iterations/neb0_image04_iter217_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 06:37:24
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 0.465 0.256 0.488- 6 1.64 5 1.64
2 0.549 0.502 0.420- 6 1.63 8 1.64
3 0.291 0.349 0.676- 5 1.64 7 1.64
4 0.270 0.585 0.560- 18 0.97 7 1.65
5 0.326 0.230 0.570- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.594 0.348 0.445- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.250 0.505 0.704- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.569 0.664 0.400- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.342 0.104 0.649- 5 1.49
10 0.216 0.217 0.469- 5 1.49
11 0.647 0.290 0.320- 6 1.48
12 0.696 0.345 0.552- 6 1.48
13 0.107 0.516 0.748- 7 1.50
14 0.343 0.557 0.807- 7 1.49
15 0.440 0.733 0.425- 8 1.48
16 0.611 0.691 0.260- 8 1.49
17 0.675 0.713 0.493- 8 1.49
18 0.218 0.666 0.543- 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)
0.465327470 0.256369710 0.488332010
0.548586290 0.502243730 0.420243920
0.291438200 0.349296920 0.676305160
0.269781040 0.585487690 0.560412540
0.325892370 0.229512400 0.569912130
0.593822060 0.347794670 0.444879440
0.249738780 0.505484510 0.703882280
0.568649610 0.664028580 0.400122220
0.341559040 0.104128890 0.648728430
0.216269230 0.217000820 0.469315180
0.647491970 0.289842340 0.319705850
0.696052570 0.344685530 0.552462610
0.107172220 0.515711520 0.748221130
0.343296600 0.557498850 0.807253710
0.440255740 0.733248580 0.425026760
0.611479710 0.691322870 0.259807780
0.674790950 0.713211130 0.493068930
0.218482150 0.665649140 0.543378080
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)
0.46532747 0.25636971 0.48833201
0.54858629 0.50224373 0.42024392
0.29143820 0.34929692 0.67630516
0.26978104 0.58548769 0.56041254
0.32589237 0.22951240 0.56991213
0.59382206 0.34779467 0.44487944
0.24973878 0.50548451 0.70388228
0.56864961 0.66402858 0.40012222
0.34155904 0.10412889 0.64872843
0.21626923 0.21700082 0.46931518
0.64749197 0.28984234 0.31970585
0.69605257 0.34468553 0.55246261
0.10717222 0.51571152 0.74822113
0.34329660 0.55749885 0.80725371
0.44025574 0.73324858 0.42502676
0.61147971 0.69132287 0.25980778
0.67479095 0.71321113 0.49306893
0.21848215 0.66564914 0.54337808
position of ions in cartesian coordinates (Angst):
4.65327470 2.56369710 4.88332010
5.48586290 5.02243730 4.20243920
2.91438200 3.49296920 6.76305160
2.69781040 5.85487690 5.60412540
3.25892370 2.29512400 5.69912130
5.93822060 3.47794670 4.44879440
2.49738780 5.05484510 7.03882280
5.68649610 6.64028580 4.00122220
3.41559040 1.04128890 6.48728430
2.16269230 2.17000820 4.69315180
6.47491970 2.89842340 3.19705850
6.96052570 3.44685530 5.52462610
1.07172220 5.15711520 7.48221130
3.43296600 5.57498850 8.07253710
4.40255740 7.33248580 4.25026760
6.11479710 6.91322870 2.59807780
6.74790950 7.13211130 4.93068930
2.18482150 6.65649140 5.43378080
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1339
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3657859E+03 (-0.1432936E+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 = 919.66322112
-Hartree energ DENC = -2712.57407036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89478259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00281289
eigenvalues EBANDS = -273.92002602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.78591244 eV
energy without entropy = 365.78872533 energy(sigma->0) = 365.78685007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3647708E+03 (-0.3531462E+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 = 919.66322112
-Hartree energ DENC = -2712.57407036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89478259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00601147
eigenvalues EBANDS = -638.69969775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.01506506 eV
