iterations/neb0_image05_iter188_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 05:15:40
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 0.473 0.239 0.487- 6 1.64 5 1.65
2 0.549 0.497 0.493- 8 1.65 6 1.65
3 0.287 0.363 0.643- 5 1.64 7 1.64
4 0.203 0.592 0.521- 18 0.98 7 1.66
5 0.328 0.226 0.564- 10 1.50 9 1.50 3 1.64 1 1.65
6 0.599 0.342 0.466- 12 1.50 11 1.50 1 1.64 2 1.65
7 0.250 0.522 0.665- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.558 0.653 0.439- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.339 0.114 0.664- 5 1.50
10 0.224 0.199 0.459- 5 1.50
11 0.645 0.333 0.324- 6 1.50
12 0.707 0.312 0.565- 6 1.50
13 0.134 0.523 0.757- 7 1.48
14 0.369 0.596 0.717- 7 1.49
15 0.465 0.725 0.530- 8 1.49
16 0.517 0.668 0.297- 8 1.49
17 0.698 0.705 0.450- 8 1.50
18 0.263 0.663 0.491- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473262850 0.239481730 0.487155360
0.549174920 0.497267560 0.492772710
0.287290260 0.363128900 0.643259890
0.203383850 0.591945470 0.521246790
0.327986210 0.225736280 0.564131440
0.599207470 0.342438310 0.465918380
0.250208350 0.521686080 0.664595370
0.558024240 0.652701530 0.438695760
0.339373730 0.114290430 0.663743810
0.224432170 0.198955890 0.459497640
0.645102550 0.333374860 0.323765420
0.707438190 0.312459040 0.564606620
0.134105720 0.522887290 0.757094230
0.369007700 0.595707790 0.716811790
0.464556580 0.724549450 0.530155110
0.516555430 0.667949180 0.296766060
0.698243750 0.704853690 0.450086580
0.262732040 0.663104480 0.490755190
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)
0.47326285 0.23948173 0.48715536
0.54917492 0.49726756 0.49277271
0.28729026 0.36312890 0.64325989
0.20338385 0.59194547 0.52124679
0.32798621 0.22573628 0.56413144
0.59920747 0.34243831 0.46591838
0.25020835 0.52168608 0.66459537
0.55802424 0.65270153 0.43869576
0.33937373 0.11429043 0.66374381
0.22443217 0.19895589 0.45949764
0.64510255 0.33337486 0.32376542
0.70743819 0.31245904 0.56460662
0.13410572 0.52288729 0.75709423
0.36900770 0.59570779 0.71681179
0.46455658 0.72454945 0.53015511
0.51655543 0.66794918 0.29676606
0.69824375 0.70485369 0.45008658
0.26273204 0.66310448 0.49075519
position of ions in cartesian coordinates (Angst):
4.73262850 2.39481730 4.87155360
5.49174920 4.97267560 4.92772710
2.87290260 3.63128900 6.43259890
2.03383850 5.91945470 5.21246790
3.27986210 2.25736280 5.64131440
5.99207470 3.42438310 4.65918380
2.50208350 5.21686080 6.64595370
5.58024240 6.52701530 4.38695760
3.39373730 1.14290430 6.63743810
2.24432170 1.98955890 4.59497640
6.45102550 3.33374860 3.23765420
7.07438190 3.12459040 5.64606620
1.34105720 5.22887290 7.57094230
3.69007700 5.95707790 7.16811790
4.64556580 7.24549450 5.30155110
5.16555430 6.67949180 2.96766060
6.98243750 7.04853690 4.50086580
2.62732040 6.63104480 4.90755190
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1338
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 : 624
total energy-change (2. order) : 0.3684114E+03 (-0.1429397E+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 = 968.37380174
-Hartree energ DENC = -2763.90183521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96364785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01308403
eigenvalues EBANDS = -268.73596574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.41138259 eV
energy without entropy = 368.42446662 energy(sigma->0) = 368.41574393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3652403E+03 (-0.3524329E+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 = 968.37380174
-Hartree energ DENC = -2763.90183521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96364785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00689248
eigenvalues EBANDS = -633.99620333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17112151 eV
