iterations/neb0_image04_iter292_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 10:07:56
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 0.470 0.261 0.491- 6 1.63 5 1.65
2 0.565 0.505 0.441- 6 1.64 8 1.65
3 0.281 0.354 0.666- 5 1.64 7 1.64
4 0.201 0.575 0.549- 18 0.97 7 1.65
5 0.326 0.232 0.566- 9 1.50 10 1.51 3 1.64 1 1.65
6 0.603 0.346 0.451- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.232 0.508 0.696- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.591 0.664 0.406- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.344 0.111 0.652- 5 1.50
10 0.224 0.209 0.457- 5 1.51
11 0.651 0.297 0.319- 6 1.49
12 0.706 0.327 0.557- 6 1.49
13 0.109 0.500 0.781- 7 1.49
14 0.343 0.578 0.768- 7 1.49
15 0.473 0.743 0.455- 8 1.50
16 0.604 0.683 0.258- 8 1.49
17 0.715 0.711 0.475- 8 1.49
18 0.173 0.668 0.542- 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)
0.469739850 0.260758690 0.490543450
0.565179980 0.505311740 0.440522210
0.280663020 0.353759690 0.666265980
0.200991660 0.574948690 0.548783310
0.326332130 0.232237900 0.566201690
0.603030740 0.346219790 0.450841180
0.231565110 0.507805050 0.696445660
0.590797600 0.664191090 0.406001200
0.344231600 0.110880230 0.652274350
0.224355630 0.209334560 0.457377220
0.651099280 0.296983600 0.319154060
0.705701450 0.327172310 0.557095160
0.108806620 0.500327350 0.781025650
0.342535660 0.577809740 0.768021050
0.473435790 0.743152300 0.455399620
0.603798050 0.683219680 0.258317620
0.715102040 0.710876130 0.474688330
0.172719700 0.667529220 0.542100620
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)
0.46973985 0.26075869 0.49054345
0.56517998 0.50531174 0.44052221
0.28066302 0.35375969 0.66626598
0.20099166 0.57494869 0.54878331
0.32633213 0.23223790 0.56620169
0.60303074 0.34621979 0.45084118
0.23156511 0.50780505 0.69644566
0.59079760 0.66419109 0.40600120
0.34423160 0.11088023 0.65227435
0.22435563 0.20933456 0.45737722
0.65109928 0.29698360 0.31915406
0.70570145 0.32717231 0.55709516
0.10880662 0.50032735 0.78102565
0.34253566 0.57780974 0.76802105
0.47343579 0.74315230 0.45539962
0.60379805 0.68321968 0.25831762
0.71510204 0.71087613 0.47468833
0.17271970 0.66752922 0.54210062
position of ions in cartesian coordinates (Angst):
4.69739850 2.60758690 4.90543450
5.65179980 5.05311740 4.40522210
2.80663020 3.53759690 6.66265980
2.00991660 5.74948690 5.48783310
3.26332130 2.32237900 5.66201690
6.03030740 3.46219790 4.50841180
2.31565110 5.07805050 6.96445660
5.90797600 6.64191090 4.06001200
3.44231600 1.10880230 6.52274350
2.24355630 2.09334560 4.57377220
6.51099280 2.96983600 3.19154060
7.05701450 3.27172310 5.57095160
1.08806620 5.00327350 7.81025650
3.42535660 5.77809740 7.68021050
4.73435790 7.43152300 4.55399620
6.03798050 6.83219680 2.58317620
7.15102040 7.10876130 4.74688330
1.72719700 6.67529220 5.42100620
--------------------------------------------------------------------------------------------------------
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 1342
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) : 0.3648005E+03 (-0.1430045E+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 = 842.76911204
-Hartree energ DENC = -2637.99067899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69703942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00192850
eigenvalues EBANDS = -272.40172233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.80049663 eV
energy without entropy = 364.79856814 energy(sigma->0) = 364.79985380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3646448E+03 (-0.3539781E+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 = 842.76911204
-Hartree energ DENC = -2637.99067899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69703942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00374568
