./iterations/neb0_image04_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 05:15:39
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 0.466 0.253 0.489- 6 1.63 5 1.64
2 0.543 0.499 0.416- 6 1.63 8 1.65
3 0.294 0.350 0.677- 5 1.64 7 1.64
4 0.286 0.589 0.565- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.63
7 0.254 0.507 0.705- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.562 0.662 0.399- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.340 0.105 0.651- 5 1.49
10 0.215 0.219 0.471- 5 1.49
11 0.648 0.291 0.316- 6 1.49
12 0.693 0.345 0.554- 6 1.49
13 0.111 0.517 0.743- 7 1.48
14 0.341 0.556 0.815- 7 1.49
15 0.433 0.733 0.420- 8 1.49
16 0.610 0.691 0.260- 8 1.50
17 0.662 0.712 0.500- 8 1.50
18 0.235 0.666 0.537- 4 0.97
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)
0.466045990 0.253073050 0.488536310
0.543028700 0.499345300 0.415565630
0.293930050 0.350219780 0.676543950
0.285782630 0.589157350 0.565495240
0.326325950 0.229618500 0.570527050
0.592461630 0.346244860 0.443104130
0.254302490 0.507157500 0.704758090
0.562428360 0.662295820 0.398723920
0.339815080 0.105357160 0.650907260
0.215384570 0.219061810 0.471434690
0.647906720 0.291104510 0.316425670
0.692501170 0.344861040 0.553923260
0.111330650 0.517153670 0.743039830
0.340642680 0.555797330 0.815361270
0.432561760 0.732754200 0.420317190
0.609505280 0.691372490 0.259749990
0.661583970 0.711887530 0.499573470
0.234548350 0.666055990 0.537071130
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)
0.46604599 0.25307305 0.48853631
0.54302870 0.49934530 0.41556563
0.29393005 0.35021978 0.67654395
0.28578263 0.58915735 0.56549524
0.32632595 0.22961850 0.57052705
0.59246163 0.34624486 0.44310413
0.25430249 0.50715750 0.70475809
0.56242836 0.66229582 0.39872392
0.33981508 0.10535716 0.65090726
0.21538457 0.21906181 0.47143469
0.64790672 0.29110451 0.31642567
0.69250117 0.34486104 0.55392326
0.11133065 0.51715367 0.74303983
0.34064268 0.55579733 0.81536127
0.43256176 0.73275420 0.42031719
0.60950528 0.69137249 0.25974999
0.66158397 0.71188753 0.49957347
0.23454835 0.66605599 0.53707113
position of ions in cartesian coordinates (Angst):
4.66045990 2.53073050 4.88536310
5.43028700 4.99345300 4.15565630
2.93930050 3.50219780 6.76543950
2.85782630 5.89157350 5.65495240
3.26325950 2.29618500 5.70527050
5.92461630 3.46244860 4.43104130
2.54302490 5.07157500 7.04758090
5.62428360 6.62295820 3.98723920
3.39815080 1.05357160 6.50907260
2.15384570 2.19061810 4.71434690
6.47906720 2.91104510 3.16425670
6.92501170 3.44861040 5.53923260
1.11330650 5.17153670 7.43039830
3.40642680 5.55797330 8.15361270
4.32561760 7.32754200 4.20317190
6.09505280 6.91372490 2.59749990
6.61583970 7.11887530 4.99573470
2.34548350 6.66055990 5.37071130
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3633728E+03 (-0.1435732E+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 = 938.69912111
-Hartree energ DENC = -2731.89686957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91315321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00254861
eigenvalues EBANDS = -276.07002104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.37275032 eV
energy without entropy = 363.37020171 energy(sigma->0) = 363.37190078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3621884E+03 (-0.3493119E+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 = 938.69912111
-Hartree energ DENC = -2731.89686957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91315321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00281255
eigenvalues EBANDS = -638.25867260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.18436270 eV
energy without entropy = 1.18155014 energy(sigma->0) = 1.18342518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9745310E+02 (-0.9716061E+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 = 938.69912111