energy without entropy = 3.16422903 energy(sigma->0) = 3.16882402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9849639E+02 (-0.9816541E+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 = 968.37380174
-Hartree energ DENC = -2763.90183521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96364785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01591272
eigenvalues EBANDS = -732.50161621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.32527113 eV
energy without entropy = -95.34118385 energy(sigma->0) = -95.33057537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4629388E+01 (-0.4618159E+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 = 968.37380174
-Hartree energ DENC = -2763.90183521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96364785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01939027
eigenvalues EBANDS = -737.13448154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95465890 eV
energy without entropy = -99.97404918 energy(sigma->0) = -99.96112233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9435234E-01 (-0.9430362E-01)
number of electron 49.9999969 magnetization
augmentation part 2.6645963 magnetization
Broyden mixing:
rms(total) = 0.22075E+01 rms(broyden)= 0.22065E+01
rms(prec ) = 0.27159E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2763.90183521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.96364785
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01911222
eigenvalues EBANDS = -737.22855582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04901125 eV
energy without entropy = -100.06812346 energy(sigma->0) = -100.05538198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8510188E+01 (-0.3083805E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1048339 magnetization
Broyden mixing:
rms(total) = 0.11605E+01 rms(broyden)= 0.11601E+01
rms(prec ) = 0.12923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
1.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2866.08573655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65447948
PAW double counting = 3087.84100300 -3026.23180771
entropy T*S EENTRO = 0.02329975
eigenvalues EBANDS = -631.74901440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.53882350 eV
energy without entropy = -91.56212325 energy(sigma->0) = -91.54659008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7736838E+00 (-0.1884148E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0157494 magnetization
Broyden mixing:
rms(total) = 0.48249E+00 rms(broyden)= 0.48242E+00
rms(prec ) = 0.58849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2567
1.1512 1.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2892.14838229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70359462
PAW double counting = 4687.92812465 -4626.42351625
entropy T*S EENTRO = 0.02279714
eigenvalues EBANDS = -606.85671048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76513967 eV
energy without entropy = -90.78793681 energy(sigma->0) = -90.77273872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3727790E+00 (-0.5303977E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0402931 magnetization
Broyden mixing:
rms(total) = 0.17031E+00 rms(broyden)= 0.17030E+00
rms(prec ) = 0.23247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2068 1.0988 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2906.76249300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88766802
PAW double counting = 5376.14162837 -5314.63368419
entropy T*S EENTRO = 0.02111665
eigenvalues EBANDS = -593.05554949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39236072 eV
energy without entropy = -90.41347737 energy(sigma->0) = -90.39939960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8985428E-01 (-0.1388751E-01)
number of electron 49.9999973 magnetization