eigenvalues EBANDS = -637.04836894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.15566721 eV
energy without entropy = 0.15192153 energy(sigma->0) = 0.15441865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9612907E+02 (-0.9583298E+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 = 842.76911204
-Hartree energ DENC = -2637.99067899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69703942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02195425
eigenvalues EBANDS = -733.19564703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.97340231 eV
energy without entropy = -95.99535657 energy(sigma->0) = -95.98072040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4321771E+01 (-0.4314075E+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 = 842.76911204
-Hartree energ DENC = -2637.99067899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69703942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02836337
eigenvalues EBANDS = -737.52382706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29517322 eV
energy without entropy = -100.32353659 energy(sigma->0) = -100.30462768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8541527E-01 (-0.8538937E-01)
number of electron 50.0000078 magnetization
augmentation part 2.6870056 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27399E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2637.99067899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69703942
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02804463
eigenvalues EBANDS = -737.60892359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38058849 eV
energy without entropy = -100.40863312 energy(sigma->0) = -100.38993670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8717337E+01 (-0.3154899E+01)
number of electron 50.0000066 magnetization
augmentation part 2.1223036 magnetization
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.13033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1621
1.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2742.28243085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.47638607
PAW double counting = 3102.47934359 -3040.90859453
entropy T*S EENTRO = 0.02596098
eigenvalues EBANDS = -629.85818049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66325199 eV
energy without entropy = -91.68921297 energy(sigma->0) = -91.67190565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8280800E+00 (-0.1820040E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0361632 magnetization
Broyden mixing:
rms(total) = 0.48461E+00 rms(broyden)= 0.48451E+00
rms(prec ) = 0.59533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
1.1276 1.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2768.56245333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.55853522
PAW double counting = 4710.96062231 -4649.50703068
entropy T*S EENTRO = 0.02535767
eigenvalues EBANDS = -604.71446639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83517196 eV
energy without entropy = -90.86052963 energy(sigma->0) = -90.84362451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4076115E+00 (-0.5348384E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0560808 magnetization
Broyden mixing:
rms(total) = 0.17866E+00 rms(broyden)= 0.17864E+00
rms(prec ) = 0.24384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
2.1557 1.0773 1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2783.99235023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.81092032
PAW double counting = 5407.70334621 -5346.25564644
entropy T*S EENTRO = 0.02469454
eigenvalues EBANDS = -590.12278805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42756042 eV
energy without entropy = -90.45225496 energy(sigma->0) = -90.43579193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9413234E-01 (-0.1714745E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0637274 magnetization