energy without entropy = 1.00905360 energy(sigma->0) = 1.01306124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9701385E+02 (-0.9671343E+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 = 919.66322112
-Hartree energ DENC = -2712.57407036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89478259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02485209
eigenvalues EBANDS = -735.73238945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99878601 eV
energy without entropy = -96.02363811 energy(sigma->0) = -96.00707005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4322697E+01 (-0.4313841E+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 = 919.66322112
-Hartree energ DENC = -2712.57407036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89478259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02927281
eigenvalues EBANDS = -740.05950695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32148280 eV
energy without entropy = -100.35075561 energy(sigma->0) = -100.33124040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8359646E-01 (-0.8356991E-01)
number of electron 50.0000088 magnetization
augmentation part 2.6852988 magnetization
Broyden mixing:
rms(total) = 0.22381E+01 rms(broyden)= 0.22371E+01
rms(prec ) = 0.27518E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2712.57407036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89478259
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02911163
eigenvalues EBANDS = -740.14294224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40507926 eV
energy without entropy = -100.43419089 energy(sigma->0) = -100.41478314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8727326E+01 (-0.3113017E+01)
number of electron 50.0000075 magnetization
augmentation part 2.1214005 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2816.96858789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65907789
PAW double counting = 3121.88117271 -3060.32067453
entropy T*S EENTRO = 0.02574927
eigenvalues EBANDS = -632.25286326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67775348 eV
energy without entropy = -91.70350275 energy(sigma->0) = -91.68633657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8677929E+00 (-0.1790580E+00)
number of electron 50.0000072 magnetization
augmentation part 2.0380825 magnetization
Broyden mixing:
rms(total) = 0.48376E+00 rms(broyden)= 0.48368E+00
rms(prec ) = 0.59508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.1229 1.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2844.02214563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78090414
PAW double counting = 4760.36297634 -4698.92698168
entropy T*S EENTRO = 0.02680128
eigenvalues EBANDS = -606.32988734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80996057 eV
energy without entropy = -90.83676186 energy(sigma->0) = -90.81889433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4132495E+00 (-0.5543708E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0572802 magnetization
Broyden mixing:
rms(total) = 0.17285E+00 rms(broyden)= 0.17282E+00
rms(prec ) = 0.24005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
2.1414 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2860.31931841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07410751
PAW double counting = 5497.01640590 -5435.59717300
entropy T*S EENTRO = 0.02488566
eigenvalues EBANDS = -590.89399100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39671103 eV
energy without entropy = -90.42159669 energy(sigma->0) = -90.40500625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9147716E-01 (-0.1423182E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0648513 magnetization
Broyden mixing:
rms(total) = 0.53456E-01 rms(broyden)= 0.53398E-01