augmentation part 2.0427392 magnetization
Broyden mixing:
rms(total) = 0.43287E-01 rms(broyden)= 0.43264E-01
rms(prec ) = 0.87228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.3734 1.1057 1.1057 1.4895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2923.12036364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92332191
PAW double counting = 5688.71578025 -5627.26744599
entropy T*S EENTRO = 0.02163766
eigenvalues EBANDS = -577.58438955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30250644 eV
energy without entropy = -90.32414410 energy(sigma->0) = -90.30971899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.7798934E-02 (-0.4635312E-02)
number of electron 49.9999973 magnetization
augmentation part 2.0318561 magnetization
Broyden mixing:
rms(total) = 0.31972E-01 rms(broyden)= 0.31958E-01
rms(prec ) = 0.55240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.2672 2.2672 0.9316 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2932.03911056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28641490
PAW double counting = 5721.94956011 -5660.51380565
entropy T*S EENTRO = 0.02269500
eigenvalues EBANDS = -569.00941425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29470751 eV
energy without entropy = -90.31740250 energy(sigma->0) = -90.30227250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3370382E-02 (-0.7001033E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0345084 magnetization
Broyden mixing:
rms(total) = 0.13845E-01 rms(broyden)= 0.13842E-01
rms(prec ) = 0.33588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.6654 1.9952 1.0818 1.0818 1.2110 1.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2933.14403157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23658820
PAW double counting = 5667.91350010 -5606.44383306
entropy T*S EENTRO = 0.02293529
eigenvalues EBANDS = -567.89218978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29807789 eV
energy without entropy = -90.32101317 energy(sigma->0) = -90.30572298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2613461E-02 (-0.6052771E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0381730 magnetization
Broyden mixing:
rms(total) = 0.11820E-01 rms(broyden)= 0.11811E-01
rms(prec ) = 0.23366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
2.6676 2.6676 0.9768 1.1471 1.1471 1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2935.73783883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31269846
PAW double counting = 5667.37602456 -5605.89480529
entropy T*S EENTRO = 0.02288790
eigenvalues EBANDS = -565.38861109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30069135 eV
energy without entropy = -90.32357925 energy(sigma->0) = -90.30832065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2898558E-02 (-0.1196468E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0374507 magnetization
Broyden mixing:
rms(total) = 0.79352E-02 rms(broyden)= 0.79346E-02
rms(prec ) = 0.15071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
3.6884 2.5192 2.0928 0.9292 1.0819 1.0819 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2936.91308387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30382363
PAW double counting = 5646.93337177 -5585.44777640
entropy T*S EENTRO = 0.02305795
eigenvalues EBANDS = -564.21193593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30358991 eV
energy without entropy = -90.32664786 energy(sigma->0) = -90.31127589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.3352739E-02 (-0.1469704E-03)
number of electron 49.9999973 magnetization
augmentation part 2.0358056 magnetization
Broyden mixing:
rms(total) = 0.54455E-02 rms(broyden)= 0.54424E-02
rms(prec ) = 0.88550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7632