Broyden mixing:
rms(total) = 0.52367E-01 rms(broyden)= 0.52332E-01
rms(prec ) = 0.10052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
2.2524 1.1534 1.1534 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2799.36003243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80497536
PAW double counting = 5731.07837131 -5669.68299197
entropy T*S EENTRO = 0.02567395
eigenvalues EBANDS = -575.60368753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33342808 eV
energy without entropy = -90.35910203 energy(sigma->0) = -90.34198607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1057546E-01 (-0.3679979E-02)
number of electron 50.0000066 magnetization
augmentation part 2.0542954 magnetization
Broyden mixing:
rms(total) = 0.33169E-01 rms(broyden)= 0.33158E-01
rms(prec ) = 0.66802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3990
2.1210 1.9064 1.0646 1.0646 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2805.81928278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09465365
PAW double counting = 5759.50736187 -5698.12950116
entropy T*S EENTRO = 0.02513164
eigenvalues EBANDS = -569.40547908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32285263 eV
energy without entropy = -90.34798427 energy(sigma->0) = -90.33122984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1952549E-02 (-0.6857115E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0523739 magnetization
Broyden mixing:
rms(total) = 0.17413E-01 rms(broyden)= 0.17403E-01
rms(prec ) = 0.42967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.3780 2.3780 0.9174 0.9174 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2809.57588610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18459985
PAW double counting = 5728.32884985 -5666.92823502
entropy T*S EENTRO = 0.02476579
eigenvalues EBANDS = -565.76316278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32480518 eV
energy without entropy = -90.34957097 energy(sigma->0) = -90.33306044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3069506E-02 (-0.3185168E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0539583 magnetization
Broyden mixing:
rms(total) = 0.11692E-01 rms(broyden)= 0.11672E-01
rms(prec ) = 0.26806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
2.5179 2.5179 1.1688 1.1688 1.0463 0.8353 0.8353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2812.73405880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26182104
PAW double counting = 5702.24049730 -5640.82068109
entropy T*S EENTRO = 0.02533772
eigenvalues EBANDS = -562.70505408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32787468 eV
energy without entropy = -90.35321240 energy(sigma->0) = -90.33632059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3359473E-02 (-0.1493463E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0552141 magnetization
Broyden mixing:
rms(total) = 0.11074E-01 rms(broyden)= 0.11059E-01
rms(prec ) = 0.20442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
3.0437 2.4454 1.4272 1.1332 1.1332 1.0632 0.7650 0.7650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2814.01116369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27132236
PAW double counting = 5688.57772615 -5627.14772385
entropy T*S EENTRO = 0.02478397
eigenvalues EBANDS = -561.45044231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33123415 eV
energy without entropy = -90.35601812 energy(sigma->0) = -90.33949548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3011816E-02 (-0.1543007E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0537881 magnetization
Broyden mixing:
rms(total) = 0.49587E-02 rms(broyden)= 0.49436E-02
rms(prec ) = 0.10745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5728
