00000
18 -7.3895 2.00000
19 -7.3279 2.00000
20 -7.0903 2.00000
21 -6.7818 2.00000
22 -6.3313 2.00004
23 -6.0553 2.02182
24 -5.9046 2.06878
25 -5.8166 1.92380
26 -0.5652 -0.00000
27 0.2161 0.00000
28 0.4561 0.00000
29 0.5763 0.00000
30 0.6232 0.00000
31 0.9834 0.00000
32 1.1236 0.00000
33 1.5187 0.00000
34 1.5415 0.00000
35 1.7130 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1788 2.00000
2 -23.7145 2.00000
3 -23.5432 2.00000
4 -23.0265 2.00000
5 -14.2567 2.00000
6 -13.0719 2.00000
7 -12.9994 2.00000
8 -11.1704 2.00000
9 -10.4489 2.00000
10 -10.0798 2.00000
11 -9.4944 2.00000
12 -9.2023 2.00000
13 -9.1288 2.00000
14 -8.9113 2.00000
15 -8.3909 2.00000
16 -8.3022 2.00000
17 -8.0044 2.00000
18 -7.3816 2.00000
19 -7.3185 2.00000
20 -7.0898 2.00000
21 -6.7799 2.00000
22 -6.3369 2.00003
23 -6.0589 2.02069
24 -5.9245 2.07079
25 -5.8067 1.88753
26 -0.5362 -0.00000
27 0.1528 0.00000
28 0.3703 0.00000
29 0.5586 0.00000
30 0.9716 0.00000
31 1.0271 0.00000
32 1.1671 0.00000
33 1.3054 0.00000
34 1.5183 0.00000
35 1.6593 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1788 2.00000
2 -23.7146 2.00000
3 -23.5431 2.00000
4 -23.0264 2.00000
5 -14.2579 2.00000
6 -13.0714 2.00000
7 -12.9962 2.00000
8 -11.1763 2.00000
9 -10.4574 2.00000
10 -10.0703 2.00000
11 -9.4864 2.00000
12 -9.1993 2.00000
13 -9.1256 2.00000
14 -8.9082 2.00000
15 -8.3897 2.00000
16 -8.3240 2.00000
17 -7.9962 2.00000
18 -7.3892 2.00000
19 -7.3280 2.00000
20 -7.0898 2.00000
21 -6.7795 2.00000
22 -6.3319 2.00004
23 -6.0598 2.02042
24 -5.9052 2.06896
25 -5.8119 1.90706
26 -0.5666 -0.00000
27 0.1766 0.00000
28 0.4190 0.00000
29 0.5869 0.00000
30 0.7493 0.00000
31 0.8490 0.00000
32 1.2190 0.00000
33 1.3880 0.00000
34 1.6468 0.00000
35 1.7829 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1788 2.00000
2 -23.7144 2.00000
3 -23.5431 2.00000
4 -23.0264 2.00000
5 -14.2567 2.00000
6 -13.0719 2.00000
7 -12.9996 2.00000
8 -11.1704 2.00000
9 -10.4477 2.00000
10 -10.0794 2.00000
11 -9.4953 2.00000
12 -9.2027 2.00000
13 -9.1288 2.00000
14 -8.9107 2.00000
15 -8.3907 2.00000
16 -8.3026 2.00000
17 -8.0043 2.00000
18 -7.3819 2.00000
19 -7.3186 2.00000
20 -7.0902 2.00000
21 -6.7807 2.00000
22 -6.3361 2.00003
23 -6.0560 2.02160
24 -5.9223 2.07089
25 -5.8136 1.91329
26 -0.5189 -0.00000
27 0.2620 0.00000
28 0.4453 0.00000
29 0.5960 0.00000
30 0.8572 0.00000
31 0.8971 0.00000
32 1.1609 0.00000
33 1.3200 0.00000
34 1.4227 0.00000
35 1.5701 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1786 2.00000
2 -23.7145 2.00000
3 -23.5433 2.00000
4 -23.0264 2.00000
5 -14.2568 2.00000
6 -13.0718 2.00000
7 -12.9994 2.00000
8 -11.1704 2.00000
9 -10.4486 2.00000
10 -10.0798 2.00000
