./iterations/neb0_image03_iter153_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:37:27
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 0.460 0.256 0.492- 5 1.64 6 1.64
2 0.525 0.490 0.377- 6 1.64 8 1.66
3 0.311 0.350 0.698- 7 1.64 5 1.64
4 0.325 0.604 0.609- 18 0.99 7 1.65
5 0.326 0.235 0.583- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.582 0.347 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.264 0.505 0.726- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.554 0.653 0.368- 15 1.50 16 1.51 17 1.51 2 1.66
9 0.337 0.102 0.649- 5 1.49
10 0.208 0.240 0.491- 5 1.49
11 0.642 0.274 0.319- 6 1.48
12 0.683 0.374 0.538- 6 1.49
13 0.115 0.518 0.725- 7 1.49
14 0.323 0.542 0.858- 7 1.48
15 0.424 0.718 0.332- 8 1.50
16 0.657 0.680 0.262- 8 1.51
17 0.608 0.710 0.498- 8 1.51
18 0.265 0.673 0.573- 4 0.99
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)
0.460230210 0.255970370 0.492271380
0.524871790 0.490411660 0.376921560
0.310970220 0.350455890 0.698275130
0.325478840 0.603801350 0.609201330
0.325613220 0.234613420 0.582709930
0.581994040 0.347443890 0.432295810
0.264146700 0.505335330 0.726259670
0.554357140 0.653352030 0.368223210
0.336568990 0.101968340 0.649491510
0.207984590 0.239653540 0.491121510
0.642092500 0.274170630 0.318798260
0.682765080 0.373970960 0.538332320
0.115458690 0.518250770 0.724889780
0.322743440 0.541839150 0.857512480
0.424450250 0.717974440 0.332108940
0.657354410 0.679936080 0.261737610
0.608413980 0.710304620 0.497679030
0.264592090 0.673065580 0.573228360
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)
0.46023021 0.25597037 0.49227138
0.52487179 0.49041166 0.37692156
0.31097022 0.35045589 0.69827513
0.32547884 0.60380135 0.60920133
0.32561322 0.23461342 0.58270993
0.58199404 0.34744389 0.43229581
0.26414670 0.50533533 0.72625967
0.55435714 0.65335203 0.36822321
0.33656899 0.10196834 0.64949151
0.20798459 0.23965354 0.49112151
0.64209250 0.27417063 0.31879826
0.68276508 0.37397096 0.53833232
0.11545869 0.51825077 0.72488978
0.32274344 0.54183915 0.85751248
0.42445025 0.71797444 0.33210894
0.65735441 0.67993608 0.26173761
0.60841398 0.71030462 0.49767903
0.26459209 0.67306558 0.57322836
position of ions in cartesian coordinates (Angst):
4.60230210 2.55970370 4.92271380
5.24871790 4.90411660 3.76921560
3.10970220 3.50455890 6.98275130
3.25478840 6.03801350 6.09201330
3.25613220 2.34613420 5.82709930
5.81994040 3.47443890 4.32295810
2.64146700 5.05335330 7.26259670
5.54357140 6.53352030 3.68223210
3.36568990 1.01968340 6.49491510
2.07984590 2.39653540 4.91121510
6.42092500 2.74170630 3.18798260
6.82765080 3.73970960 5.38332320
1.15458690 5.18250770 7.24889780
3.22743440 5.41839150 8.57512480
4.24450250 7.17974440 3.32108940
6.57354410 6.79936080 2.61737610
6.08413980 7.10304620 4.97679030
2.64592090 6.73065580 5.73228360
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4064 (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) : 0.3646592E+03 (-0.1431697E+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 = 904.84307161
-Hartree energ DENC = -2700.12527953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81268668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00638784
eigenvalues EBANDS = -272.58971963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.65918929 eV
energy without entropy = 364.66557713 energy(sigma->0) = 364.66131857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3641641E+03 (-0.3537730E+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 = 904.84307161
-Hartree energ DENC = -2700.12527953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81268668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00276024
eigenvalues EBANDS = -636.76301676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.49504024 eV