4.0059 2.5260 2.0060 1.1139 1.1139 0.9693 0.9693 0.7253 0.7253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2815.43929720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29854690
PAW double counting = 5692.62044601 -5631.19096931
entropy T*S EENTRO = 0.02512476
eigenvalues EBANDS = -560.05236036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33424597 eV
energy without entropy = -90.35937073 energy(sigma->0) = -90.34262089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2178594E-02 (-0.4593274E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0535000 magnetization
Broyden mixing:
rms(total) = 0.39883E-02 rms(broyden)= 0.39876E-02
rms(prec ) = 0.72910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6694
4.7892 2.5303 2.3713 1.0859 1.0859 1.1758 1.1758 1.0107 0.7346 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2815.99191065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29934400
PAW double counting = 5691.95517365 -5630.52379022
entropy T*S EENTRO = 0.02501072
eigenvalues EBANDS = -559.50451530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33642456 eV
energy without entropy = -90.36143529 energy(sigma->0) = -90.34476147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.2390897E-02 (-0.5888824E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0537145 magnetization
Broyden mixing:
rms(total) = 0.28335E-02 rms(broyden)= 0.28312E-02
rms(prec ) = 0.45791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7442
5.7951 2.7444 2.2165 1.7478 1.0246 1.0246 1.0980 1.0980 0.9676 0.7351
0.7351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2816.28033374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29853281
PAW double counting = 5693.10039561 -5631.66989476
entropy T*S EENTRO = 0.02501874
eigenvalues EBANDS = -559.21679735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33881546 eV
energy without entropy = -90.36383420 energy(sigma->0) = -90.34715504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9601008E-03 (-0.1058271E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0538298 magnetization
Broyden mixing:
rms(total) = 0.17807E-02 rms(broyden)= 0.17788E-02
rms(prec ) = 0.28521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
6.0698 2.9709 2.3915 1.9087 1.0290 1.0290 1.1523 1.1523 1.0523 0.9390
0.7338 0.7338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2816.21154606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28995212
PAW double counting = 5691.08391501 -5629.65260743
entropy T*S EENTRO = 0.02495439
eigenvalues EBANDS = -559.27870682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33977556 eV
energy without entropy = -90.36472995 energy(sigma->0) = -90.34809369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) :-0.6183995E-03 (-0.1351854E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0539438 magnetization
Broyden mixing:
rms(total) = 0.94464E-03 rms(broyden)= 0.94261E-03
rms(prec ) = 0.14627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8428
6.7497 3.3350 2.5073 2.0344 1.6196 1.0362 1.0362 1.1318 1.1318 0.9568
0.9568 0.7304 0.7304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2816.24789659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28950636
PAW double counting = 5692.03789137 -5630.60642685
entropy T*S EENTRO = 0.02499078
eigenvalues EBANDS = -559.24272225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34039396 eV
energy without entropy = -90.36538474 energy(sigma->0) = -90.34872422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.2935640E-03 (-0.2910153E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0538446 magnetization
Broyden mixing:
rms(total) = 0.38654E-03 rms(broyden)= 0.38609E-03
rms(prec ) = 0.62137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
7.2410 3.9406 2.5884 2.3347 1.6062 1.0369 1.0369 1.1439 1.1439 1.1723
0.9571 0.9571 0.7312 0.7312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2816.24546797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28959457