rms(prec ) = 0.10469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
2.2654 1.1323 1.1323 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2875.17525787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01018337
PAW double counting = 5807.86653589 -5746.49726003
entropy T*S EENTRO = 0.02675097
eigenvalues EBANDS = -576.83455851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30523387 eV
energy without entropy = -90.33198484 energy(sigma->0) = -90.31415086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1281592E-01 (-0.3637925E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0570129 magnetization
Broyden mixing:
rms(total) = 0.34650E-01 rms(broyden)= 0.34640E-01
rms(prec ) = 0.70798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
2.2032 1.6684 1.0434 1.0434 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2881.59003522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30656463
PAW double counting = 5850.27791737 -5788.92694171
entropy T*S EENTRO = 0.02559336
eigenvalues EBANDS = -570.68388870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29241795 eV
energy without entropy = -90.31801131 energy(sigma->0) = -90.30094907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1796232E-02 (-0.1029491E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0530081 magnetization
Broyden mixing:
rms(total) = 0.23516E-01 rms(broyden)= 0.23477E-01
rms(prec ) = 0.50483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
2.3753 2.3753 1.0512 1.0512 0.8195 0.8195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2885.97050045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41886055
PAW double counting = 5821.46976713 -5760.09838965
entropy T*S EENTRO = 0.02461772
eigenvalues EBANDS = -566.43694180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29421418 eV
energy without entropy = -90.31883190 energy(sigma->0) = -90.30242009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2407518E-02 (-0.3073679E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0539880 magnetization
Broyden mixing:
rms(total) = 0.13264E-01 rms(broyden)= 0.13220E-01
rms(prec ) = 0.30191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
2.5557 2.5557 1.1706 1.1706 0.9647 0.7495 0.7495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2889.04841821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49180621
PAW double counting = 5797.85701730 -5736.46665880
entropy T*S EENTRO = 0.02574452
eigenvalues EBANDS = -563.45448504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29662170 eV
energy without entropy = -90.32236622 energy(sigma->0) = -90.30520321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3356673E-02 (-0.2413661E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0558152 magnetization
Broyden mixing:
rms(total) = 0.97327E-02 rms(broyden)= 0.97284E-02
rms(prec ) = 0.19695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5262
3.0781 2.5015 1.9174 1.1407 1.1407 0.9332 0.7492 0.7492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2890.53051658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50456424
PAW double counting = 5782.69005558 -5721.28406433
entropy T*S EENTRO = 0.02516879
eigenvalues EBANDS = -562.00355838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29997837 eV
energy without entropy = -90.32514716 energy(sigma->0) = -90.30836797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4585750E-02 (-0.2251930E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0549246 magnetization
Broyden mixing:
rms(total) = 0.54682E-02 rms(broyden)= 0.54655E-02
rms(prec ) = 0.10272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6178
4.3098 2.5373 2.1374 1.1413 1.1413 0.9283 0.9283 0.7180 0.7180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2892.50542805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54250734