4.5716 2.6113 2.3263 1.1422 1.1422 1.1153 0.9118 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.47091784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34185838
PAW double counting = 5660.87574919 -5599.39174626
entropy T*S EENTRO = 0.02314163
eigenvalues EBANDS = -562.69398068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30694265 eV
energy without entropy = -90.33008428 energy(sigma->0) = -90.31465652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2761305E-02 (-0.4880013E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0349079 magnetization
Broyden mixing:
rms(total) = 0.41058E-02 rms(broyden)= 0.41043E-02
rms(prec ) = 0.60086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
5.5323 2.7466 2.2904 1.6415 1.0897 1.0897 1.0855 1.0855 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.92625627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34913162
PAW double counting = 5663.01085267 -5601.52957675
entropy T*S EENTRO = 0.02304143
eigenvalues EBANDS = -562.24584959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30970395 eV
energy without entropy = -90.33274538 energy(sigma->0) = -90.31738443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1425518E-02 (-0.5615720E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0365001 magnetization
Broyden mixing:
rms(total) = 0.33089E-02 rms(broyden)= 0.33058E-02
rms(prec ) = 0.45689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
6.2302 3.1151 2.5206 1.8756 1.0253 1.0253 1.1400 1.1400 1.0530 0.9586
0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.83047699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33407567
PAW double counting = 5657.36930640 -5595.88373074
entropy T*S EENTRO = 0.02296791
eigenvalues EBANDS = -562.33222466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31112947 eV
energy without entropy = -90.33409738 energy(sigma->0) = -90.31878544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.7710709E-03 (-0.1644446E-04)
number of electron 49.9999973 magnetization
augmentation part 2.0368329 magnetization
Broyden mixing:
rms(total) = 0.22702E-02 rms(broyden)= 0.22695E-02
rms(prec ) = 0.29045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
6.5328 3.1546 2.5128 2.0028 1.0354 1.0354 1.1366 1.1366 1.1404 0.9093
0.9093 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.86112755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33241281
PAW double counting = 5658.74533214 -5597.25924138
entropy T*S EENTRO = 0.02301216
eigenvalues EBANDS = -562.30124166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31190054 eV
energy without entropy = -90.33491270 energy(sigma->0) = -90.31957126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1448236E-03 (-0.7403217E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0364842 magnetization
Broyden mixing:
rms(total) = 0.14561E-02 rms(broyden)= 0.14552E-02
rms(prec ) = 0.19111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
6.9071 3.4313 2.5645 2.1148 1.3966 1.0550 1.0550 1.0820 1.0820 0.9153
0.9153 0.8755 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.86540335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33284113
PAW double counting = 5659.53052121 -5598.04485614
entropy T*S EENTRO = 0.02301670
eigenvalues EBANDS = -562.29711785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31204536 eV
energy without entropy = -90.33506207 energy(sigma->0) = -90.31971760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.1805449E-03 (-0.2771121E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0362203 magnetization
Broyden mixing:
rms(total) = 0.48685E-03 rms(broyden)= 0.48607E-03
rms(prec ) = 0.72699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9156
7.3391 3.8981 2.6979 2.3692 1.6744 0.9279 0.9279 1.0456 1.0456 1.0691
1.0691 0.9179 0.9179 0.9193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.87227591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33342163