energy without entropy = 0.49228000 energy(sigma->0) = 0.49412016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9653590E+02 (-0.9623205E+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 = 904.84307161
-Hartree energ DENC = -2700.12527953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81268668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02778344
eigenvalues EBANDS = -733.32393685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04085665 eV
energy without entropy = -96.06864009 energy(sigma->0) = -96.05011780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4123949E+01 (-0.4114312E+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 = 904.84307161
-Hartree energ DENC = -2700.12527953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81268668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03281263
eigenvalues EBANDS = -737.45291478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16480538 eV
energy without entropy = -100.19761802 energy(sigma->0) = -100.17574293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8089484E-01 (-0.8085897E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6659681 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27299E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2700.12527953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81268668
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03247696
eigenvalues EBANDS = -737.53347395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24570023 eV
energy without entropy = -100.27817718 energy(sigma->0) = -100.25652588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8566946E+01 (-0.3068501E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1043460 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2803.21703685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52260537
PAW double counting = 3104.90863698 -3043.31284998
entropy T*S EENTRO = 0.02852359
eigenvalues EBANDS = -631.08685596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67875404 eV
energy without entropy = -91.70727763 energy(sigma->0) = -91.68826190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8401413E+00 (-0.1796023E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0197628 magnetization
Broyden mixing:
rms(total) = 0.48237E+00 rms(broyden)= 0.48231E+00
rms(prec ) = 0.59142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.1316 1.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2829.87332438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61340855
PAW double counting = 4723.11422140 -4661.62551772
entropy T*S EENTRO = 0.02806648
eigenvalues EBANDS = -605.57368988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83861273 eV
energy without entropy = -90.86667922 energy(sigma->0) = -90.84796823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3984583E+00 (-0.5598095E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0416716 magnetization
Broyden mixing:
rms(total) = 0.16536E+00 rms(broyden)= 0.16535E+00
rms(prec ) = 0.23096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1914 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2845.62274042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87582850
PAW double counting = 5450.27860792 -5388.79540161
entropy T*S EENTRO = 0.02706290
eigenvalues EBANDS = -590.68173453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44015444 eV
energy without entropy = -90.46721734 energy(sigma->0) = -90.44917541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9501104E-01 (-0.1265440E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0451333 magnetization
Broyden mixing:
rms(total) = 0.43449E-01 rms(broyden)= 0.43425E-01
rms(prec ) = 0.90956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.3632 1.1127 1.1127 1.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2861.76372076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88791749