-Hartree energ DENC = -2731.89686957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91315321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02296830
eigenvalues EBANDS = -735.73193075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.26873970 eV
energy without entropy = -96.29170800 energy(sigma->0) = -96.27639580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4011926E+01 (-0.4002388E+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 = 938.69912111
-Hartree energ DENC = -2731.89686957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91315321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02853332
eigenvalues EBANDS = -739.74942157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28066551 eV
energy without entropy = -100.30919882 energy(sigma->0) = -100.29017661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7484334E-01 (-0.7481491E-01)
number of electron 49.9999891 magnetization
augmentation part 2.6870881 magnetization
Broyden mixing:
rms(total) = 0.22363E+01 rms(broyden)= 0.22353E+01
rms(prec ) = 0.27500E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2731.89686957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91315321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02822757
eigenvalues EBANDS = -739.82395916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35550884 eV
energy without entropy = -100.38373641 energy(sigma->0) = -100.36491803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8713021E+01 (-0.3113941E+01)
number of electron 49.9999908 magnetization
augmentation part 2.1231552 magnetization
Broyden mixing:
rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01
rms(prec ) = 0.13026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2836.28977227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66185976
PAW double counting = 3118.62672312 -3057.06631721
entropy T*S EENTRO = 0.02614678
eigenvalues EBANDS = -631.93539988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64248739 eV
energy without entropy = -91.66863417 energy(sigma->0) = -91.65120298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8635763E+00 (-0.1789408E+00)
number of electron 49.9999910 magnetization
augmentation part 2.0387245 magnetization
Broyden mixing:
rms(total) = 0.48260E+00 rms(broyden)= 0.48254E+00
rms(prec ) = 0.59293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1318 1.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2863.48888067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77852447
PAW double counting = 4749.15973991 -4687.72458154
entropy T*S EENTRO = 0.02614942
eigenvalues EBANDS = -605.86413496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77891105 eV
energy without entropy = -90.80506048 energy(sigma->0) = -90.78762753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4097828E+00 (-0.5646315E-01)
number of electron 49.9999909 magnetization
augmentation part 2.0592305 magnetization
Broyden mixing:
rms(total) = 0.16483E+00 rms(broyden)= 0.16480E+00
rms(prec ) = 0.23198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4595
2.1778 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2879.80424153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07090824
PAW double counting = 5490.17865318 -5428.75883346
entropy T*S EENTRO = 0.02525912
eigenvalues EBANDS = -590.41514611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36912825 eV
energy without entropy = -90.39438736 energy(sigma->0) = -90.37754795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9488084E-01 (-0.1256615E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0631810 magnetization
Broyden mixing:
rms(total) = 0.47295E-01 rms(broyden)= 0.47249E-01
rms(prec ) = 0.96609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