PAW double counting = 5660.27911395 -5598.79370967
entropy T*S EENTRO = 0.02299051
eigenvalues EBANDS = -562.29071937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31222591 eV
energy without entropy = -90.33521642 energy(sigma->0) = -90.31988941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1127870E-03 (-0.1465066E-05)
number of electron 49.9999973 magnetization
augmentation part 2.0361630 magnetization
Broyden mixing:
rms(total) = 0.29177E-03 rms(broyden)= 0.29159E-03
rms(prec ) = 0.40617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9379
7.6560 4.2753 2.6713 2.5220 1.8283 1.0798 1.0798 0.8925 0.8925 1.1406
1.1406 1.1651 0.8171 0.9538 0.9538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.85258127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33266131
PAW double counting = 5660.24061399 -5598.75516885
entropy T*S EENTRO = 0.02298417
eigenvalues EBANDS = -562.30980097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31233870 eV
energy without entropy = -90.33532287 energy(sigma->0) = -90.32000009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3058386E-04 (-0.6130106E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0361508 magnetization
Broyden mixing:
rms(total) = 0.33692E-03 rms(broyden)= 0.33681E-03
rms(prec ) = 0.43148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9428
7.7654 4.5648 2.5658 2.5658 1.8199 1.8199 0.9367 0.9367 1.0788 1.0788
1.1216 1.1216 0.9774 0.9774 0.8771 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.84590586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33252465
PAW double counting = 5660.24748024 -5598.76221062
entropy T*S EENTRO = 0.02298157
eigenvalues EBANDS = -562.31619220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31236928 eV
energy without entropy = -90.33535085 energy(sigma->0) = -90.32002980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1119565E-04 (-0.1831273E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0361708 magnetization
Broyden mixing:
rms(total) = 0.13004E-03 rms(broyden)= 0.12998E-03
rms(prec ) = 0.16839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
7.8966 4.7321 2.8922 2.3945 2.3945 1.8287 0.9221 0.9221 1.0785 1.0785
1.3340 1.1449 1.1449 0.9974 0.9298 0.9298 0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.84615722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33250817
PAW double counting = 5660.07516097 -5598.59001796
entropy T*S EENTRO = 0.02298814
eigenvalues EBANDS = -562.31581551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31238048 eV
energy without entropy = -90.33536861 energy(sigma->0) = -90.32004319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.4492736E-05 (-0.3962769E-06)
number of electron 49.9999973 magnetization
augmentation part 2.0361708 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 968.37380174
-Hartree energ DENC = -2938.85201741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33287792
PAW double counting = 5660.00680459 -5598.52180050
entropy T*S EENTRO = 0.02299448
eigenvalues EBANDS = -562.31019699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31238497 eV
energy without entropy = -90.33537945 energy(sigma->0) = -90.32004980
--------------------------------------------------------------------------------------------------------
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 -79.7216 2 -79.7265 3 -79.5771 4 -79.4762 5 -93.1545
6 -93.1867 7 -92.8801 8 -92.9291 9 -39.6858 10 -39.6232
11 -39.6693 12 -39.6962 13 -39.4236 14 -39.5185 15 -40.0258
16 -39.9362 17 -39.8119 18 -43.7538
E-fermi : -5.7494 XC(G=0): -2.6328 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1812 2.00000
2 -23.9327 2.00000
3 -23.6313 2.00000
4 -23.3162 2.00000
5 -14.0424 2.00000
6 -13.4256 2.00000
7 -12.4775 2.00000