PAW double counting = 5781.05893691 -5719.65263291
entropy T*S EENTRO = 0.02517063
eigenvalues EBANDS = -560.07149036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30456412 eV
energy without entropy = -90.32973475 energy(sigma->0) = -90.31295433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1641477E-02 (-0.3213154E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0544732 magnetization
Broyden mixing:
rms(total) = 0.47015E-02 rms(broyden)= 0.47009E-02
rms(prec ) = 0.79580E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6303
4.5084 2.5966 2.2688 1.1288 1.1288 1.1296 1.1296 0.9203 0.7461 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2892.87054191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53980484
PAW double counting = 5779.11539121 -5717.70871508
entropy T*S EENTRO = 0.02515983
eigenvalues EBANDS = -559.70567681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30620560 eV
energy without entropy = -90.33136543 energy(sigma->0) = -90.31459221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.2557981E-02 (-0.8344801E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0550448 magnetization
Broyden mixing:
rms(total) = 0.36320E-02 rms(broyden)= 0.36266E-02
rms(prec ) = 0.54606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6695
5.3718 2.6734 2.1961 1.4997 1.1043 1.1043 1.0052 1.0052 0.9245 0.7401
0.7401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2893.01687991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53340512
PAW double counting = 5780.27170309 -5718.86490376
entropy T*S EENTRO = 0.02527014
eigenvalues EBANDS = -559.55573058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30876358 eV
energy without entropy = -90.33403372 energy(sigma->0) = -90.31718696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7761695E-03 (-0.1326874E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0549564 magnetization
Broyden mixing:
rms(total) = 0.33914E-02 rms(broyden)= 0.33911E-02
rms(prec ) = 0.46886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7369
5.9419 2.9361 2.3633 1.9948 1.1528 1.1528 0.9617 0.9239 0.7377 0.7377
0.9698 0.9698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2893.01684955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52911081
PAW double counting = 5779.74314581 -5718.33717182
entropy T*S EENTRO = 0.02524799
eigenvalues EBANDS = -559.55139530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30953975 eV
energy without entropy = -90.33478774 energy(sigma->0) = -90.31795575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 719
total energy-change (2. order) :-0.6625976E-03 (-0.1629842E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0548454 magnetization
Broyden mixing:
rms(total) = 0.18748E-02 rms(broyden)= 0.18736E-02
rms(prec ) = 0.26841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
6.3279 3.1032 2.4095 1.8162 1.0265 1.0265 1.1841 1.1841 1.1760 0.7407
0.7407 0.9082 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2893.06653929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52873648
PAW double counting = 5781.97614407 -5720.57036335
entropy T*S EENTRO = 0.02526995
eigenvalues EBANDS = -559.50182252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31020235 eV
energy without entropy = -90.33547229 energy(sigma->0) = -90.31862566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2863606E-03 (-0.5974135E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0547415 magnetization
Broyden mixing:
rms(total) = 0.81267E-03 rms(broyden)= 0.81086E-03
rms(prec ) = 0.11773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
6.8240 3.4865 2.5040 2.1456 0.9844 0.9844 1.4045 1.1570 1.1570 0.7411