PAW double counting = 5692.22477666 -5630.79370856
entropy T*S EENTRO = 0.02499412
eigenvalues EBANDS = -559.24513957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34068753 eV
energy without entropy = -90.36568165 energy(sigma->0) = -90.34901890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.1051535E-03 (-0.1397627E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0538180 magnetization
Broyden mixing:
rms(total) = 0.26216E-03 rms(broyden)= 0.26192E-03
rms(prec ) = 0.39632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
7.5360 4.3437 2.6289 2.3037 1.7911 1.7911 1.0337 1.0337 1.1352 1.1352
0.7324 0.7324 0.9800 0.9800 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2816.24157593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28942911
PAW double counting = 5692.26231503 -5630.83119330
entropy T*S EENTRO = 0.02499295
eigenvalues EBANDS = -559.24902377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34079268 eV
energy without entropy = -90.36578563 energy(sigma->0) = -90.34912366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4283265E-04 (-0.5700657E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0537985 magnetization
Broyden mixing:
rms(total) = 0.12996E-03 rms(broyden)= 0.12987E-03
rms(prec ) = 0.19926E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9693
7.7377 4.7330 2.7484 2.5781 2.1455 1.4175 1.4175 1.0367 1.0367 1.1485
1.1485 0.9690 0.9690 0.9605 0.7311 0.7311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2816.24280616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28968159
PAW double counting = 5692.52172640 -5631.09069779
entropy T*S EENTRO = 0.02499228
eigenvalues EBANDS = -559.24799506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34083551 eV
energy without entropy = -90.36582779 energy(sigma->0) = -90.34916627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.1139620E-04 (-0.2885872E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0537840 magnetization
Broyden mixing:
rms(total) = 0.20110E-03 rms(broyden)= 0.20105E-03
rms(prec ) = 0.25177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9713
7.7684 4.9681 3.1100 2.5244 2.1440 1.6850 1.6850 1.0286 1.0286 1.1359
1.1359 0.7318 0.7318 0.9812 0.9812 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2816.24087561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28966699
PAW double counting = 5692.41629648 -5630.98528733
entropy T*S EENTRO = 0.02499173
eigenvalues EBANDS = -559.24990240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34084691 eV
energy without entropy = -90.36583864 energy(sigma->0) = -90.34917748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1675616E-05 (-0.8754071E-07)
number of electron 50.0000066 magnetization
augmentation part 2.0537840 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.76911204
-Hartree energ DENC = -2816.23790268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28948259
PAW double counting = 5692.24952685 -5630.81848622
entropy T*S EENTRO = 0.02499130
eigenvalues EBANDS = -559.25272366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34084858 eV
energy without entropy = -90.36583988 energy(sigma->0) = -90.34917902
--------------------------------------------------------------------------------------------------------
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 -79.6322 2 -79.6167 3 -79.5750 4 -79.5633 5 -93.1094
6 -93.0687 7 -92.9373 8 -92.7371 9 -39.5420 10 -39.5275
11 -39.6223 12 -39.5916 13 -39.4416 14 -39.4376 15 -39.6260
16 -39.6591 17 -39.6685 18 -43.9607
E-fermi : -5.6744 XC(G=0): -2.6863 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1463 2.00000
2 -23.9323 2.00000
3 -23.5548 2.00000
4 -23.2590 2.00000
5 -14.1112 2.00000
6 -13.4366 2.00000
7 -12.4939 2.00000