PAW double counting = 5746.25059010 -5684.81973695
entropy T*S EENTRO = 0.02590039
eigenvalues EBANDS = -575.40431648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34514340 eV
energy without entropy = -90.37104379 energy(sigma->0) = -90.35377686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7905690E-02 (-0.4361011E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0356135 magnetization
Broyden mixing:
rms(total) = 0.33487E-01 rms(broyden)= 0.33473E-01
rms(prec ) = 0.61186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
2.1416 2.1416 0.9393 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2869.75148394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22382138
PAW double counting = 5780.44907324 -5719.03140401
entropy T*S EENTRO = 0.02618163
eigenvalues EBANDS = -567.73164881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33723771 eV
energy without entropy = -90.36341934 energy(sigma->0) = -90.34596492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4323049E-02 (-0.1094050E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0412455 magnetization
Broyden mixing:
rms(total) = 0.15833E-01 rms(broyden)= 0.15816E-01
rms(prec ) = 0.37555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5035
2.6476 2.1991 1.0373 1.0373 1.0498 1.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2871.64906505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19139312
PAW double counting = 5725.80736931 -5664.35214772
entropy T*S EENTRO = 0.02684730
eigenvalues EBANDS = -565.84418052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34156076 eV
energy without entropy = -90.36840806 energy(sigma->0) = -90.35050986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1149112E-02 (-0.4292507E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0390707 magnetization
Broyden mixing:
rms(total) = 0.11246E-01 rms(broyden)= 0.11243E-01
rms(prec ) = 0.24728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5540
2.7456 2.7273 1.2044 1.2044 0.9625 1.0169 1.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2874.76567225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30488760
PAW double counting = 5738.31741042 -5676.86291261
entropy T*S EENTRO = 0.02650616
eigenvalues EBANDS = -562.84115199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34270987 eV
energy without entropy = -90.36921603 energy(sigma->0) = -90.35154526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.4895328E-02 (-0.3047747E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0395657 magnetization
Broyden mixing:
rms(total) = 0.93506E-02 rms(broyden)= 0.93449E-02
rms(prec ) = 0.16286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
3.2334 2.3116 2.3116 1.1411 1.1411 0.9343 0.9495 0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2875.94570655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28426645
PAW double counting = 5714.25851512 -5652.78830764
entropy T*S EENTRO = 0.02640049
eigenvalues EBANDS = -561.66099588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34760520 eV
energy without entropy = -90.37400569 energy(sigma->0) = -90.35640536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3471062E-02 (-0.8794230E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0384965 magnetization
Broyden mixing:
rms(total) = 0.40616E-02 rms(broyden)= 0.40605E-02
rms(prec ) = 0.82445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7753
4.7200 2.6893 2.1348 1.2542 1.1522 1.1522 0.9342 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.35052817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32909857
PAW double counting = 5726.99614509 -5665.52701748
entropy T*S EENTRO = 0.02642949