2.2839 1.1438 1.1438 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2895.73267814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05676265
PAW double counting = 5784.81889729 -5723.45011946
entropy T*S EENTRO = 0.02672310
eigenvalues EBANDS = -575.32810515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27424740 eV
energy without entropy = -90.30097051 energy(sigma->0) = -90.28315510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9200175E-02 (-0.2991215E-02)
number of electron 49.9999908 magnetization
augmentation part 2.0564500 magnetization
Broyden mixing:
rms(total) = 0.32318E-01 rms(broyden)= 0.32309E-01
rms(prec ) = 0.67514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
2.2349 1.7306 1.0690 1.0690 0.8387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2901.65422908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31289944
PAW double counting = 5815.11399579 -5753.75633770
entropy T*S EENTRO = 0.02567416
eigenvalues EBANDS = -569.64132214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26504723 eV
energy without entropy = -90.29072139 energy(sigma->0) = -90.27360528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1885775E-02 (-0.1038897E-02)
number of electron 49.9999909 magnetization
augmentation part 2.0551644 magnetization
Broyden mixing:
rms(total) = 0.20324E-01 rms(broyden)= 0.20300E-01
rms(prec ) = 0.45781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4379
2.3995 2.3995 1.0569 1.0569 0.8571 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2905.88159382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41497556
PAW double counting = 5792.83129027 -5731.45244651
entropy T*S EENTRO = 0.02507632
eigenvalues EBANDS = -565.53850713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26693300 eV
energy without entropy = -90.29200933 energy(sigma->0) = -90.27529178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2594404E-02 (-0.2618177E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0551433 magnetization
Broyden mixing:
rms(total) = 0.11465E-01 rms(broyden)= 0.11436E-01
rms(prec ) = 0.27372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4648
2.6375 2.6375 1.1848 1.1848 0.9884 0.8101 0.8101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2908.93449748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49050120
PAW double counting = 5777.48070850 -5716.08819321
entropy T*S EENTRO = 0.02595640
eigenvalues EBANDS = -562.57827513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26952741 eV
energy without entropy = -90.29548381 energy(sigma->0) = -90.27817954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.4116484E-02 (-0.2431211E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0573230 magnetization
Broyden mixing:
rms(total) = 0.95965E-02 rms(broyden)= 0.95934E-02
rms(prec ) = 0.18287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
3.3171 2.3895 2.0978 1.1455 1.1455 0.9491 0.7981 0.7981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2910.28583442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48445904
PAW double counting = 5758.26193688 -5696.85204350
entropy T*S EENTRO = 0.02552757
eigenvalues EBANDS = -561.24196178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27364389 eV
energy without entropy = -90.29917146 energy(sigma->0) = -90.28215308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4221556E-02 (-0.1521333E-03)
number of electron 49.9999908 magnetization
augmentation part 2.0558537 magnetization
Broyden mixing:
rms(total) = 0.37669E-02 rms(broyden)= 0.37639E-02
rms(prec ) = 0.85415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6685
4.4601 2.6089 2.1703 1.1314 1.1314 0.9776 0.9776 0.7797 0.7797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.14099081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53190665