8 -11.5001 2.00000
9 -10.4300 2.00000
10 -9.7998 2.00000
11 -9.4464 2.00000
12 -9.2172 2.00000
13 -8.7776 2.00000
14 -8.5366 2.00000
15 -8.4525 2.00000
16 -8.0384 2.00000
17 -7.8225 2.00000
18 -7.4184 2.00000
19 -7.1798 2.00000
20 -7.0026 2.00000
21 -6.7539 2.00000
22 -6.4138 2.00000
23 -6.1926 2.00153
24 -5.8743 2.05015
25 -5.8229 1.94750
26 -0.1196 0.00000
27 0.1106 0.00000
28 0.4604 0.00000
29 0.6448 0.00000
30 0.9687 0.00000
31 1.2032 0.00000
32 1.3861 0.00000
33 1.4684 0.00000
34 1.5803 0.00000
35 1.6623 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1467 2.00000
2 -23.9330 2.00000
3 -23.5552 2.00000
4 -23.2595 2.00000
5 -14.1114 2.00000
6 -13.4372 2.00000
7 -12.4939 2.00000
8 -11.5011 2.00000
9 -10.4285 2.00000
10 -9.8007 2.00000
11 -9.4458 2.00000
12 -9.2212 2.00000
13 -8.7778 2.00000
14 -8.5376 2.00000
15 -8.4493 2.00000
16 -8.0402 2.00000
17 -7.8235 2.00000
18 -7.4177 2.00000
19 -7.1803 2.00000
20 -7.0023 2.00000
21 -6.7579 2.00000
22 -6.4164 2.00000
23 -6.1924 2.00154
24 -5.8744 2.05020
25 -5.8262 1.95753
26 0.0787 0.00000
27 0.1727 0.00000
28 0.4171 0.00000
29 0.5734 0.00000
30 0.9435 0.00000
31 1.0396 0.00000
32 1.3678 0.00000
33 1.4648 0.00000
34 1.5267 0.00000
35 1.5664 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1467 2.00000
2 -23.9328 2.00000
3 -23.5552 2.00000
4 -23.2597 2.00000
5 -14.1110 2.00000
6 -13.4371 2.00000
7 -12.4954 2.00000
8 -11.5006 2.00000
9 -10.4257 2.00000
10 -9.8017 2.00000
11 -9.4530 2.00000
12 -9.2171 2.00000
13 -8.7760 2.00000
14 -8.5369 2.00000
15 -8.4492 2.00000
16 -8.0414 2.00000
17 -7.8247 2.00000
18 -7.4187 2.00000
19 -7.1818 2.00000
20 -7.0006 2.00000
21 -6.7550 2.00000
22 -6.4155 2.00000
23 -6.1953 2.00143
24 -5.8749 2.05070
25 -5.8199 1.93823
26 -0.0492 0.00000
27 0.2058 0.00000
28 0.5162 0.00000
29 0.6546 0.00000
30 0.7925 0.00000
31 0.9842 0.00000
32 1.2135 0.00000
33 1.4889 0.00000
34 1.6029 0.00000
35 1.7834 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1468 2.00000
2 -23.9329 2.00000
3 -23.5553 2.00000
4 -23.2594 2.00000
5 -14.1114 2.00000
6 -13.4369 2.00000
7 -12.4942 2.00000
8 -11.5006 2.00000
9 -10.4300 2.00000
10 -9.8004 2.00000
11 -9.4468 2.00000
12 -9.2178 2.00000
13 -8.7779 2.00000
14 -8.5373 2.00000
15 -8.4529 2.00000
16 -8.0392 2.00000
17 -7.8231 2.00000
18 -7.4191 2.00000
19 -7.1802 2.00000
20 -7.0032 2.00000
21 -6.7546 2.00000
22 -6.4145 2.00000
23 -6.1938 2.00149
24 -5.8745 2.05030
25 -5.8241 1.95125
26 -0.0768 0.00000
27 0.1378 0.00000
28 0.5899 0.00000
29 0.6620 0.00000
30 0.7138 0.00000
31 1.1785 0.00000
32 1.3414 0.00000
33 1.4334 0.00000
34 1.6448 0.00000
35 1.6916 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1467 2.00000
2 -23.9329 2.00000
3 -23.5552 2.00000
4 -23.2596 2.00000
5 -14.1109 2.00000
6 -13.4373 2.00000
7 -12.4949 2.00000
8 -11.5012 2.00000
9 -10.4240 2.00000
10 -9.8022 2.00000
11 -9.4519 2.00000
12 -9.2207 2.00000
13 -8.7757 2.00000
14 -8.5373 2.00000
15 -8.4453 2.00000
16 -8.0430 2.00000
17 -7.8249 2.00000
18 -7.4173 2.00000
19 -7.1818 2.00000
20 -6.9995 2.00000
21 -6.7583 2.00000
22 -6.4173 2.00000
23 -6.1944 2.00146
24 -5.8740 2.04981
25 -5.8227 1.94683
26 0.1517 0.00000
27 0.2434 0.00000
28 0.5036 0.00000
29 0.5922 0.00000
30 0.8267 0.00000
31 0.9638 0.00000
32 1.2435 0.00000
33 1.3055 0.00000
34 1.4729 0.00000
35 1.6196 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1466 2.00000
2 -23.9329 2.00000
3 -23.5553 2.00000
4 -23.2595 2.00000
5 -14.1110 2.00000
6 -13.4370 2.00000
7 -12.4954 2.00000
8 -11.5006 2.00000
9 -10.4255 2.00000
10 -9.8020 2.00000
11 -9.4529 2.00000
12 -9.2172 2.00000
13 -8.7757 2.00000
14 -8.5371 2.00000
15 -8.4490 2.00000
16 -8.0416 2.00000
17 -7.8247 2.00000
18 -7.4186 2.00000
19 -7.1813 2.00000
20 -7.0005 2.00000
21 -6.7551 2.00000
22 -6.4153 2.00000
23 -6.1958 2.00142
24 -5.8743 2.05016
25 -5.8206 1.94036