eigenvalues EBANDS = -560.30342656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35107626 eV
energy without entropy = -90.37750574 energy(sigma->0) = -90.35988609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2568215E-02 (-0.5248265E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0382212 magnetization
Broyden mixing:
rms(total) = 0.25781E-02 rms(broyden)= 0.25756E-02
rms(prec ) = 0.49004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7799
5.3554 2.7155 2.2539 1.4131 0.9552 0.9552 1.1277 1.1277 0.9476 0.9476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.67939670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32145643
PAW double counting = 5721.09505646 -5659.62594725
entropy T*S EENTRO = 0.02644489
eigenvalues EBANDS = -559.96948112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35364447 eV
energy without entropy = -90.38008937 energy(sigma->0) = -90.36245944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1360707E-02 (-0.9430653E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0383696 magnetization
Broyden mixing:
rms(total) = 0.17252E-02 rms(broyden)= 0.17250E-02
rms(prec ) = 0.32203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
5.8661 2.8363 2.5750 0.9756 0.9756 1.4084 1.4084 1.2120 1.2120 1.0604
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.74264483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31898743
PAW double counting = 5722.72813952 -5661.25887928
entropy T*S EENTRO = 0.02647002
eigenvalues EBANDS = -559.90530085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35500518 eV
energy without entropy = -90.38147520 energy(sigma->0) = -90.36382852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.1177053E-02 (-0.2140193E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0385333 magnetization
Broyden mixing:
rms(total) = 0.14380E-02 rms(broyden)= 0.14369E-02
rms(prec ) = 0.20609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8901
6.5109 3.1165 2.5304 2.1764 1.1483 1.1483 1.1204 0.9233 0.9778 0.9778
1.0257 1.0257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.78485567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31672209
PAW double counting = 5723.75066771 -5662.28210268
entropy T*S EENTRO = 0.02645265
eigenvalues EBANDS = -559.86128913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35618223 eV
energy without entropy = -90.38263488 energy(sigma->0) = -90.36499978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2457625E-03 (-0.2775856E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0385554 magnetization
Broyden mixing:
rms(total) = 0.10777E-02 rms(broyden)= 0.10775E-02
rms(prec ) = 0.14875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9296
7.0009 3.6262 2.6316 2.1483 1.1442 1.1442 0.9818 0.9818 1.2832 1.1385
1.1385 0.9172 0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.72817864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31293248
PAW double counting = 5723.10088112 -5661.63225405
entropy T*S EENTRO = 0.02644626
eigenvalues EBANDS = -559.91447797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35642799 eV
energy without entropy = -90.38287425 energy(sigma->0) = -90.36524341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1296846E-03 (-0.3673783E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0384582 magnetization
Broyden mixing:
rms(total) = 0.60479E-03 rms(broyden)= 0.60382E-03
rms(prec ) = 0.84163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.1571 3.7788 2.5441 2.3375 1.3997 1.1732 1.1732 1.1163 0.9865 0.9153
0.9675 0.9675 1.0807 1.0807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.73349852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31323422
PAW double counting = 5723.59917375 -5662.13066367
entropy T*S EENTRO = 0.02645267
eigenvalues EBANDS = -559.90947895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35655768 eV