0.7411 0.9302 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2893.03784554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52765384
PAW double counting = 5781.81167373 -5720.40556420
entropy T*S EENTRO = 0.02523238
eigenvalues EBANDS = -559.53001124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31048871 eV
energy without entropy = -90.33572109 energy(sigma->0) = -90.31889950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1742296E-03 (-0.1946842E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0547768 magnetization
Broyden mixing:
rms(total) = 0.66334E-03 rms(broyden)= 0.66274E-03
rms(prec ) = 0.89613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
7.3627 3.9937 2.5659 2.3393 1.4838 1.0231 1.0231 1.1657 1.1657 0.7416
0.7416 0.9598 0.9598 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2893.03235433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52725463
PAW double counting = 5781.32807376 -5719.92173294
entropy T*S EENTRO = 0.02521817
eigenvalues EBANDS = -559.53549455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31066294 eV
energy without entropy = -90.33588110 energy(sigma->0) = -90.31906899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.8194042E-04 (-0.8373006E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0547406 magnetization
Broyden mixing:
rms(total) = 0.47596E-03 rms(broyden)= 0.47576E-03
rms(prec ) = 0.64728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9095
7.6518 4.5698 2.6924 2.4679 1.9376 1.0114 1.0114 1.4064 1.1970 1.1970
0.7409 0.7409 1.0588 1.0588 0.9051 0.9051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2893.02853602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52721953
PAW double counting = 5781.02286806 -5719.61651823
entropy T*S EENTRO = 0.02520973
eigenvalues EBANDS = -559.53936026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31074488 eV
energy without entropy = -90.33595461 energy(sigma->0) = -90.31914812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4737525E-04 (-0.1088539E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0547328 magnetization
Broyden mixing:
rms(total) = 0.20920E-03 rms(broyden)= 0.20857E-03
rms(prec ) = 0.27533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.7075 4.7288 2.7901 2.5664 1.9883 1.5032 1.0190 1.0190 1.2165 1.2165
1.0965 1.0965 0.7408 0.7408 0.9180 0.9180 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2893.02965825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52741999
PAW double counting = 5780.86108333 -5719.45476616
entropy T*S EENTRO = 0.02522067
eigenvalues EBANDS = -559.53846415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31079225 eV
energy without entropy = -90.33601293 energy(sigma->0) = -90.31919914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6574366E-05 (-0.2132765E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0547328 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 919.66322112
-Hartree energ DENC = -2893.02789771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52729656
PAW double counting = 5780.73048025 -5719.32413121
entropy T*S EENTRO = 0.02522129
eigenvalues EBANDS = -559.54014033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31079883 eV
energy without entropy = -90.33602012 energy(sigma->0) = -90.31920592
--------------------------------------------------------------------------------------------------------
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 -79.6587 2 -79.5918 3 -79.6039 4 -79.5308 5 -93.0683
6 -93.0285 7 -92.9386 8 -92.6172 9 -39.5946 10 -39.5540
11 -39.6084 12 -39.6050 13 -39.5109 14 -39.4346 15 -39.6120
16 -39.5328 17 -39.5963 18 -43.9807
E-fermi : -5.6863 XC(G=0): -2.6610 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1842 2.00000
2 -23.9377 2.00000
3 -23.5930 2.00000
4 -23.2908 2.00000
5 -14.1085 2.00000
6 -13.4053 2.00000