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12 -9.2025 2.00000
13 -9.1298 2.00000
14 -8.9112 2.00000
15 -8.3894 2.00000
16 -8.3022 2.00000
17 -8.0055 2.00000
18 -7.3815 2.00000
19 -7.3188 2.00000
20 -7.0896 2.00000
21 -6.7783 2.00000
22 -6.3369 2.00003
23 -6.0599 2.02037
24 -5.9235 2.07084
25 -5.8086 1.89496
26 -0.5272 -0.00000
27 0.1885 0.00000
28 0.4755 0.00000
29 0.6057 0.00000
30 0.9287 0.00000
31 0.9596 0.00000
32 1.0404 0.00000
33 1.3592 0.00000
34 1.4193 0.00000
35 1.5527 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1788 2.00000
2 -23.7145 2.00000
3 -23.5431 2.00000
4 -23.0264 2.00000
5 -14.2580 2.00000
6 -13.0714 2.00000
7 -12.9963 2.00000
8 -11.1763 2.00000
9 -10.4562 2.00000
10 -10.0700 2.00000
11 -9.4873 2.00000
12 -9.1997 2.00000
13 -9.1257 2.00000
14 -8.9074 2.00000
15 -8.3894 2.00000
16 -8.3244 2.00000
17 -7.9962 2.00000
18 -7.3896 2.00000
19 -7.3280 2.00000
20 -7.0900 2.00000
21 -6.7804 2.00000
22 -6.3313 2.00004
23 -6.0562 2.02152
24 -5.9036 2.06849
25 -5.8188 1.93120
26 -0.5617 -0.00000
27 0.2467 0.00000
28 0.4976 0.00000
29 0.5782 0.00000
30 0.8004 0.00000
31 0.9146 0.00000
32 1.2001 0.00000
33 1.3615 0.00000
34 1.3970 0.00000
35 1.5730 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1783 2.00000
2 -23.7141 2.00000
3 -23.5428 2.00000
4 -23.0261 2.00000
5 -14.2566 2.00000
6 -13.0716 2.00000
7 -12.9993 2.00000
8 -11.1699 2.00000
9 -10.4471 2.00000
10 -10.0792 2.00000
11 -9.4949 2.00000
12 -9.2027 2.00000
13 -9.1295 2.00000
14 -8.9101 2.00000
15 -8.3890 2.00000
16 -8.3022 2.00000
17 -8.0049 2.00000
18 -7.3812 2.00000
19 -7.3183 2.00000
20 -7.0892 2.00000
21 -6.7788 2.00000
22 -6.3357 2.00003
23 -6.0565 2.02142
24 -5.9206 2.07092
25 -5.8147 1.91720
26 -0.5224 -0.00000
27 0.2877 0.00000
28 0.5363 0.00000
29 0.5938 0.00000
30 0.8739 0.00000
31 1.0289 0.00000
32 1.2024 0.00000
33 1.2157 0.00000
34 1.3983 0.00000
35 1.6013 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
13.660 -16.736 -0.047 -0.023 0.005 0.059 0.029 -0.006
-16.736 20.534 0.059 0.029 -0.006 -0.075 -0.037 0.007
-0.047 0.059 -10.228 0.012 -0.038 12.631 -0.016 0.050
-0.023 0.029 0.012 -10.231 0.060 -0.016 12.634 -0.081
0.005 -0.006 -0.038 0.060 -10.318 0.050 -0.081 12.751
0.059 -0.075 12.631 -0.016 0.050 -15.517 0.021 -0.068
0.029 -0.037 -0.016 12.634 -0.081 0.021 -15.521 0.109
-0.006 0.007 0.050 -0.081 12.751 -0.068 0.109 -15.679
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.163 0.079 -0.017 0.066 0.032 -0.007
0.571 0.140 0.152 0.074 -0.014 0.030 0.015 -0.003
0.163 0.152 2.274 -0.022 0.073 0.284 -0.016 0.052
0.079 0.074 -0.022 2.288 -0.124 -0.016 0.288 -0.084
-0.017 -0.014 0.073 -0.124 2.448 0.052 -0.084 0.406
0.066 0.030 0.284 -0.016 0.052 0.040 -0.005 0.015