energy without entropy = -90.38301035 energy(sigma->0) = -90.36537524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7193659E-04 (-0.8890326E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0384091 magnetization
Broyden mixing:
rms(total) = 0.20880E-03 rms(broyden)= 0.20859E-03
rms(prec ) = 0.35439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9864
7.6490 4.3997 2.6203 2.6203 1.8523 1.1034 1.1034 0.9694 0.9694 1.2854
1.1618 1.1618 1.0464 0.9500 0.9032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.72489433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31292667
PAW double counting = 5723.12160738 -5661.65306858
entropy T*S EENTRO = 0.02646032
eigenvalues EBANDS = -559.91788388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35662962 eV
energy without entropy = -90.38308993 energy(sigma->0) = -90.36544972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.5244588E-04 (-0.9730322E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0384305 magnetization
Broyden mixing:
rms(total) = 0.32382E-03 rms(broyden)= 0.32366E-03
rms(prec ) = 0.41817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
7.6172 4.6450 2.6732 2.5262 2.0422 1.0091 1.0091 0.9706 0.9706 1.1579
1.1579 1.1843 1.1843 0.9284 0.9284 0.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.71518899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31265564
PAW double counting = 5723.03213953 -5661.56335803
entropy T*S EENTRO = 0.02646073
eigenvalues EBANDS = -559.92761375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35668206 eV
energy without entropy = -90.38314279 energy(sigma->0) = -90.36550231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1096884E-04 (-0.1722047E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0384535 magnetization
Broyden mixing:
rms(total) = 0.21099E-03 rms(broyden)= 0.21097E-03
rms(prec ) = 0.27497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.6762 4.7495 2.6431 2.4789 1.8095 1.8095 1.7246 1.1187 1.1187 0.9729
0.9729 1.1744 1.1744 1.0296 0.9172 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.71519143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31274465
PAW double counting = 5723.03281642 -5661.56401075
entropy T*S EENTRO = 0.02645944
eigenvalues EBANDS = -559.92773417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35669303 eV
energy without entropy = -90.38315248 energy(sigma->0) = -90.36551285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.8186837E-05 (-0.6496800E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0384535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.84307161
-Hartree energ DENC = -2877.72015802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31300822
PAW double counting = 5723.08664334 -5661.61796645
entropy T*S EENTRO = 0.02645567
eigenvalues EBANDS = -559.92290678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35670122 eV
energy without entropy = -90.38315689 energy(sigma->0) = -90.36551977
--------------------------------------------------------------------------------------------------------
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 -79.6945 2 -79.5461 3 -79.6429 4 -79.6194 5 -93.1119
6 -93.0283 7 -92.9160 8 -92.6980 9 -39.6865 10 -39.6247
11 -39.6191 12 -39.6283 13 -39.5258 14 -39.4165 15 -39.6388
16 -39.5186 17 -39.5125 18 -43.7988
E-fermi : -5.7481 XC(G=0): -2.6625 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2001 2.00000
2 -23.9418 2.00000
3 -23.5938 2.00000
4 -23.3043 2.00000
5 -14.0470 2.00000
6 -13.2533 2.00000
7 -12.4599 2.00000
8 -11.4467 2.00000
9 -10.4467 2.00000
10 -9.9205 2.00000
11 -9.4191 2.00000
12 -9.2211 2.00000
13 -8.9698 2.00000
14 -8.7438 2.00000
15 -8.2205 2.00000
16 -8.0682 2.00000
17 -7.8072 2.00000
18 -7.4420 2.00000
19 -7.2279 2.00000
20 -7.0074 2.00000