7 -12.5117 2.00000
8 -11.4845 2.00000
9 -10.4240 2.00000
10 -9.8571 2.00000
11 -9.3473 2.00000
12 -9.3105 2.00000
13 -8.7814 2.00000
14 -8.7035 2.00000
15 -8.3986 2.00000
16 -8.0613 2.00000
17 -7.8312 2.00000
18 -7.2730 2.00000
19 -7.1942 2.00000
20 -7.1057 2.00000
21 -6.6909 2.00000
22 -6.3743 2.00001
23 -6.1722 2.00315
24 -5.8820 2.04552
25 -5.8352 1.94884
26 -0.0692 0.00000
27 0.1989 0.00000
28 0.4948 0.00000
29 0.6558 0.00000
30 0.9741 0.00000
31 1.1669 0.00000
32 1.4149 0.00000
33 1.5093 0.00000
34 1.6154 0.00000
35 1.8161 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1847 2.00000
2 -23.9380 2.00000
3 -23.5935 2.00000
4 -23.2914 2.00000
5 -14.1087 2.00000
6 -13.4056 2.00000
7 -12.5120 2.00000
8 -11.4854 2.00000
9 -10.4225 2.00000
10 -9.8581 2.00000
11 -9.3485 2.00000
12 -9.3125 2.00000
13 -8.7810 2.00000
14 -8.7022 2.00000
15 -8.3990 2.00000
16 -8.0627 2.00000
17 -7.8319 2.00000
18 -7.2727 2.00000
19 -7.1943 2.00000
20 -7.1078 2.00000
21 -6.6920 2.00000
22 -6.3765 2.00001
23 -6.1733 2.00308
24 -5.8781 2.04067
25 -5.8413 1.96668
26 0.1265 0.00000
27 0.2487 0.00000
28 0.4823 0.00000
29 0.5754 0.00000
30 0.9056 0.00000
31 1.0186 0.00000
32 1.3524 0.00000
33 1.4406 0.00000
34 1.6513 0.00000
35 1.7094 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9381 2.00000
3 -23.5935 2.00000
4 -23.2915 2.00000
5 -14.1083 2.00000
6 -13.4056 2.00000
7 -12.5134 2.00000
8 -11.4853 2.00000
9 -10.4191 2.00000
10 -9.8598 2.00000
11 -9.3541 2.00000
12 -9.3104 2.00000
13 -8.7811 2.00000
14 -8.6974 2.00000
15 -8.4006 2.00000
16 -8.0631 2.00000
17 -7.8362 2.00000
18 -7.2681 2.00000
19 -7.1979 2.00000
20 -7.1072 2.00000
21 -6.6909 2.00000
22 -6.3713 2.00001
23 -6.1768 2.00286
24 -5.8830 2.04664
25 -5.8322 1.93953
26 0.0053 0.00000
27 0.2681 0.00000
28 0.4890 0.00000
29 0.6957 0.00000
30 0.8918 0.00000
31 1.0440 0.00000
32 1.1374 0.00000
33 1.5782 0.00000
34 1.7384 0.00000
35 1.7637 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1848 2.00000
2 -23.9380 2.00000
3 -23.5934 2.00000
4 -23.2914 2.00000
5 -14.1088 2.00000
6 -13.4055 2.00000
7 -12.5121 2.00000
8 -11.4852 2.00000
9 -10.4239 2.00000
10 -9.8576 2.00000
11 -9.3475 2.00000
12 -9.3113 2.00000
13 -8.7815 2.00000
14 -8.7038 2.00000
15 -8.3990 2.00000
16 -8.0628 2.00000
17 -7.8316 2.00000
18 -7.2734 2.00000
19 -7.1945 2.00000
20 -7.1070 2.00000
21 -6.6917 2.00000
22 -6.3746 2.00001
23 -6.1732 2.00308
24 -5.8820 2.04552
25 -5.8368 1.95387
26 -0.0134 0.00000
27 0.2239 0.00000
28 0.5568 0.00000
29 0.7032 0.00000
30 0.7209 0.00000
31 1.2588 0.00000
32 1.3531 0.00000
33 1.4528 0.00000
34 1.6059 0.00000
35 1.6643 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9380 2.00000
3 -23.5935 2.00000
4 -23.2915 2.00000
5 -14.1083 2.00000
6 -13.4056 2.00000
7 -12.5133 2.00000
8 -11.4854 2.00000
9 -10.4173 2.00000
10 -9.8604 2.00000
11 -9.3546 2.00000
12 -9.3121 2.00000
13 -8.7802 2.00000
14 -8.6955 2.00000
15 -8.4006 2.00000
16 -8.0639 2.00000
17 -7.8365 2.00000
18 -7.2672 2.00000
19 -7.1974 2.00000
20 -7.1087 2.00000
21 -6.6913 2.00000
22 -6.3729 2.00001
23 -6.1771 2.00284
24 -5.8784 2.04108
25 -5.8371 1.95475
26 0.1915 0.00000
27 0.3236 0.00000
28 0.5243 0.00000
29 0.5812 0.00000
30 0.8330 0.00000
31 1.0344 0.00000
32 1.2005 0.00000
33 1.3910 0.00000
34 1.4450 0.00000
35 1.7135 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1845 2.00000
2 -23.9381 2.00000
3 -23.5934 2.00000
4 -23.2915 2.00000
5 -14.1083 2.00000
6 -13.4055 2.00000
7 -12.5134 2.00000
8 -11.4853 2.00000
9 -10.4188 2.00000
10 -9.8600 2.00000
11 -9.3538 2.00000
12 -9.3108 2.00000
13 -8.7807 2.00000
14 -8.6972 2.00000
15 -8.4005 2.00000
16 -8.0640 2.00000
17 -7.8361 2.00000
18 -7.2678 2.00000
19 -7.1972 2.00000
20 -7.1076 2.00000
21 -6.6907 2.00000
22 -6.3709 2.00001
23 -6.1773 2.00283
24 -5.8826 2.04624