0.032 0.015 -0.016 0.288 -0.084 -0.005 0.042 -0.023
-0.007 -0.003 0.052 -0.084 0.406 0.015 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -0.24182 1260.12013 -161.09158 -83.69683 -48.92915 -736.31268
Hartree 739.69882 1692.22940 637.91826 -55.12534 -37.64572 -484.83116
E(xc) -204.03594 -203.21844 -204.16731 -0.20433 -0.25795 -0.67438
Local -1319.45576 -3509.44584 -1064.47651 135.19228 84.93495 1201.36229
n-local 13.18945 13.15667 16.28120 1.12027 1.82852 -0.72522
augment 7.71144 7.07492 7.59111 0.03277 -0.26031 0.82914
Kinetic 750.02718 732.86169 752.25241 1.63806 0.28067 25.47357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.5735641 0.3115940 -8.1593708 -1.0431317 -0.0489840 5.1215666
in kB -8.9298381 0.4992288 -13.0727589 -1.6712819 -0.0784810 8.2056579
external PRESSURE = -7.1677894 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.198E+03 0.691E+02 0.383E+02 -.217E+03 -.786E+02 -.171E+01 0.191E+02 0.941E+01 -.202E-04 -.111E-03 0.105E-03
-.980E+02 -.392E+02 0.167E+03 0.968E+02 0.406E+02 -.185E+03 0.115E+01 -.147E+01 0.186E+02 0.181E-03 -.125E-03 0.184E-03
0.558E+02 0.697E+02 -.177E+03 -.473E+02 -.747E+02 0.192E+03 -.839E+01 0.387E+01 -.149E+02 -.882E-04 -.270E-03 -.114E-03
0.775E+02 -.145E+03 -.967E+01 -.818E+02 0.156E+03 0.320E+01 0.498E+01 -.120E+02 0.603E+01 0.499E-04 0.222E-03 0.853E-04
0.121E+03 0.142E+03 -.166E+02 -.123E+03 -.144E+03 0.162E+02 0.221E+01 0.209E+01 0.536E+00 0.337E-03 -.234E-03 -.293E-03
-.174E+03 0.687E+02 0.421E+02 0.177E+03 -.702E+02 -.407E+02 -.282E+01 0.110E+01 -.124E+01 -.217E-03 -.462E-03 0.166E-03
0.113E+03 -.900E+02 -.137E+03 -.114E+03 0.869E+02 0.141E+03 0.125E+01 0.268E+01 -.463E+01 -.127E-03 -.803E-04 0.257E-03
-.482E+02 -.148E+03 0.627E+02 0.598E+02 0.149E+03 -.632E+02 -.119E+02 -.181E+01 0.833E+00 0.214E-03 0.201E-03 -.618E-04
0.109E+02 0.418E+02 -.288E+02 -.109E+02 -.443E+02 0.306E+02 0.444E-01 0.258E+01 -.185E+01 -.104E-05 -.337E-05 -.367E-04
0.461E+02 0.153E+02 0.269E+02 -.485E+02 -.152E+02 -.289E+02 0.243E+01 -.413E-01 0.198E+01 0.194E-04 -.321E-04 0.180E-04
-.327E+02 0.253E+02 0.357E+02 0.339E+02 -.265E+02 -.379E+02 -.142E+01 0.162E+01 0.223E+01 0.525E-05 -.366E-04 0.131E-04
-.457E+02 0.580E+01 -.287E+02 0.475E+02 -.551E+01 0.310E+02 -.198E+01 -.198E+00 -.235E+01 0.497E-05 -.289E-04 -.470E-06
0.501E+02 -.807E+01 -.173E+02 -.530E+02 0.839E+01 0.172E+02 0.301E+01 0.213E+00 -.515E+00 -.353E-04 -.260E-04 0.367E-04
-.397E+01 -.178E+02 -.506E+02 0.532E+01 0.189E+02 0.535E+02 -.100E+01 -.594E+00 -.298E+01 -.452E-05 -.845E-06 0.303E-04
0.993E+01 -.356E+02 0.301E+02 -.964E+01 0.378E+02 -.325E+02 -.613E+00 -.229E+01 0.329E+01 0.177E-04 0.628E-04 0.120E-04