PAW double counting = 5766.27525478 -5704.86831157
entropy T*S EENTRO = 0.02563890
eigenvalues EBANDS = -559.43563570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27786545 eV
energy without entropy = -90.30350434 energy(sigma->0) = -90.28641175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2043495E-02 (-0.2616378E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0556368 magnetization
Broyden mixing:
rms(total) = 0.31071E-02 rms(broyden)= 0.31065E-02
rms(prec ) = 0.59960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7342
4.9147 2.5938 2.4899 1.2495 1.2495 1.1643 1.1643 0.9445 0.7860 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.36761337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52020879
PAW double counting = 5761.19626007 -5699.78824760
entropy T*S EENTRO = 0.02559001
eigenvalues EBANDS = -559.20037914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27990894 eV
energy without entropy = -90.30549895 energy(sigma->0) = -90.28843894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) :-0.2604295E-02 (-0.5053758E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0561168 magnetization
Broyden mixing:
rms(total) = 0.26725E-02 rms(broyden)= 0.26704E-02
rms(prec ) = 0.41111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7664
5.8431 2.7938 2.3369 1.7931 1.0962 1.0962 0.7912 0.7912 0.9167 0.9859
0.9859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.55098820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51662843
PAW double counting = 5762.07292667 -5700.66532651
entropy T*S EENTRO = 0.02566710
eigenvalues EBANDS = -559.01569302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28251324 eV
energy without entropy = -90.30818033 energy(sigma->0) = -90.29106894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4548014E-03 (-0.5818803E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0560809 magnetization
Broyden mixing:
rms(total) = 0.20373E-02 rms(broyden)= 0.20370E-02
rms(prec ) = 0.29902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
6.1072 2.8578 2.3645 1.9624 1.0755 1.0755 1.1356 1.1356 0.9272 0.9272
0.7889 0.7889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.50747849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51199502
PAW double counting = 5760.94936119 -5699.54193798
entropy T*S EENTRO = 0.02561002
eigenvalues EBANDS = -559.05479011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28296804 eV
energy without entropy = -90.30857806 energy(sigma->0) = -90.29150471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.5007122E-03 (-0.1388844E-04)
number of electron 49.9999908 magnetization
augmentation part 2.0559404 magnetization
Broyden mixing:
rms(total) = 0.10680E-02 rms(broyden)= 0.10662E-02
rms(prec ) = 0.16557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8490
6.8323 3.4728 2.5109 2.1017 1.0576 1.0576 1.2866 1.1405 1.1405 0.9296
0.9296 0.7886 0.7886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.52318497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51148161
PAW double counting = 5762.33350638 -5700.92608925
entropy T*S EENTRO = 0.02561765
eigenvalues EBANDS = -559.03907248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28346875 eV
energy without entropy = -90.30908641 energy(sigma->0) = -90.29200797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 591
total energy-change (2. order) :-0.2876817E-03 (-0.3237792E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0559522 magnetization
Broyden mixing:
rms(total) = 0.57481E-03 rms(broyden)= 0.57465E-03
rms(prec ) = 0.84772E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
7.2172 3.9363 2.5435 2.3968 1.6709 1.0287 1.0287 1.1349 1.1349 0.7886
0.7886 0.9696 0.9696 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.49204675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50973138