21 -6.6728 2.00000
22 -6.3817 2.00007
23 -6.2462 2.00241
24 -6.0169 2.06719
25 -5.8879 1.91929
26 -0.0881 0.00000
27 0.1912 0.00000
28 0.5215 0.00000
29 0.6519 0.00000
30 0.7878 0.00000
31 1.1696 0.00000
32 1.4437 0.00000
33 1.4724 0.00000
34 1.6351 0.00000
35 1.6565 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2006 2.00000
2 -23.9422 2.00000
3 -23.5943 2.00000
4 -23.3047 2.00000
5 -14.0473 2.00000
6 -13.2536 2.00000
7 -12.4604 2.00000
8 -11.4472 2.00000
9 -10.4454 2.00000
10 -9.9218 2.00000
11 -9.4211 2.00000
12 -9.2210 2.00000
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14 -8.7447 2.00000
15 -8.2211 2.00000
16 -8.0687 2.00000
17 -7.8078 2.00000
18 -7.4422 2.00000
19 -7.2295 2.00000
20 -7.0089 2.00000
21 -6.6735 2.00000
22 -6.3826 2.00007
23 -6.2475 2.00235
24 -6.0121 2.06847
25 -5.8948 1.94228
26 0.0630 0.00000
27 0.2320 0.00000
28 0.4906 0.00000
29 0.6020 0.00000
30 0.7724 0.00000
31 0.9617 0.00000
32 1.2997 0.00000
33 1.4318 0.00000
34 1.6562 0.00000
35 1.7164 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2006 2.00000
2 -23.9422 2.00000
3 -23.5943 2.00000
4 -23.3047 2.00000
5 -14.0468 2.00000
6 -13.2535 2.00000
7 -12.4617 2.00000
8 -11.4476 2.00000
9 -10.4432 2.00000
10 -9.9214 2.00000
11 -9.4218 2.00000
12 -9.2250 2.00000
13 -8.9684 2.00000
14 -8.7414 2.00000
15 -8.2217 2.00000
16 -8.0703 2.00000
17 -7.8092 2.00000
18 -7.4421 2.00000
19 -7.2271 2.00000
20 -7.0111 2.00000
21 -6.6719 2.00000
22 -6.3828 2.00007
23 -6.2445 2.00251
24 -6.0171 2.06713
25 -5.8874 1.91750
26 -0.0464 0.00000
27 0.2305 0.00000
28 0.4862 0.00000
29 0.6484 0.00000
30 0.9212 0.00000
31 1.0342 0.00000
32 1.1370 0.00000
33 1.5668 0.00000
34 1.6417 0.00000
35 1.6921 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2008 2.00000
2 -23.9422 2.00000
3 -23.5943 2.00000
4 -23.3047 2.00000
5 -14.0473 2.00000
6 -13.2533 2.00000
7 -12.4605 2.00000
8 -11.4474 2.00000
9 -10.4465 2.00000
10 -9.9210 2.00000
11 -9.4200 2.00000
12 -9.2221 2.00000
13 -8.9688 2.00000
14 -8.7457 2.00000
15 -8.2184 2.00000
16 -8.0711 2.00000
17 -7.8077 2.00000
18 -7.4421 2.00000
19 -7.2304 2.00000
20 -7.0078 2.00000
21 -6.6719 2.00000
22 -6.3824 2.00007
23 -6.2472 2.00236
24 -6.0182 2.06683
25 -5.8889 1.92265
26 -0.0312 0.00000
27 0.2087 0.00000
28 0.5240 0.00000
29 0.6843 0.00000
30 0.7263 0.00000
31 1.1218 0.00000
32 1.2728 0.00000
33 1.5086 0.00000
34 1.5407 0.00000
35 1.7011 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2006 2.00000
2 -23.9422 2.00000
3 -23.5943 2.00000
4 -23.3047 2.00000
5 -14.0469 2.00000
6 -13.2534 2.00000
7 -12.4616 2.00000
8 -11.4478 2.00000
9 -10.4417 2.00000
10 -9.9223 2.00000
11 -9.4233 2.00000
12 -9.2244 2.00000
13 -8.9668 2.00000
14 -8.7417 2.00000
15 -8.2217 2.00000
16 -8.0704 2.00000
17 -7.8093 2.00000
18 -7.4418 2.00000
19 -7.2278 2.00000
20 -7.0120 2.00000
21 -6.6717 2.00000
22 -6.3827 2.00007
23 -6.2447 2.00250
24 -6.0117 2.06855
25 -5.8935 1.93804
26 0.0807 0.00000
27 0.2682 0.00000
28 0.5197 0.00000
29 0.6021 0.00000
30 0.8157 0.00000
31 1.0080 0.00000
32 1.2065 0.00000
33 1.3561 0.00000
34 1.4675 0.00000
35 1.6736 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2005 2.00000
2 -23.9421 2.00000
3 -23.5944 2.00000
4 -23.3048 2.00000
5 -14.0469 2.00000
6 -13.2532 2.00000
7 -12.4618 2.00000
8 -11.4477 2.00000
9 -10.4427 2.00000
10 -9.9215 2.00000
11 -9.4222 2.00000
12 -9.2254 2.00000
13 -8.9666 2.00000
14 -8.7428 2.00000
15 -8.2190 2.00000
16 -8.0727 2.00000
17 -7.8091 2.00000
18 -7.4417 2.00000
19 -7.2288 2.00000
20 -7.0107 2.00000
21 -6.6704 2.00000
22 -6.3829 2.00007
23 -6.2447 2.00249
24 -6.0177 2.06697
25 -5.8875 1.91779
26 -0.0268 0.00000
27 0.2563 0.00000
28 0.5147 0.00000
29 0.6691 0.00000
30 0.8663 0.00000
31 1.0619 0.00000
32 1.2692 0.00000
33 1.3638 0.00000
34 1.5432 0.00000