25 -5.8331 1.94244
26 0.0270 0.00000
27 0.3188 0.00000
28 0.5197 0.00000
29 0.6992 0.00000
30 0.8635 0.00000
31 0.9837 0.00000
32 1.3070 0.00000
33 1.4447 0.00000
34 1.5369 0.00000
35 1.6326 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1848 2.00000
2 -23.9380 2.00000
3 -23.5933 2.00000
4 -23.2915 2.00000
5 -14.1087 2.00000
6 -13.4056 2.00000
7 -12.5121 2.00000
8 -11.4854 2.00000
9 -10.4221 2.00000
10 -9.8583 2.00000
11 -9.3483 2.00000
12 -9.3131 2.00000
13 -8.7806 2.00000
14 -8.7019 2.00000
15 -8.3990 2.00000
16 -8.0636 2.00000
17 -7.8318 2.00000
18 -7.2722 2.00000
19 -7.1941 2.00000
20 -7.1083 2.00000
21 -6.6920 2.00000
22 -6.3760 2.00001
23 -6.1735 2.00307
24 -5.8773 2.03958
25 -5.8421 1.96907
26 0.1213 0.00000
27 0.2817 0.00000
28 0.5595 0.00000
29 0.6800 0.00000
30 0.9422 0.00000
31 0.9638 0.00000
32 1.2407 0.00000
33 1.3672 0.00000
34 1.5159 0.00000
35 1.6462 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1842 2.00000
2 -23.9377 2.00000
3 -23.5931 2.00000
4 -23.2911 2.00000
5 -14.1082 2.00000
6 -13.4054 2.00000
7 -12.5132 2.00000
8 -11.4851 2.00000
9 -10.4168 2.00000
10 -9.8603 2.00000
11 -9.3542 2.00000
12 -9.3121 2.00000
13 -8.7795 2.00000
14 -8.6951 2.00000
15 -8.4000 2.00000
16 -8.0644 2.00000
17 -7.8360 2.00000
18 -7.2662 2.00000
19 -7.1962 2.00000
20 -7.1084 2.00000
21 -6.6905 2.00000
22 -6.3718 2.00001
23 -6.1770 2.00284
24 -5.8775 2.03984
25 -5.8375 1.95588
26 0.1760 0.00000
27 0.3636 0.00000
28 0.5846 0.00000
29 0.6021 0.00000
30 0.8905 0.00000
31 1.0763 0.00000
32 1.1641 0.00000
33 1.3407 0.00000
34 1.5033 0.00000
35 1.6311 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
13.677 -16.758 -0.032 -0.019 0.005 0.040 0.024 -0.006
-16.758 20.562 0.040 0.024 -0.006 -0.051 -0.030 0.008
-0.032 0.040 -10.246 0.020 -0.053 12.655 -0.027 0.071
-0.019 0.024 0.020 -10.240 0.059 -0.027 12.648 -0.078
0.005 -0.006 -0.053 0.059 -10.336 0.071 -0.078 12.775
0.040 -0.051 12.655 -0.027 0.071 -15.550 0.036 -0.095
0.024 -0.030 -0.027 12.648 -0.078 0.036 -15.540 0.105
-0.006 0.008 0.071 -0.078 12.775 -0.095 0.105 -15.712
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.110 0.064 -0.017 0.044 0.026 -0.007
0.581 0.140 0.102 0.061 -0.015 0.020 0.012 -0.003
0.110 0.102 2.285 -0.044 0.108 0.289 -0.028 0.073
0.064 0.061 -0.044 2.285 -0.118 -0.028 0.283 -0.080
-0.017 -0.015 0.108 -0.118 2.471 0.073 -0.081 0.412
0.044 0.020 0.289 -0.028 0.073 0.041 -0.008 0.021
0.026 0.012 -0.028 0.283 -0.081 -0.008 0.041 -0.023
-0.007 -0.003 0.073 -0.080 0.412 0.021 -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 209.41959 1034.70832 -324.46677 -43.15789 -149.63601 -593.84765
Hartree 956.21283 1431.13968 505.67626 -19.49589 -94.26338 -431.51464
E(xc) -204.45725 -203.49642 -204.60086 -0.11027 -0.17795 -0.34225
Local -1753.77407 -3008.87134 -775.36805 52.48227 236.09750 1014.17195
n-local 16.08666 15.82155 16.28642 -0.66729 0.04842 0.58297
augment 7.89003 6.11955 8.09734 0.73128 0.37920 0.31995
Kinetic 758.36367 714.54105 764.31179 10.17121 7.38004 10.25151
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7254938 -2.5045651 -2.5308171 -0.0465815 -0.1721731 -0.3781507
in kB -4.3667244 -4.0127575 -4.0548178 -0.0746318 -0.2758518 -0.6058644
external PRESSURE = -4.1447666 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
-----------------------------------------------------------------------------------------------
-.464E+02 0.165E+03 0.641E+02 0.484E+02 -.177E+03 -.718E+02 -.194E+01 0.129E+02 0.781E+01 0.139E-03 -.984E-03 -.364E-03
-.526E+02 -.597E+02 0.799E+02 0.391E+02 0.588E+02 -.809E+02 0.135E+02 0.931E+00 0.917E+00 0.951E-04 0.834E-05 -.359E-04
0.669E+02 0.829E+02 -.164E+03 -.652E+02 -.902E+02 0.179E+03 -.178E+01 0.722E+01 -.156E+02 -.254E-03 0.226E-03 0.275E-03