8 -11.4369 2.00000
9 -10.5892 2.00000
10 -9.7870 2.00000
11 -9.6645 2.00000
12 -9.2521 2.00000
13 -8.8159 2.00000
14 -8.8014 2.00000
15 -8.4547 2.00000
16 -7.9615 2.00000
17 -7.9348 2.00000
18 -7.7453 2.00000
19 -7.1949 2.00000
20 -6.9438 2.00000
21 -6.6350 2.00000
22 -6.6001 2.00000
23 -6.3570 2.00015
24 -6.0614 2.04984
25 -5.8984 1.94922
26 -0.1224 0.00000
27 0.0706 0.00000
28 0.3916 0.00000
29 0.6315 0.00000
30 0.7755 0.00000
31 1.3372 0.00000
32 1.3791 0.00000
33 1.4963 0.00000
34 1.5274 0.00000
35 1.7739 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1817 2.00000
2 -23.9331 2.00000
3 -23.6318 2.00000
4 -23.3167 2.00000
5 -14.0426 2.00000
6 -13.4260 2.00000
7 -12.4781 2.00000
8 -11.4368 2.00000
9 -10.5899 2.00000
10 -9.7869 2.00000
11 -9.6637 2.00000
12 -9.2535 2.00000
13 -8.8162 2.00000
14 -8.8042 2.00000
15 -8.4547 2.00000
16 -7.9633 2.00000
17 -7.9336 2.00000
18 -7.7439 2.00000
19 -7.1965 2.00000
20 -6.9456 2.00000
21 -6.6364 2.00000
22 -6.6021 2.00000
23 -6.3581 2.00015
24 -6.0607 2.05018
25 -5.9019 1.95971
26 -0.0586 0.00000
27 0.2927 0.00000
28 0.3866 0.00000
29 0.5901 0.00000
30 0.8471 0.00000
31 0.9350 0.00000
32 1.2457 0.00000
33 1.4238 0.00000
34 1.5225 0.00000
35 1.6672 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1817 2.00000
2 -23.9332 2.00000
3 -23.6317 2.00000
4 -23.3167 2.00000
5 -14.0419 2.00000
6 -13.4261 2.00000
7 -12.4795 2.00000
8 -11.4377 2.00000
9 -10.5851 2.00000
10 -9.7850 2.00000
11 -9.6726 2.00000
12 -9.2519 2.00000
13 -8.8156 2.00000
14 -8.7990 2.00000
15 -8.4585 2.00000
16 -7.9698 2.00000
17 -7.9294 2.00000
18 -7.7468 2.00000
19 -7.1947 2.00000
20 -6.9415 2.00000
21 -6.6394 2.00000
22 -6.5975 2.00000
23 -6.3590 2.00014
24 -6.0611 2.04997
25 -5.8957 1.94076
26 -0.0718 0.00000
27 0.1233 0.00000
28 0.5477 0.00000
29 0.5839 0.00000
30 0.6664 0.00000
31 1.0248 0.00000
32 1.3305 0.00000
33 1.4207 0.00000
34 1.5182 0.00000
35 1.7253 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1817 2.00000
2 -23.9332 2.00000
3 -23.6319 2.00000
4 -23.3166 2.00000
5 -14.0426 2.00000
6 -13.4259 2.00000
7 -12.4779 2.00000
8 -11.4374 2.00000
9 -10.5895 2.00000
10 -9.7877 2.00000
11 -9.6649 2.00000
12 -9.2526 2.00000
13 -8.8163 2.00000
14 -8.8019 2.00000
15 -8.4555 2.00000
16 -7.9620 2.00000
17 -7.9354 2.00000
18 -7.7458 2.00000
19 -7.1950 2.00000
20 -6.9450 2.00000
21 -6.6356 2.00000
22 -6.6007 2.00000
23 -6.3582 2.00015
24 -6.0617 2.04968
25 -5.8993 1.95195
26 -0.1206 0.00000
27 0.1187 0.00000
28 0.5477 0.00000
29 0.6288 0.00000
30 0.7358 0.00000
31 1.0345 0.00000
32 1.3113 0.00000
33 1.4967 0.00000
34 1.6136 0.00000
35 1.6583 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1816 2.00000
2 -23.9332 2.00000
3 -23.6319 2.00000
4 -23.3166 2.00000
5 -14.0419 2.00000
6 -13.4261 2.00000
7 -12.4797 2.00000
8 -11.4369 2.00000
9 -10.5852 2.00000
10 -9.7844 2.00000
11 -9.6714 2.00000
12 -9.2529 2.00000
13 -8.8156 2.00000
14 -8.8012 2.00000
15 -8.4580 2.00000
16 -7.9711 2.00000
17 -7.9273 2.00000
18 -7.7449 2.00000
19 -7.1958 2.00000
20 -6.9425 2.00000
21 -6.6399 2.00000
22 -6.5986 2.00000
23 -6.3597 2.00014
24 -6.0596 2.05067
25 -5.8980 1.94790
26 0.0069 0.00000
27 0.3168 0.00000
28 0.4395 0.00000
29 0.6651 0.00000
30 0.7286 0.00000
31 0.9506 0.00000
32 1.2272 0.00000
33 1.2867 0.00000
34 1.4307 0.00000
35 1.4873 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1817 2.00000
2 -23.9331 2.00000
3 -23.6318 2.00000
4 -23.3166 2.00000
5 -14.0419 2.00000
6 -13.4261 2.00000
7 -12.4795 2.00000
8 -11.4375 2.00000
9 -10.5849 2.00000
10 -9.7852 2.00000
11 -9.6725 2.00000
12 -9.2519 2.00000
13 -8.8157 2.00000
14 -8.7990 2.00000
15 -8.4589 2.00000
16 -7.9697 2.00000
17 -7.9291 2.00000
18 -7.7467 2.00000
19 -7.1941 2.00000
20 -6.9417 2.00000
21 -6.6395 2.00000
22 -6.5973 2.00000
23 -6.3595 2.00014
24 -6.0608 2.05013
25 -5.8956 1.94042