26 -0.0345 0.00000
27 0.2712 0.00000
28 0.5148 0.00000
29 0.6671 0.00000
30 0.8457 0.00000
31 0.9449 0.00000
32 1.2832 0.00000
33 1.3754 0.00000
34 1.5202 0.00000
35 1.6211 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1466 2.00000
2 -23.9329 2.00000
3 -23.5554 2.00000
4 -23.2595 2.00000
5 -14.1114 2.00000
6 -13.4372 2.00000
7 -12.4938 2.00000
8 -11.5012 2.00000
9 -10.4283 2.00000
10 -9.8010 2.00000
11 -9.4457 2.00000
12 -9.2213 2.00000
13 -8.7775 2.00000
14 -8.5378 2.00000
15 -8.4493 2.00000
16 -8.0405 2.00000
17 -7.8233 2.00000
18 -7.4176 2.00000
19 -7.1798 2.00000
20 -7.0022 2.00000
21 -6.7577 2.00000
22 -6.4161 2.00000
23 -6.1930 2.00151
24 -5.8732 2.04890
25 -5.8271 1.95999
26 0.0734 0.00000
27 0.2010 0.00000
28 0.5511 0.00000
29 0.6610 0.00000
30 0.8804 0.00000
31 0.9760 0.00000
32 1.2424 0.00000
33 1.3194 0.00000
34 1.5475 0.00000
35 1.6330 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1463 2.00000
2 -23.9324 2.00000
3 -23.5548 2.00000
4 -23.2592 2.00000
5 -14.1108 2.00000
6 -13.4371 2.00000
7 -12.4946 2.00000
8 -11.5008 2.00000
9 -10.4235 2.00000
10 -9.8021 2.00000
11 -9.4516 2.00000
12 -9.2205 2.00000
13 -8.7751 2.00000
14 -8.5373 2.00000
15 -8.4449 2.00000
16 -8.0427 2.00000
17 -7.8245 2.00000
18 -7.4165 2.00000
19 -7.1806 2.00000
20 -6.9987 2.00000
21 -6.7577 2.00000
22 -6.4167 2.00000
23 -6.1945 2.00146
24 -5.8725 2.04817
25 -5.8231 1.94805
26 0.1356 0.00000
27 0.2940 0.00000
28 0.5671 0.00000
29 0.5949 0.00000
30 0.9089 0.00000
31 1.0453 0.00000
32 1.0903 0.00000
33 1.2988 0.00000
34 1.4594 0.00000
35 1.6641 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
13.674 -16.754 -0.029 -0.017 0.002 0.036 0.021 -0.003
-16.754 20.557 0.036 0.022 -0.003 -0.046 -0.027 0.004
-0.029 0.036 -10.238 0.018 -0.052 12.644 -0.024 0.070
-0.017 0.022 0.018 -10.230 0.056 -0.024 12.634 -0.075
0.002 -0.003 -0.052 0.056 -10.338 0.070 -0.075 12.778
0.036 -0.046 12.644 -0.024 0.070 -15.535 0.032 -0.094
0.021 -0.027 -0.024 12.634 -0.075 0.032 -15.521 0.100
-0.003 0.004 0.070 -0.075 12.778 -0.094 0.100 -15.715
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.101 0.057 -0.007 0.040 0.023 -0.003
0.580 0.139 0.092 0.055 -0.009 0.018 0.011 -0.002
0.101 0.092 2.277 -0.040 0.111 0.284 -0.025 0.072
0.057 0.055 -0.040 2.276 -0.108 -0.025 0.276 -0.076
-0.007 -0.009 0.111 -0.108 2.481 0.072 -0.076 0.421
0.040 0.018 0.284 -0.025 0.072 0.040 -0.007 0.021
0.023 0.011 -0.025 0.276 -0.076 -0.007 0.039 -0.021
-0.003 -0.002 0.072 -0.076 0.421 0.021 -0.021 0.080
------------------------ 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 394.58241 922.24433 -474.05965 -75.00242 -125.65899 -463.71767
Hartree 1128.37673 1321.38671 366.47661 -43.21200 -85.61511 -335.66365
E(xc) -204.22771 -203.14266 -204.35688 -0.13130 -0.09547 -0.24990
Local -2114.13574 -2782.34747 -487.34929 109.85175 206.73487 789.95585
n-local 15.48506 14.97511 16.52848 -0.23081 -0.13244 0.23422
augment 8.19425 5.91025 8.13258 0.52647 0.20082 0.29836
Kinetic 760.36015 709.74095 763.18844 8.41443 4.35823 9.06522
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8317888 -3.6997271 -3.9066499 0.2161088 -0.2080740 -0.0775711
in kB -6.1392052 -5.9276190 -6.2591460 0.3462446 -0.3333715 -0.1242827
external PRESSURE = -6.1086567 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
-----------------------------------------------------------------------------------------------
-.426E+02 0.154E+03 0.597E+02 0.435E+02 -.165E+03 -.666E+02 -.118E+01 0.117E+02 0.704E+01 -.128E-03 -.203E-03 0.104E-03
-.448E+02 -.708E+02 0.402E+02 0.319E+02 0.707E+02 -.353E+02 0.130E+02 0.465E-01 -.489E+01 -.257E-03 0.274E-04 0.177E-03
0.574E+02 0.761E+02 -.150E+03 -.569E+02 -.825E+02 0.164E+03 -.525E+00 0.632E+01 -.143E+02 -.126E-03 0.582E-04 0.170E-03
0.957E+02 -.947E+02 0.105E+03 -.898E+02 0.691E+02 -.131E+03 -.596E+01 0.257E+02 0.263E+02 0.166E-03 -.375E-03 0.138E-03
