./iterations/neb0_image07_iter228_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 07:08:14
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 0.475 0.226 0.497- 6 1.64 5 1.64
2 0.596 0.460 0.426- 8 1.64 6 1.64
3 0.310 0.349 0.675- 5 1.65 7 1.65
4 0.351 0.551 0.500- 7 1.65 8 1.65
5 0.335 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.299 0.454- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.648- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.590 0.432- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.343 0.099 0.674- 5 1.48
10 0.223 0.201 0.485- 5 1.49
11 0.659 0.233 0.328- 6 1.49
12 0.717 0.287 0.563- 6 1.49
13 0.147 0.550 0.647- 7 1.49
14 0.367 0.579 0.757- 7 1.49
15 0.341 0.927 0.505- 18 0.75
16 0.470 0.633 0.293- 8 1.48
17 0.558 0.694 0.518- 8 1.49
18 0.313 0.871 0.547- 15 0.75
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)
0.475263520 0.225976330 0.496836990
0.596393530 0.459604660 0.426211290
0.309623110 0.348730790 0.674788860
0.350955490 0.551078100 0.500194490
0.335254650 0.214842240 0.581872070
0.615963370 0.298641060 0.453504320
0.291055830 0.510741630 0.648367700
0.496260130 0.589501160 0.432349990
0.343371610 0.099131870 0.673925750
0.223044180 0.200778090 0.485447210
0.659351620 0.232901230 0.327571330
0.716894470 0.286545060 0.562750270
0.147350260 0.550055440 0.647018380
0.367028220 0.579443380 0.756695520
0.341020320 0.926593160 0.505405660
0.470136270 0.633483550 0.293094700
0.558390400 0.693734670 0.518026060
0.312728920 0.870735400 0.546997150
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)
0.47526352 0.22597633 0.49683699
0.59639353 0.45960466 0.42621129
0.30962311 0.34873079 0.67478886
0.35095549 0.55107810 0.50019449
0.33525465 0.21484224 0.58187207
0.61596337 0.29864106 0.45350432
0.29105583 0.51074163 0.64836770
0.49626013 0.58950116 0.43234999
0.34337161 0.09913187 0.67392575
0.22304418 0.20077809 0.48544721
0.65935162 0.23290123 0.32757133
0.71689447 0.28654506 0.56275027
0.14735026 0.55005544 0.64701838
0.36702822 0.57944338 0.75669552
0.34102032 0.92659316 0.50540566
0.47013627 0.63348355 0.29309470
0.55839040 0.69373467 0.51802606
0.31272892 0.87073540 0.54699715
position of ions in cartesian coordinates (Angst):
4.75263520 2.25976330 4.96836990
5.96393530 4.59604660 4.26211290
3.09623110 3.48730790 6.74788860
3.50955490 5.51078100 5.00194490
3.35254650 2.14842240 5.81872070
6.15963370 2.98641060 4.53504320
2.91055830 5.10741630 6.48367700
4.96260130 5.89501160 4.32349990
3.43371610 0.99131870 6.73925750
2.23044180 2.00778090 4.85447210
6.59351620 2.32901230 3.27571330
7.16894470 2.86545060 5.62750270
1.47350260 5.50055440 6.47018380
3.67028220 5.79443380 7.56695520
3.41020320 9.26593160 5.05405660
4.70136270 6.33483550 2.93094700
5.58390400 6.93734670 5.18026060
3.12728920 8.70735400 5.46997150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4066 (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) : 0.3711556E+03 (-0.1432302E+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 = 1094.57663795
-Hartree energ DENC = -2886.23125507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14691142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00190585
eigenvalues EBANDS = -270.05960288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.15560356 eV
energy without entropy = 371.15750941 energy(sigma->0) = 371.15623885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3674070E+03 (-0.3554460E+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 = 1094.57663795
-Hartree energ DENC = -2886.23125507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14691142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01025968
eigenvalues EBANDS = -637.47872715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.74864482 eV
energy without entropy = 3.73838514 energy(sigma->0) = 3.74522493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1003378E+03 (-0.1000348E+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 = 1094.57663795
-Hartree energ DENC = -2886.23125507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14691142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01520581
eigenvalues EBANDS = -737.82150075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.58918264 eV
energy without entropy = -96.60438845 energy(sigma->0) = -96.59425125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4498692E+01 (-0.4486676E+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 = 1094.57663795
-Hartree energ DENC = -2886.23125507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14691142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01932457
eigenvalues EBANDS = -742.32431177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08787491 eV
energy without entropy = -101.10719948 energy(sigma->0) = -101.09431643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9049608E-01 (-0.9043699E-01)
number of electron 50.0000030 magnetization
augmentation part 2.6918174 magnetization
Broyden mixing:
rms(total) = 0.22632E+01 rms(broyden)= 0.22623E+01
rms(prec ) = 0.27652E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -2886.23125507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14691142
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01900328
eigenvalues EBANDS = -742.41448657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17837099 eV
energy without entropy = -101.19737427 energy(sigma->0) = -101.18470542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8605328E+01 (-0.3071161E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1226826 magnetization
Broyden mixing:
rms(total) = 0.11841E+01 rms(broyden)= 0.11838E+01
rms(prec ) = 0.13161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -2987.58485661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95328250