35 1.6270 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2006 2.00000
2 -23.9422 2.00000
3 -23.5943 2.00000
4 -23.3047 2.00000
5 -14.0474 2.00000
6 -13.2534 2.00000
7 -12.4606 2.00000
8 -11.4474 2.00000
9 -10.4450 2.00000
10 -9.9219 2.00000
11 -9.4214 2.00000
12 -9.2214 2.00000
13 -8.9673 2.00000
14 -8.7458 2.00000
15 -8.2184 2.00000
16 -8.0712 2.00000
17 -7.8076 2.00000
18 -7.4416 2.00000
19 -7.2312 2.00000
20 -7.0086 2.00000
21 -6.6722 2.00000
22 -6.3826 2.00007
23 -6.2475 2.00234
24 -6.0123 2.06840
25 -5.8952 1.94335
26 0.0723 0.00000
27 0.2518 0.00000
28 0.5455 0.00000
29 0.6607 0.00000
30 0.7909 0.00000
31 1.0037 0.00000
32 1.2498 0.00000
33 1.4032 0.00000
34 1.4921 0.00000
35 1.6386 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2002 2.00000
2 -23.9417 2.00000
3 -23.5939 2.00000
4 -23.3043 2.00000
5 -14.0468 2.00000
6 -13.2530 2.00000
7 -12.4616 2.00000
8 -11.4474 2.00000
9 -10.4410 2.00000
10 -9.9221 2.00000
11 -9.4233 2.00000
12 -9.2244 2.00000
13 -8.9649 2.00000
14 -8.7426 2.00000
15 -8.2186 2.00000
16 -8.0725 2.00000
17 -7.8087 2.00000
18 -7.4404 2.00000
19 -7.2290 2.00000
20 -7.0110 2.00000
21 -6.6699 2.00000
22 -6.3825 2.00007
23 -6.2445 2.00251
24 -6.0115 2.06859
25 -5.8932 1.93693
26 0.0839 0.00000
27 0.2844 0.00000
28 0.5392 0.00000
29 0.6084 0.00000
30 0.9040 0.00000
31 1.0961 0.00000
32 1.2385 0.00000
33 1.3532 0.00000
34 1.3904 0.00000
35 1.6980 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
13.682 -16.765 -0.034 -0.015 0.006 0.043 0.019 -0.008
-16.765 20.572 0.043 0.019 -0.008 -0.055 -0.024 0.010
-0.034 0.043 -10.251 0.025 -0.048 12.662 -0.034 0.064
-0.015 0.019 0.025 -10.260 0.067 -0.034 12.674 -0.090
0.006 -0.008 -0.048 0.067 -10.333 0.064 -0.090 12.773
0.043 -0.055 12.662 -0.034 0.064 -15.560 0.046 -0.086
0.019 -0.024 -0.034 12.674 -0.090 0.046 -15.576 0.120
-0.008 0.010 0.064 -0.090 12.773 -0.086 0.120 -15.709
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.118 0.052 -0.022 0.048 0.021 -0.009
0.581 0.140 0.110 0.049 -0.020 0.021 0.010 -0.004
0.118 0.110 2.285 -0.051 0.097 0.286 -0.035 0.066
0.052 0.049 -0.051 2.308 -0.138 -0.035 0.299 -0.092
-0.022 -0.020 0.097 -0.138 2.449 0.066 -0.092 0.398
0.048 0.021 0.286 -0.035 0.066 0.041 -0.010 0.019
0.021 0.010 -0.035 0.299 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.066 -0.092 0.398 0.019 -0.026 0.073
------------------------ 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 -86.89925 979.53926 12.20103 5.77847 -152.92569 -638.89809
Hartree 676.49792 1402.71127 798.50669 5.42331 -77.67646 -466.89620
E(xc) -204.15419 -203.38820 -204.29862 -0.06199 -0.24026 -0.31171
Local -1173.86621 -2932.50587 -1402.35473 -17.90527 218.20472 1096.37359
n-local 16.19583 17.02699 16.69237 -0.40844 -0.29981 0.56983
augment 7.58967 6.25365 7.86981 0.54043 0.66487 0.16550
Kinetic 753.57323 719.23701 761.05296 6.70597 12.16681 8.34962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5299415 -3.5928376 -2.7974336 0.0724841 -0.1058286 -0.6474516
in kB -5.6555923 -5.7563629 -4.4819846 0.1161324 -0.1695562 -1.0373322
external PRESSURE = -5.2979800 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
-----------------------------------------------------------------------------------------------
-.439E+02 0.168E+03 0.549E+02 0.464E+02 -.182E+03 -.611E+02 -.241E+01 0.139E+02 0.617E+01 0.353E-03 -.201E-02 -.926E-03
-.160E+02 -.425E+02 0.132E+03 -.135E+01 0.396E+02 -.141E+03 0.175E+02 0.316E+01 0.940E+01 0.569E-03 -.192E-03 0.392E-03
0.473E+02 0.831E+02 -.167E+03 -.405E+02 -.906E+02 0.185E+03 -.671E+01 0.746E+01 -.175E+02 -.151E-03 -.222E-03 -.810E-03
-.167E+01 -.150E+03 0.721E+01 0.371E+02 0.142E+03 -.158E+02 -.358E+02 0.810E+01 0.805E+01 0.955E-04 0.360E-03 -.439E-04
0.101E+03 0.146E+03 0.996E+00 -.103E+03 -.148E+03 -.178E+01 0.246E+01 0.227E+01 0.760E+00 0.232E-02 -.886E-03 -.259E-02