0.621E+02 -.121E+03 0.699E+02 -.365E+02 0.102E+03 -.907E+02 -.255E+02 0.181E+02 0.209E+02 0.184E-03 0.271E-05 0.585E-03
0.887E+02 0.153E+03 0.416E+01 -.909E+02 -.156E+03 -.462E+01 0.216E+01 0.278E+01 0.439E+00 0.552E-03 -.336E-03 -.431E-03
-.158E+03 0.680E+02 0.398E+02 0.162E+03 -.689E+02 -.403E+02 -.394E+01 0.899E+00 0.482E+00 -.394E-03 -.331E-03 0.228E-04
0.767E+02 -.712E+02 -.154E+03 -.777E+02 0.736E+02 0.156E+03 0.954E+00 -.235E+01 -.205E+01 -.137E-03 0.619E-05 0.513E-03
-.508E+02 -.145E+03 0.462E+02 0.513E+02 0.148E+03 -.469E+02 -.341E+00 -.362E+01 0.659E+00 -.871E-04 0.117E-04 0.274E-04
0.301E+01 0.447E+02 -.246E+02 -.266E+01 -.473E+02 0.262E+02 -.338E+00 0.266E+01 -.168E+01 0.255E-04 -.972E-04 -.155E-04
0.403E+02 0.203E+02 0.306E+02 -.425E+02 -.205E+02 -.326E+02 0.229E+01 0.256E+00 0.212E+01 0.238E-05 -.609E-04 -.443E-04
-.284E+02 0.228E+02 0.410E+02 0.296E+02 -.241E+02 -.439E+02 -.116E+01 0.127E+01 0.272E+01 0.148E-04 -.121E-03 -.294E-04
-.435E+02 0.870E+01 -.275E+02 0.457E+02 -.879E+01 0.300E+02 -.219E+01 0.639E-01 -.229E+01 0.423E-04 -.575E-04 0.119E-04
0.444E+02 -.853E+01 -.257E+02 -.472E+02 0.867E+01 0.267E+02 0.296E+01 -.206E+00 -.915E+00 0.158E-04 -.154E-04 0.178E-04
-.175E+02 -.220E+02 -.443E+02 0.195E+02 0.231E+02 0.465E+02 -.201E+01 -.110E+01 -.219E+01 -.237E-04 0.235E-04 0.200E-05
0.178E+02 -.354E+02 0.765E+01 -.206E+02 0.369E+02 -.707E+01 0.278E+01 -.144E+01 -.551E+00 0.179E-04 0.119E-03 0.800E-05
-.156E+02 -.190E+02 0.393E+02 0.165E+02 0.195E+02 -.422E+02 -.876E+00 -.570E+00 0.291E+01 -.187E-05 0.829E-04 -.199E-04
-.321E+02 -.252E+02 -.177E+02 0.342E+02 0.263E+02 0.197E+02 -.219E+01 -.101E+01 -.191E+01 -.426E-04 0.590E-04 -.110E-04
0.588E+02 -.884E+02 0.216E+02 -.632E+02 0.954E+02 -.234E+02 0.433E+01 -.697E+01 0.171E+01 -.187E-03 0.394E-03 -.166E-04
-----------------------------------------------------------------------------------------------
0.134E+02 -.298E+02 -.135E+02 -.568E-13 0.995E-13 -.711E-13 -.133E+02 0.298E+02 0.135E+02 -.385E-04 -.107E-02 0.496E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65327 2.56370 4.88332 0.013555 -0.009567 0.050599
5.48586 5.02244 4.20244 -0.017093 0.002762 -0.057054
2.91438 3.49297 6.76305 -0.024750 -0.031233 0.032499
2.69781 5.85488 5.60413 -0.006601 -0.051940 0.038805
3.25892 2.29512 5.69912 -0.099520 -0.030143 -0.028043
5.93822 3.47795 4.44879 -0.026662 -0.011491 0.019960
2.49739 5.05485 7.03882 -0.037931 0.025909 -0.037371
5.68650 6.64029 4.00122 0.135137 -0.016283 -0.098510
3.41559 1.04129 6.48728 0.007307 0.028428 -0.020401
2.16269 2.17001 4.69315 0.029021 0.012773 0.046297
6.47492 2.89842 3.19706 0.037884 -0.034365 -0.142355
6.96053 3.44686 5.52463 0.063382 -0.026088 0.125163
1.07172 5.15712 7.48221 0.087733 -0.059943 0.020815
3.43297 5.57499 8.07254 -0.034090 -0.000591 0.032133
4.40256 7.33249 4.25027 -0.044840 0.102254 0.032851
6.11480 6.91323 2.59808 0.035714 -0.005139 -0.030760
6.74791 7.13211 4.93069 -0.033316 0.030258 0.026096
2.18482 6.65649 5.43378 -0.084931 0.074400 -0.010723
-----------------------------------------------------------------------------------
total drift: 0.018048 -0.001414 0.009964
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3107988275 eV
energy without entropy= -90.3360201162 energy(sigma->0) = -90.31920592
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.983 0.004 4.221
2 1.231 2.986 0.004 4.221
3 1.234 2.981 0.005 4.219
4 1.244 2.953 0.010 4.207
5 0.669 0.955 0.311 1.935
6 0.669 0.966 0.319 1.953
7 0.673 0.960 0.301 1.934
8 0.687 0.981 0.206 1.874
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.975
User time (sec): 160.119
System time (sec): 0.856
Elapsed time (sec): 161.174
Maximum memory used (kb): 890228.
Average memory used (kb): N/A
Minor page faults: 173047
Major page faults: 0
Voluntary context switches: 3403