PAW double counting = 5762.49108231 -5701.08338065
entropy T*S EENTRO = 0.02561053
eigenvalues EBANDS = -559.06902555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28375643 eV
energy without entropy = -90.30936696 energy(sigma->0) = -90.29229328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1239787E-03 (-0.1758974E-05)
number of electron 49.9999908 magnetization
augmentation part 2.0559656 magnetization
Broyden mixing:
rms(total) = 0.27340E-03 rms(broyden)= 0.27295E-03
rms(prec ) = 0.42979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
7.3951 4.4031 2.5425 2.5425 1.7588 1.0330 1.0330 1.4279 1.1506 1.1506
0.7892 0.7892 1.0458 0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.48240083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50941625
PAW double counting = 5762.17926960 -5700.77133407
entropy T*S EENTRO = 0.02560169
eigenvalues EBANDS = -559.07870536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28388041 eV
energy without entropy = -90.30948211 energy(sigma->0) = -90.29241431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.6602209E-04 (-0.8430033E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0559204 magnetization
Broyden mixing:
rms(total) = 0.12940E-03 rms(broyden)= 0.12920E-03
rms(prec ) = 0.19673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9599
7.6752 4.7453 2.8515 2.5572 2.0475 1.6257 1.0428 1.0428 1.1469 1.1469
0.7890 0.7890 1.0190 1.0190 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.49028156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51011929
PAW double counting = 5762.17080257 -5700.76301798
entropy T*S EENTRO = 0.02560588
eigenvalues EBANDS = -559.07144694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28394643 eV
energy without entropy = -90.30955231 energy(sigma->0) = -90.29248173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1393342E-04 (-0.2760762E-06)
number of electron 49.9999908 magnetization
augmentation part 2.0559058 magnetization
Broyden mixing:
rms(total) = 0.14390E-03 rms(broyden)= 0.14383E-03
rms(prec ) = 0.18771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8809
7.6639 4.7927 2.8656 2.5225 1.9932 1.0461 1.0461 1.3621 0.7890 0.7890
1.1258 1.1258 1.0848 1.0848 0.9390 0.9390 0.8065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.49176389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51020293
PAW double counting = 5762.03924182 -5700.63145664
entropy T*S EENTRO = 0.02560767
eigenvalues EBANDS = -559.07006457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28396037 eV
energy without entropy = -90.30956803 energy(sigma->0) = -90.29249626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1289906E-05 (-0.5912399E-07)
number of electron 49.9999908 magnetization
augmentation part 2.0559058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 938.69912111
-Hartree energ DENC = -2912.48936234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51005909
PAW double counting = 5761.98278170 -5700.57495690
entropy T*S EENTRO = 0.02560629
eigenvalues EBANDS = -559.07236180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28396166 eV
energy without entropy = -90.30956795 energy(sigma->0) = -90.29249709
--------------------------------------------------------------------------------------------------------
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 -79.6714 2 -79.5516 3 -79.5507 4 -79.5694 5 -93.0500
6 -93.0548 7 -92.8971 8 -92.6492 9 -39.5961 10 -39.5750
11 -39.6127 12 -39.5895 13 -39.5134 14 -39.3977 15 -39.5430
16 -39.5589 17 -39.5822 18 -44.0183
E-fermi : -5.6828 XC(G=0): -2.6557 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1869 2.00000
2 -23.9403 2.00000
3 -23.5505 2.00000
4 -23.2635 2.00000
5 -14.0924 2.00000
6 -13.3976 2.00000
7 -12.5692 2.00000