26 -0.0665 0.00000
27 0.1344 0.00000
28 0.5551 0.00000
29 0.6996 0.00000
30 0.8288 0.00000
31 1.0270 0.00000
32 1.1310 0.00000
33 1.3067 0.00000
34 1.4460 0.00000
35 1.5329 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1816 2.00000
2 -23.9331 2.00000
3 -23.6319 2.00000
4 -23.3166 2.00000
5 -14.0426 2.00000
6 -13.4259 2.00000
7 -12.4782 2.00000
8 -11.4368 2.00000
9 -10.5895 2.00000
10 -9.7870 2.00000
11 -9.6638 2.00000
12 -9.2536 2.00000
13 -8.8162 2.00000
14 -8.8042 2.00000
15 -8.4549 2.00000
16 -7.9631 2.00000
17 -7.9335 2.00000
18 -7.7437 2.00000
19 -7.1957 2.00000
20 -6.9460 2.00000
21 -6.6365 2.00000
22 -6.6018 2.00000
23 -6.3586 2.00014
24 -6.0600 2.05049
25 -5.9019 1.95960
26 -0.0564 0.00000
27 0.2976 0.00000
28 0.4885 0.00000
29 0.6671 0.00000
30 0.8630 0.00000
31 0.9838 0.00000
32 1.1003 0.00000
33 1.3029 0.00000
34 1.5117 0.00000
35 1.5728 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1812 2.00000
2 -23.9328 2.00000
3 -23.6314 2.00000
4 -23.3162 2.00000
5 -14.0417 2.00000
6 -13.4259 2.00000
7 -12.4795 2.00000
8 -11.4365 2.00000
9 -10.5848 2.00000
10 -9.7844 2.00000
11 -9.6711 2.00000
12 -9.2526 2.00000
13 -8.8153 2.00000
14 -8.8009 2.00000
15 -8.4577 2.00000
16 -7.9707 2.00000
17 -7.9266 2.00000
18 -7.7443 2.00000
19 -7.1946 2.00000
20 -6.9420 2.00000
21 -6.6395 2.00000
22 -6.5977 2.00000
23 -6.3597 2.00014
24 -6.0584 2.05122
25 -5.8977 1.94713
26 0.0175 0.00000
27 0.2907 0.00000
28 0.4617 0.00000
29 0.7263 0.00000
30 0.9634 0.00000
31 1.0011 0.00000
32 1.1259 0.00000
33 1.2066 0.00000
34 1.3159 0.00000
35 1.5874 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
13.684 -16.767 -0.042 -0.026 0.007 0.053 0.033 -0.008
-16.767 20.575 0.054 0.033 -0.008 -0.068 -0.042 0.011
-0.042 0.054 -10.267 0.010 -0.051 12.686 -0.013 0.068
-0.026 0.033 0.010 -10.247 0.047 -0.013 12.659 -0.063
0.007 -0.008 -0.051 0.047 -10.354 0.068 -0.063 12.801
0.053 -0.068 12.686 -0.013 0.068 -15.593 0.017 -0.091
0.033 -0.042 -0.013 12.659 -0.063 0.017 -15.557 0.085
-0.008 0.011 0.068 -0.063 12.801 -0.091 0.085 -15.748
total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.149 0.089 -0.025 0.060 0.036 -0.010
0.570 0.140 0.138 0.084 -0.022 0.027 0.017 -0.005
0.149 0.138 2.288 -0.024 0.102 0.294 -0.014 0.070
0.089 0.084 -0.024 2.263 -0.091 -0.014 0.270 -0.065
-0.025 -0.022 0.102 -0.091 2.458 0.070 -0.065 0.413
0.060 0.027 0.294 -0.014 0.070 0.043 -0.004 0.020
0.036 0.017 -0.014 0.270 -0.065 -0.004 0.037 -0.018
-0.010 -0.005 0.070 -0.065 0.413 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 503.58715 1093.78478 -629.00022 -33.87767 -106.95801 -444.87827
Hartree 1204.22882 1489.78115 244.82572 -43.25388 -61.93252 -311.25730
E(xc) -204.06322 -203.24995 -204.39799 0.11427 -0.11296 -0.31168
Local -2292.06205 -3129.70619 -211.32319 85.04875 161.78308 743.88834
n-local 16.66211 15.76101 17.12924 0.76823 -1.53283 -0.22056
augment 7.50460 6.15707 7.96518 -0.63376 0.58449 0.51579
Kinetic 753.12292 716.74537 763.65161 -8.31898 8.48215 11.98494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4866096 -3.1937164 -3.6165948 -0.1530496 0.3134095 -0.2787469
in kB -5.5861668 -5.1169001 -5.7944261 -0.2452126 0.5021377 -0.4466019
external PRESSURE = -5.4991643 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
-----------------------------------------------------------------------------------------------
-.546E+02 0.185E+03 0.823E+02 0.573E+02 -.202E+03 -.929E+02 -.270E+01 0.173E+02 0.107E+02 -.166E-03 -.593E-04 0.266E-03
-.827E+02 -.698E+02 -.115E+02 0.715E+02 0.691E+02 0.278E+02 0.113E+02 0.535E+00 -.164E+02 -.374E-03 -.292E-03 0.839E-03
0.854E+02 0.682E+02 -.144E+03 -.868E+02 -.718E+02 0.156E+03 0.152E+01 0.339E+01 -.116E+02 0.958E-04 -.193E-03 0.251E-03
0.166E+03 -.972E+02 0.996E+02 -.199E+03 0.823E+02 -.114E+03 0.330E+02 0.150E+02 0.147E+02 0.361E-03 -.166E-03 0.519E-03