-.124E+02 -.285E+02 0.421E+02 0.121E+02 0.295E+02 -.437E+02 -.691E+00 -.100E+01 0.250E+01 0.317E-04 0.493E-04 -.905E-05
-.405E+02 -.321E+02 -.211E+02 0.431E+02 0.337E+02 0.236E+02 -.216E+01 -.139E+01 -.216E+01 0.132E-04 0.257E-04 -.123E-04
0.246E+02 -.372E+02 0.282E+00 -.257E+02 0.368E+02 0.161E+01 0.120E+01 0.199E+01 -.345E+01 0.826E-05 0.124E-03 -.271E-04
-----------------------------------------------------------------------------------------------
0.164E+02 -.144E+02 -.113E+02 0.533E-13 -.711E-13 -.446E-13 -.164E+02 0.144E+02 0.113E+02 0.390E-03 -.724E-03 0.353E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68686 2.26382 4.81640 0.173040 -0.005126 -0.036398
5.43854 4.69232 3.96143 -0.067356 -0.028732 0.214465
3.32284 3.67254 6.66882 0.092239 -1.121326 -0.115774
3.59574 6.04160 5.57837 0.637225 -0.668603 -0.436829
3.31953 2.32674 5.72200 -0.015005 0.099278 0.153318
5.97264 3.19858 4.38483 0.084756 -0.471084 0.209851
2.90032 5.23356 6.85320 0.278819 -0.440843 -0.151148
4.97552 6.21611 4.42768 -0.341318 -0.651946 0.304977
3.29393 1.11906 6.59165 -0.012720 0.052437 -0.002095
2.15871 2.35353 4.78597 -0.042974 0.019466 0.039814
6.65888 2.44341 3.27816 -0.230669 0.430222 0.028617
6.93101 3.31105 5.53352 -0.125486 0.087491 -0.052901
1.40868 5.19336 7.03243 0.068478 0.530075 -0.639172
3.39385 5.56762 8.20916 0.356071 0.510279 -0.067530
3.52149 7.93653 4.20429 -0.324607 -0.071470 0.850204
5.25475 6.83628 3.02220 -1.033634 -0.073812 0.968712
5.92018 6.82172 5.35695 0.401367 0.281714 0.294872
3.34736 7.49736 4.88353 0.101773 1.521980 -1.562985
-----------------------------------------------------------------------------------
total drift: 0.009337 0.013704 0.004008
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5421572762 eV
energy without entropy= -89.5741848535 energy(sigma->0) = -89.55283314
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.970 0.005 4.214
2 1.237 2.966 0.005 4.208
3 1.235 2.984 0.005 4.224
4 1.239 2.929 0.004 4.172
5 0.672 0.957 0.306 1.935
6 0.670 0.950 0.302 1.921
7 0.670 0.952 0.305 1.926
8 0.665 0.866 0.248 1.778
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.150 0.001 0.000 0.150
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.153 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.142 0.001 0.000 0.142
17 0.156 0.001 0.000 0.156
18 0.139 0.002 0.000 0.140
--------------------------------------------------
tot 9.12 15.58 1.18 25.88
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.281
User time (sec): 159.041
System time (sec): 1.240
Elapsed time (sec): 160.600
Maximum memory used (kb): 890428.
Average memory used (kb): N/A
Minor page faults: 124145
Major page faults: 0
Voluntary context switches: 4450