8 -11.5192 2.00000
9 -10.4100 2.00000
10 -9.8470 2.00000
11 -9.3221 2.00000
12 -9.2827 2.00000
13 -8.7907 2.00000
14 -8.7098 2.00000
15 -8.3554 2.00000
16 -8.0555 2.00000
17 -7.8042 2.00000
18 -7.2506 2.00000
19 -7.1839 2.00000
20 -7.0681 2.00000
21 -6.7041 2.00000
22 -6.3385 2.00004
23 -6.1673 2.00325
24 -5.8852 2.05259
25 -5.8292 1.94096
26 -0.0640 0.00000
27 0.2008 0.00000
28 0.5137 0.00000
29 0.6675 0.00000
30 0.9575 0.00000
31 1.1818 0.00000
32 1.4035 0.00000
33 1.5239 0.00000
34 1.5905 0.00000
35 1.7978 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1875 2.00000
2 -23.9407 2.00000
3 -23.5508 2.00000
4 -23.2641 2.00000
5 -14.0926 2.00000
6 -13.3979 2.00000
7 -12.5695 2.00000
8 -11.5201 2.00000
9 -10.4087 2.00000
10 -9.8480 2.00000
11 -9.3253 2.00000
12 -9.2825 2.00000
13 -8.7903 2.00000
14 -8.7091 2.00000
15 -8.3557 2.00000
16 -8.0567 2.00000
17 -7.8049 2.00000
18 -7.2505 2.00000
19 -7.1844 2.00000
20 -7.0701 2.00000
21 -6.7049 2.00000
22 -6.3406 2.00003
23 -6.1685 2.00317
24 -5.8808 2.04810
25 -5.8354 1.95995
26 0.1268 0.00000
27 0.2604 0.00000
28 0.4923 0.00000
29 0.5801 0.00000
30 0.8991 0.00000
31 1.0276 0.00000
32 1.3338 0.00000
33 1.4194 0.00000
34 1.6058 0.00000
35 1.7172 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1873 2.00000
2 -23.9406 2.00000
3 -23.5509 2.00000
4 -23.2642 2.00000
5 -14.0921 2.00000
6 -13.3979 2.00000
7 -12.5711 2.00000
8 -11.5200 2.00000
9 -10.4052 2.00000
10 -9.8497 2.00000
11 -9.3254 2.00000
12 -9.2863 2.00000
13 -8.7906 2.00000
14 -8.7041 2.00000
15 -8.3571 2.00000
16 -8.0576 2.00000
17 -7.8086 2.00000
18 -7.2484 2.00000
19 -7.1846 2.00000
20 -7.0699 2.00000
21 -6.7042 2.00000
22 -6.3343 2.00004
23 -6.1726 2.00290
24 -5.8863 2.05370
25 -5.8261 1.93097
26 0.0022 0.00000
27 0.2701 0.00000
28 0.4976 0.00000
29 0.6945 0.00000
30 0.9032 0.00000
31 1.0567 0.00000
32 1.1616 0.00000
33 1.5611 0.00000
34 1.7027 0.00000
35 1.7794 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1875 2.00000
2 -23.9406 2.00000
3 -23.5509 2.00000
4 -23.2641 2.00000
5 -14.0926 2.00000
6 -13.3979 2.00000
7 -12.5696 2.00000
8 -11.5199 2.00000
9 -10.4099 2.00000
10 -9.8476 2.00000
11 -9.3224 2.00000
12 -9.2835 2.00000
13 -8.7908 2.00000
14 -8.7103 2.00000
15 -8.3555 2.00000
16 -8.0571 2.00000
17 -7.8045 2.00000
18 -7.2509 2.00000
19 -7.1847 2.00000
20 -7.0692 2.00000
21 -6.7049 2.00000
22 -6.3388 2.00004
23 -6.1684 2.00318
24 -5.8852 2.05265
25 -5.8308 1.94607
26 -0.0063 0.00000
27 0.2244 0.00000
28 0.5727 0.00000
29 0.7099 0.00000
30 0.7377 0.00000
31 1.2537 0.00000
32 1.3372 0.00000
33 1.4564 0.00000
34 1.5970 0.00000
35 1.6879 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1873 2.00000
2 -23.9407 2.00000
3 -23.5509 2.00000
4 -23.2642 2.00000
5 -14.0921 2.00000
6 -13.3979 2.00000
7 -12.5710 2.00000
8 -11.5201 2.00000
9 -10.4035 2.00000
10 -9.8503 2.00000
11 -9.3281 2.00000
12 -9.2857 2.00000
13 -8.7897 2.00000
14 -8.7025 2.00000
15 -8.3570 2.00000
16 -8.0583 2.00000
17 -7.8088 2.00000
18 -7.2477 2.00000
19 -7.1845 2.00000
20 -7.0711 2.00000
21 -6.7042 2.00000
22 -6.3359 2.00004
23 -6.1729 2.00288
24 -5.8813 2.04863
25 -5.8313 1.94747
26 0.1872 0.00000
27 0.3230 0.00000
28 0.5201 0.00000
29 0.6007 0.00000
30 0.8314 0.00000
31 1.0398 0.00000
32 1.2051 0.00000
33 1.3928 0.00000
34 1.4490 0.00000
35 1.6921 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1873 2.00000
2 -23.9407 2.00000
3 -23.5508 2.00000
4 -23.2643 2.00000
5 -14.0921 2.00000
6 -13.3978 2.00000
7 -12.5710 2.00000
8 -11.5199 2.00000
9 -10.4048 2.00000
10 -9.8499 2.00000
11 -9.3253 2.00000
12 -9.2867 2.00000
13 -8.7902 2.00000
14 -8.7039 2.00000
15 -8.3567 2.00000
16 -8.0587 2.00000
17 -7.8084 2.00000
18 -7.2479 2.00000
19 -7.1844 2.00000
20 -7.0701 2.00000
21 -6.7040 2.00000
22 -6.3339 2.00004
23 -6.1731 2.00287