-.160E+03 0.640E+02 0.352E+02 0.164E+03 -.642E+02 -.356E+02 -.408E+01 0.225E+00 0.460E+00 -.152E-02 -.305E-02 0.135E-02
0.100E+03 -.582E+02 -.138E+03 -.102E+03 0.606E+02 0.140E+03 0.179E+01 -.244E+01 -.181E+01 -.318E-03 0.115E-02 -.673E-05
-.523E+02 -.142E+03 0.494E+02 0.531E+02 0.146E+03 -.500E+02 -.739E+00 -.336E+01 0.647E+00 0.280E-03 0.143E-02 -.575E-04
0.539E+01 0.454E+02 -.209E+02 -.515E+01 -.481E+02 0.224E+02 -.242E+00 0.283E+01 -.142E+01 0.849E-04 -.323E-04 -.169E-03
0.446E+02 0.154E+02 0.274E+02 -.471E+02 -.153E+02 -.293E+02 0.246E+01 -.105E+00 0.194E+01 0.117E-03 -.913E-04 -.728E-04
-.305E+02 0.270E+02 0.368E+02 0.318E+02 -.287E+02 -.393E+02 -.131E+01 0.158E+01 0.249E+01 -.733E-04 -.191E-03 0.111E-03
-.457E+02 0.920E+00 -.266E+02 0.479E+02 -.384E+00 0.290E+02 -.214E+01 -.566E+00 -.225E+01 -.428E-04 -.168E-03 0.767E-05
0.497E+02 -.892E+01 -.130E+02 -.528E+02 0.911E+01 0.130E+02 0.310E+01 -.266E+00 0.174E-01 -.635E-04 0.247E-04 0.881E-05
-.692E+01 -.165E+02 -.474E+02 0.818E+01 0.172E+02 0.503E+02 -.129E+01 -.795E+00 -.283E+01 -.187E-04 0.757E-04 0.433E-04
0.246E+02 -.301E+02 0.219E+02 -.271E+02 0.314E+02 -.226E+02 0.268E+01 -.131E+01 0.754E+00 0.974E-05 0.156E-03 0.405E-05
-.294E+02 -.185E+02 0.301E+02 0.313E+02 0.190E+02 -.322E+02 -.207E+01 -.540E+00 0.213E+01 0.248E-04 0.115E-03 -.940E-05
-.250E+02 -.284E+02 -.228E+02 0.259E+02 0.294E+02 0.251E+02 -.105E+01 -.114E+01 -.256E+01 0.281E-05 0.117E-03 -.167E-04
0.617E+02 -.780E+02 0.328E+02 -.657E+02 0.828E+02 -.355E+02 0.457E+01 -.549E+01 0.295E+01 0.106E-03 -.392E-04 0.614E-04
-----------------------------------------------------------------------------------------------
0.233E+02 -.235E+02 -.739E+01 0.000E+00 -.426E-13 -.142E-13 -.233E+02 0.236E+02 0.740E+01 0.177E-02 -.345E-02 -.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60230 2.55970 4.92271 0.120838 -0.024212 -0.030526
5.24872 4.90412 3.76922 0.124965 0.270301 -0.033330
3.10970 3.50456 6.98275 0.005553 -0.109120 -0.083727
3.25479 6.03801 6.09201 -0.421934 0.891254 -0.588182
3.25613 2.34613 5.82710 -0.084671 0.014703 -0.029260
5.81994 3.47444 4.32296 -0.032246 0.081396 0.000852
2.64147 5.05335 7.26260 -0.144244 -0.020086 0.320303
5.54357 6.53352 3.68223 0.037561 -0.009625 0.132900
3.36569 1.01968 6.49492 0.000502 0.074515 0.027367
2.07985 2.39654 4.91122 -0.019161 -0.007514 0.022552
6.42092 2.74171 3.18798 0.032272 -0.136001 -0.094303
6.82765 3.73971 5.38332 0.043772 -0.031057 0.121236
1.15459 5.18251 7.24890 -0.014744 -0.072600 0.037635
3.22743 5.41839 8.57512 -0.022938 -0.026712 0.064518
4.24450 7.17974 3.32109 0.128847 0.041621 0.020503
6.57354 6.79936 2.61738 -0.167174 -0.040832 0.076557
6.08414 7.10305 4.97679 -0.167876 -0.201611 -0.258244
2.64592 6.73066 5.73228 0.580678 -0.694419 0.293150
-----------------------------------------------------------------------------------
total drift: -0.012010 0.004709 0.006369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3567012172 eV
energy without entropy= -90.3831568883 energy(sigma->0) = -90.36551977
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.004 4.221
2 1.236 2.969 0.005 4.209
3 1.237 2.974 0.005 4.215
4 1.244 2.941 0.010 4.196
5 0.670 0.957 0.309 1.937
6 0.671 0.965 0.314 1.949
7 0.675 0.967 0.305 1.947
8 0.685 0.962 0.196 1.842
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.150 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.148
18 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 9.16 15.73 1.15 26.04
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): 161.046
User time (sec): 160.186
System time (sec): 0.860
Elapsed time (sec): 161.264
Maximum memory used (kb): 885548.
Average memory used (kb): N/A
Minor page faults: 169591
Major page faults: 0
Voluntary context switches: 4103