0.890E+02 0.158E+03 -.877E+01 -.912E+02 -.160E+03 0.846E+01 0.213E+01 0.237E+01 0.278E+00 -.548E-03 -.395E-05 0.497E-03
-.164E+03 0.619E+02 0.535E+02 0.168E+03 -.620E+02 -.546E+02 -.310E+01 0.333E+00 0.101E+01 -.212E-03 0.216E-02 0.436E-03
0.492E+02 -.786E+02 -.148E+03 -.496E+02 0.815E+02 0.150E+03 0.255E+00 -.297E+01 -.250E+01 0.260E-03 -.329E-03 0.334E-03
-.512E+02 -.146E+03 0.631E+02 0.514E+02 0.148E+03 -.639E+02 0.519E-02 -.259E+01 0.106E+01 -.203E-03 -.182E-02 0.798E-03
0.443E+01 0.409E+02 -.315E+02 -.423E+01 -.430E+02 0.335E+02 -.243E+00 0.231E+01 -.208E+01 -.318E-04 0.310E-05 0.271E-04
0.377E+02 0.238E+02 0.312E+02 -.397E+02 -.244E+02 -.333E+02 0.217E+01 0.525E+00 0.219E+01 0.297E-04 -.584E-05 0.654E-04
-.265E+02 0.106E+02 0.470E+02 0.275E+02 -.109E+02 -.499E+02 -.943E+00 0.177E+00 0.297E+01 -.178E-04 0.393E-04 0.218E-04
-.431E+02 0.156E+02 -.244E+02 0.453E+02 -.163E+02 0.264E+02 -.228E+01 0.607E+00 -.208E+01 -.526E-04 0.884E-04 0.133E-04
0.369E+02 -.784E+01 -.395E+02 -.394E+02 0.791E+01 0.415E+02 0.251E+01 -.143E-01 -.199E+01 0.269E-04 -.166E-04 0.299E-04
-.214E+02 -.296E+02 -.390E+02 0.238E+02 0.311E+02 0.402E+02 -.249E+01 -.154E+01 -.108E+01 0.107E-04 -.233E-04 0.146E-05
0.495E+01 -.384E+02 -.151E+02 -.676E+01 0.401E+02 0.169E+02 0.185E+01 -.145E+01 -.197E+01 0.192E-04 -.649E-04 0.251E-04
0.232E+01 -.178E+02 0.443E+02 -.329E+01 0.181E+02 -.474E+02 0.844E+00 -.341E+00 0.301E+01 -.168E-04 -.122E-04 0.140E-04
-.367E+02 -.248E+02 0.315E+01 0.394E+02 0.258E+02 -.285E+01 -.288E+01 -.106E+01 -.219E+00 -.594E-04 -.496E-04 0.285E-04
-.314E+02 -.806E+02 0.388E+02 0.361E+02 0.864E+02 -.416E+02 -.479E+01 -.598E+01 0.272E+01 0.208E-03 0.182E-03 -.291E-04
-----------------------------------------------------------------------------------------------
-.362E+02 -.266E+02 0.129E+01 0.355E-13 0.000E+00 -.355E-13 0.362E+02 0.265E+02 -.130E+01 -.670E-03 -.569E-03 0.414E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73263 2.39482 4.87155 0.008397 0.040574 0.090054
5.49175 4.97268 4.92773 0.097937 -0.116211 -0.151498
2.87290 3.63129 6.43260 0.089036 -0.191693 0.022498
2.03384 5.91945 5.21247 0.135146 0.100070 0.116324
3.27986 2.25736 5.64131 -0.083192 0.125276 -0.024906
5.99207 3.42438 4.65918 0.059787 0.174992 -0.128777
2.50208 5.21686 6.64595 -0.085332 -0.027828 -0.103835
5.58024 6.52702 4.38696 0.253207 -0.042951 0.239049
3.39374 1.14290 6.63744 -0.040292 0.151458 -0.121570
2.24432 1.98956 4.59498 0.092362 -0.066683 0.104430
6.45103 3.33375 3.23765 0.010176 -0.127619 0.139948
7.07438 3.12459 5.64607 -0.092987 -0.061809 -0.112628
1.34106 5.22887 7.57094 0.012457 0.057120 0.017942
3.69008 5.95708 7.16812 -0.090036 -0.099295 0.081350
4.64557 7.24549 5.30155 0.036216 0.276138 -0.138130
5.16555 6.67949 2.96766 -0.127243 -0.069540 -0.090170
6.98244 7.04854 4.50087 -0.163472 0.009727 0.077343
2.62732 6.63104 4.90755 -0.112169 -0.131726 -0.017424
-----------------------------------------------------------------------------------
total drift: -0.005441 -0.004158 -0.006286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3123849681 eV
energy without entropy= -90.3353794499 energy(sigma->0) = -90.32004980
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.236 2.970 0.005 4.211
3 1.232 2.984 0.004 4.220
4 1.247 2.936 0.011 4.194
5 0.669 0.947 0.305 1.921
6 0.671 0.953 0.303 1.927
7 0.673 0.957 0.296 1.927
8 0.688 0.979 0.204 1.871
9 0.150 0.001 0.000 0.151
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.71 1.13 26.01
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 163.243
User time (sec): 162.399
System time (sec): 0.844
Elapsed time (sec): 163.331
Maximum memory used (kb): 888360.
Average memory used (kb): N/A
Minor page faults: 155374
Major page faults: 0
Voluntary context switches: 3272