24 -5.8858 2.05322
25 -5.8272 1.93441
26 0.0236 0.00000
27 0.3077 0.00000
28 0.5499 0.00000
29 0.7020 0.00000
30 0.8892 0.00000
31 0.9917 0.00000
32 1.3057 0.00000
33 1.4588 0.00000
34 1.5319 0.00000
35 1.6306 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1875 2.00000
2 -23.9408 2.00000
3 -23.5506 2.00000
4 -23.2642 2.00000
5 -14.0926 2.00000
6 -13.3979 2.00000
7 -12.5696 2.00000
8 -11.5201 2.00000
9 -10.4083 2.00000
10 -9.8482 2.00000
11 -9.3253 2.00000
12 -9.2828 2.00000
13 -8.7899 2.00000
14 -8.7088 2.00000
15 -8.3555 2.00000
16 -8.0577 2.00000
17 -7.8048 2.00000
18 -7.2497 2.00000
19 -7.1845 2.00000
20 -7.0705 2.00000
21 -6.7047 2.00000
22 -6.3402 2.00003
23 -6.1687 2.00316
24 -5.8800 2.04721
25 -5.8365 1.96286
26 0.1212 0.00000
27 0.2975 0.00000
28 0.5619 0.00000
29 0.6993 0.00000
30 0.9100 0.00000
31 0.9855 0.00000
32 1.2409 0.00000
33 1.3679 0.00000
34 1.5144 0.00000
35 1.6344 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1869 2.00000
2 -23.9403 2.00000
3 -23.5504 2.00000
4 -23.2638 2.00000
5 -14.0920 2.00000
6 -13.3976 2.00000
7 -12.5708 2.00000
8 -11.5197 2.00000
9 -10.4030 2.00000
10 -9.8502 2.00000
11 -9.3277 2.00000
12 -9.2857 2.00000
13 -8.7889 2.00000
14 -8.7022 2.00000
15 -8.3563 2.00000
16 -8.0589 2.00000
17 -7.8083 2.00000
18 -7.2465 2.00000
19 -7.1835 2.00000
20 -7.0708 2.00000
21 -6.7033 2.00000
22 -6.3348 2.00004
23 -6.1730 2.00287
24 -5.8802 2.04744
25 -5.8318 1.94915
26 0.1735 0.00000
27 0.3532 0.00000
28 0.5781 0.00000
29 0.6291 0.00000
30 0.8985 0.00000
31 1.1000 0.00000
32 1.1888 0.00000
33 1.3395 0.00000
34 1.4859 0.00000
35 1.6196 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.034 -0.017 0.006 0.043 0.022 -0.008
-16.760 20.565 0.043 0.022 -0.008 -0.054 -0.028 0.010
-0.034 0.043 -10.249 0.020 -0.051 12.659 -0.027 0.069
-0.017 0.022 0.020 -10.244 0.060 -0.027 12.653 -0.080
0.006 -0.008 -0.051 0.060 -10.337 0.069 -0.080 12.777
0.043 -0.054 12.659 -0.027 0.069 -15.556 0.037 -0.092
0.022 -0.028 -0.027 12.653 -0.080 0.037 -15.547 0.108
-0.008 0.010 0.069 -0.080 12.777 -0.092 0.108 -15.715
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.119 0.061 -0.021 0.048 0.025 -0.008
0.582 0.141 0.109 0.056 -0.020 0.021 0.011 -0.004
0.119 0.109 2.287 -0.044 0.106 0.289 -0.028 0.071
0.061 0.056 -0.044 2.287 -0.119 -0.028 0.284 -0.082
-0.021 -0.020 0.106 -0.119 2.469 0.071 -0.082 0.410
0.048 0.021 0.289 -0.028 0.071 0.041 -0.008 0.020
0.025 0.011 -0.028 0.284 -0.082 -0.008 0.041 -0.023
-0.008 -0.004 0.071 -0.082 0.410 0.020 -0.023 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 158.62857 1058.67313 -278.60469 -35.87404 -153.44929 -622.34179
Hartree 909.02084 1459.41430 544.05058 -16.59627 -91.28091 -453.21254
E(xc) -204.40356 -203.46424 -204.55459 -0.10055 -0.20886 -0.34409
Local -1654.94398 -3062.72041 -858.64516 43.27968 234.76354 1065.21348
n-local 15.56741 15.40502 16.78099 -0.58318 -0.17074 0.36893
augment 7.89339 6.24824 8.03480 0.68646 0.53062 0.26815
Kinetic 758.37521 715.90853 762.38216 9.43382 9.53035 9.54125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3290719 -3.0023709 -3.0228542 0.2459240 -0.2852897 -0.5066086
in kB -3.7315861 -4.8103306 -4.8431485 0.3940139 -0.4570847 -0.8116768
external PRESSURE = -4.4616884 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
-----------------------------------------------------------------------------------------------
-.482E+02 0.170E+03 0.626E+02 0.507E+02 -.184E+03 -.698E+02 -.249E+01 0.138E+02 0.713E+01 0.241E-03 -.709E-03 -.258E-03
-.523E+02 -.564E+02 0.913E+02 0.382E+02 0.551E+02 -.935E+02 0.142E+02 0.146E+01 0.220E+01 -.163E-03 0.898E-04 -.425E-04
0.699E+02 0.823E+02 -.163E+03 -.684E+02 -.894E+02 0.179E+03 -.149E+01 0.708E+01 -.155E+02 -.336E-03 0.934E-05 0.510E-03
0.551E+02 -.127E+03 0.515E+02 -.269E+02 0.111E+03 -.675E+02 -.282E+02 0.163E+02 0.159E+02 0.171E-03 0.236E-03 0.205E-03