0.790E+02 0.152E+03 0.671E+01 -.809E+02 -.155E+03 -.691E+01 0.192E+01 0.304E+01 0.896E-01 -.520E-03 -.285E-03 0.277E-03
-.151E+03 0.692E+02 0.425E+02 0.155E+03 -.706E+02 -.430E+02 -.350E+01 0.156E+01 0.567E+00 0.416E-03 0.713E-03 -.142E-03
0.483E+02 -.770E+02 -.153E+03 -.489E+02 0.792E+02 0.156E+03 0.669E+00 -.241E+01 -.238E+01 -.494E-04 0.782E-04 -.363E-05
-.446E+02 -.140E+03 0.481E+02 0.452E+02 0.143E+03 -.488E+02 -.756E+00 -.326E+01 0.808E+00 -.151E-03 -.376E-03 0.153E-03
0.163E+01 0.440E+02 -.263E+02 -.129E+01 -.463E+02 0.280E+02 -.383E+00 0.251E+01 -.180E+01 -.199E-04 -.634E-04 0.404E-04
0.358E+02 0.226E+02 0.325E+02 -.377E+02 -.230E+02 -.344E+02 0.205E+01 0.457E+00 0.222E+01 -.306E-04 -.291E-04 0.271E-05
-.256E+02 0.209E+02 0.427E+02 0.266E+02 -.219E+02 -.456E+02 -.102E+01 0.106E+01 0.282E+01 0.455E-04 -.412E-04 -.508E-04
-.407E+02 0.130E+02 -.269E+02 0.429E+02 -.134E+02 0.292E+02 -.217E+01 0.407E+00 -.225E+01 0.632E-04 0.969E-06 0.243E-04
0.371E+02 -.456E+01 -.361E+02 -.396E+02 0.443E+01 0.379E+02 0.258E+01 0.186E+00 -.178E+01 -.965E-05 -.201E-04 0.188E-05
-.224E+02 -.276E+02 -.375E+02 0.246E+02 0.291E+02 0.389E+02 -.233E+01 -.143E+01 -.149E+01 0.623E-05 0.268E-04 0.450E-05
0.160E+02 -.335E+02 -.268E+01 -.184E+02 0.350E+02 0.366E+01 0.241E+01 -.161E+01 -.101E+01 -.214E-04 0.437E-04 0.235E-04
-.819E+01 -.170E+02 0.411E+02 0.848E+01 0.174E+02 -.441E+02 -.255E+00 -.395E+00 0.305E+01 -.121E-04 0.390E-04 -.220E-04
-.325E+02 -.239E+02 -.114E+02 0.350E+02 0.248E+02 0.128E+02 -.255E+01 -.958E+00 -.142E+01 -.157E-04 0.126E-04 0.134E-04
0.371E+02 -.971E+02 0.138E+02 -.395E+02 0.105E+03 -.146E+02 0.242E+01 -.787E+01 0.838E+00 0.381E-04 -.398E-04 0.295E-04
-----------------------------------------------------------------------------------------------
-.438E+01 -.351E+02 -.124E+02 -.426E-13 -.114E-12 -.195E-13 0.438E+01 0.350E+02 0.124E+02 -.606E-03 -.432E-03 0.942E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69740 2.60759 4.90543 -0.231015 -0.052244 0.138336
5.65180 5.05312 4.40522 0.055931 -0.040753 -0.012579
2.80663 3.53760 6.66266 0.000989 -0.029166 -0.129734
2.00992 5.74949 5.48783 -0.073713 0.121870 -0.072209
3.26332 2.32238 5.66202 0.024751 -0.084242 -0.110218
6.03031 3.46220 4.50841 -0.035212 0.157696 0.038096
2.31565 5.07805 6.96446 0.121802 -0.268799 0.044573
5.90798 6.64191 4.06001 -0.129900 -0.005445 0.059889
3.44232 1.10880 6.52274 -0.044272 0.127473 -0.128164
2.24356 2.09335 4.57377 0.157861 0.086600 0.289182
6.51099 2.96984 3.19154 0.013283 -0.005611 -0.044881
7.05701 3.27172 5.57095 0.023090 0.013420 0.000783
1.08807 5.00327 7.81026 0.040065 0.054470 -0.030257
3.42536 5.77810 7.68021 -0.081263 0.026140 -0.033441
4.73436 7.43152 4.55400 0.110596 -0.065086 -0.029329
6.03798 6.83220 2.58318 0.032897 -0.004532 0.035916
7.15102 7.10876 4.74688 -0.014899 0.021397 -0.041255
1.72720 6.67529 5.42101 0.029009 -0.053187 0.025292
-----------------------------------------------------------------------------------
total drift: 0.004194 -0.008365 -0.006047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3408485831 eV
energy without entropy= -90.3658398837 energy(sigma->0) = -90.34917902
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.231 2.981 0.004 4.216
3 1.232 2.979 0.004 4.216
4 1.243 2.951 0.010 4.204
5 0.666 0.942 0.305 1.913
6 0.669 0.958 0.314 1.941
7 0.673 0.956 0.300 1.929
8 0.685 0.973 0.204 1.862
9 0.151 0.001 0.000 0.152
10 0.149 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.73 1.15 26.03
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): 160.140
User time (sec): 159.200
System time (sec): 0.940
Elapsed time (sec): 160.510
Maximum memory used (kb): 889724.
Average memory used (kb): N/A
Minor page faults: 131864
Major page faults: 0
Voluntary context switches: 4817