0.915E+02 0.152E+03 0.382E+01 -.939E+02 -.155E+03 -.399E+01 0.228E+01 0.272E+01 0.240E+00 -.198E-03 -.466E-05 0.329E-03
-.162E+03 0.668E+02 0.411E+02 0.166E+03 -.674E+02 -.414E+02 -.348E+01 0.760E+00 0.267E+00 0.122E-03 0.297E-03 -.188E-03
0.820E+02 -.697E+02 -.153E+03 -.835E+02 0.720E+02 0.155E+03 0.156E+01 -.243E+01 -.232E+01 -.827E-05 -.230E-03 0.403E-04
-.531E+02 -.145E+03 0.479E+02 0.536E+02 0.148E+03 -.484E+02 -.580E+00 -.379E+01 0.568E+00 -.135E-03 -.195E-03 0.607E-04
0.382E+01 0.446E+02 -.251E+02 -.351E+01 -.472E+02 0.268E+02 -.291E+00 0.265E+01 -.174E+01 -.259E-04 -.127E-03 0.451E-04
0.412E+02 0.197E+02 0.302E+02 -.435E+02 -.199E+02 -.322E+02 0.233E+01 0.213E+00 0.209E+01 -.875E-04 -.533E-04 -.373E-04
-.288E+02 0.221E+02 0.409E+02 0.300E+02 -.233E+02 -.436E+02 -.117E+01 0.116E+01 0.271E+01 0.600E-04 -.935E-04 -.522E-04
-.436E+02 0.791E+01 -.280E+02 0.457E+02 -.793E+01 0.303E+02 -.208E+01 0.362E-01 -.233E+01 0.975E-04 -.270E-04 0.198E-04
0.458E+02 -.889E+01 -.241E+02 -.490E+02 0.909E+01 0.249E+02 0.305E+01 -.198E+00 -.839E+00 -.294E-04 -.186E-04 0.198E-04
-.154E+02 -.208E+02 -.456E+02 0.173E+02 0.218E+02 0.480E+02 -.185E+01 -.104E+01 -.238E+01 -.470E-05 0.298E-04 0.210E-04
0.176E+02 -.360E+02 0.102E+02 -.202E+02 0.374E+02 -.978E+01 0.269E+01 -.143E+01 -.484E+00 -.180E-04 0.969E-04 0.246E-04
-.167E+02 -.194E+02 0.388E+02 0.178E+02 0.200E+02 -.416E+02 -.943E+00 -.599E+00 0.286E+01 0.306E-05 0.732E-04 -.281E-04
-.316E+02 -.256E+02 -.194E+02 0.336E+02 0.266E+02 0.214E+02 -.200E+01 -.102E+01 -.207E+01 -.338E-04 0.525E-04 0.279E-06
0.594E+02 -.856E+02 0.310E+02 -.638E+02 0.923E+02 -.337E+02 0.430E+01 -.670E+01 0.269E+01 0.247E-04 0.657E-04 0.325E-04
-----------------------------------------------------------------------------------------------
0.142E+02 -.290E+02 -.900E+01 0.284E-13 -.114E-12 -.142E-13 -.142E+02 0.290E+02 0.901E+01 -.320E-03 -.509E-03 0.702E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66046 2.53073 4.88536 -0.025368 -0.070374 -0.031345
5.43029 4.99345 4.15566 0.060325 0.149401 -0.055520
2.93930 3.50220 6.76544 0.027436 0.048435 0.048247
2.85783 5.89157 5.65495 -0.019532 0.040976 -0.079058
3.26326 2.29619 5.70527 -0.127400 0.032981 0.069222
5.92462 3.46245 4.43104 0.044293 0.127084 0.008517
2.54302 5.07157 7.04758 0.032727 -0.142708 0.092979
5.62428 6.62296 3.98724 -0.076251 -0.028619 0.041765
3.39815 1.05357 6.50907 0.020582 -0.043449 -0.030059
2.15385 2.19062 4.71435 0.023569 -0.009831 -0.008691
6.47907 2.91105 3.16426 -0.000906 -0.060268 0.041957
6.92501 3.44861 5.53923 0.031614 0.016496 -0.052556
1.11331 5.17154 7.43040 -0.153467 0.002387 -0.012615
3.40643 5.55797 8.15361 0.058015 -0.011963 0.019523
4.32562 7.32754 4.20317 0.146317 -0.028889 -0.096757
6.09505 6.91372 2.59750 0.065623 -0.007980 0.062071
6.61584 7.11888 4.99573 -0.016609 -0.020494 -0.096684
2.34548 6.66056 5.37071 -0.090967 0.006814 0.079003
-----------------------------------------------------------------------------------
total drift: 0.010376 -0.001048 0.015935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2839616570 eV
energy without entropy= -90.3095679458 energy(sigma->0) = -90.29249709
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.005 4.221
2 1.231 2.981 0.004 4.216
3 1.234 2.980 0.005 4.218
4 1.242 2.960 0.010 4.212
5 0.670 0.957 0.312 1.939
6 0.669 0.960 0.315 1.944
7 0.673 0.965 0.305 1.943
8 0.685 0.971 0.202 1.858
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.08
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.638
User time (sec): 162.690
System time (sec): 0.948
Elapsed time (sec): 163.973
Maximum memory used (kb): 890432.
Average memory used (kb): N/A
Minor page faults: 171419
Major page faults: 0
Voluntary context switches: 4854