PAW double counting = 3149.76549775 -3088.14228206
entropy T*S EENTRO = 0.01972419
eigenvalues EBANDS = -637.79619776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57304284 eV
energy without entropy = -92.59276703 energy(sigma->0) = -92.57961757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8484825E+00 (-0.1735928E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0372359 magnetization
Broyden mixing:
rms(total) = 0.48010E+00 rms(broyden)= 0.48003E+00
rms(prec ) = 0.58367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.1157 1.4447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3013.83433187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10997228
PAW double counting = 4851.12115852 -4789.61678016
entropy T*S EENTRO = 0.01795514
eigenvalues EBANDS = -612.73432343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72456038 eV
energy without entropy = -91.74251552 energy(sigma->0) = -91.73054543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3739166E+00 (-0.5471706E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0577826 magnetization
Broyden mixing:
rms(total) = 0.16089E+00 rms(broyden)= 0.16087E+00
rms(prec ) = 0.21987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.1932 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3029.36810233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40295059
PAW double counting = 5622.81093625 -5561.31512738
entropy T*S EENTRO = 0.01580310
eigenvalues EBANDS = -598.10889320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35064382 eV
energy without entropy = -91.36644692 energy(sigma->0) = -91.35591152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8062106E-01 (-0.1301406E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0585825 magnetization
Broyden mixing:
rms(total) = 0.41989E-01 rms(broyden)= 0.41968E-01
rms(prec ) = 0.84640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
2.4357 1.0920 1.0920 1.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3045.08150186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40100113
PAW double counting = 5920.99981456 -5859.55966724
entropy T*S EENTRO = 0.01527670
eigenvalues EBANDS = -583.25673519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27002276 eV
energy without entropy = -91.28529946 energy(sigma->0) = -91.27511500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8682761E-02 (-0.3956157E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0490980 magnetization
Broyden mixing:
rms(total) = 0.28423E-01 rms(broyden)= 0.28413E-01
rms(prec ) = 0.51932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
2.4832 2.4832 0.9599 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3054.61103791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77207775
PAW double counting = 5933.85514275 -5872.42613239
entropy T*S EENTRO = 0.01579303
eigenvalues EBANDS = -574.07897239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26134000 eV
energy without entropy = -91.27713304 energy(sigma->0) = -91.26660435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4349099E-02 (-0.1097747E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0556093 magnetization
Broyden mixing:
rms(total) = 0.13974E-01 rms(broyden)= 0.13966E-01
rms(prec ) = 0.29581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6295
2.7550 1.8578 1.8578 0.9718 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3056.25971294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69896083
PAW double counting = 5856.06722094 -5794.59407984
entropy T*S EENTRO = 0.01604876
eigenvalues EBANDS = -572.40591600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26568910 eV
energy without entropy = -91.28173786 energy(sigma->0) = -91.27103869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3029022E-02 (-0.2532632E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0547225 magnetization
Broyden mixing:
rms(total) = 0.85882E-02 rms(broyden)= 0.85874E-02
rms(prec ) = 0.18008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7980
3.6860 2.5624 2.0463 1.1450 1.1450 0.9734 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3059.20553014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80260370
PAW double counting = 5877.56600740 -5816.09349265
entropy T*S EENTRO = 0.01586744
eigenvalues EBANDS = -569.56596300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26871812 eV
energy without entropy = -91.28458556 energy(sigma->0) = -91.27400727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3780940E-02 (-0.1371589E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0541158 magnetization
Broyden mixing:
rms(total) = 0.54930E-02 rms(broyden)= 0.54914E-02
rms(prec ) = 0.98161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7414
3.7206 2.4478 2.1136 0.9362 1.1478 1.1478 1.2087 1.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3060.80892789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80567284
PAW double counting = 5869.12673875 -5807.64910249
entropy T*S EENTRO = 0.01588511
eigenvalues EBANDS = -567.97455454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27249906 eV
energy without entropy = -91.28838417 energy(sigma->0) = -91.27779410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.3275196E-02 (-0.1024688E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0546617 magnetization
Broyden mixing:
rms(total) = 0.51605E-02 rms(broyden)= 0.51581E-02
rms(prec ) = 0.77473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8405
5.0832 2.5450 2.3455 1.1265 1.1265 0.9120 1.0752 1.1752 1.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.22304001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80533159
PAW double counting = 5873.31734507 -5811.84106177
entropy T*S EENTRO = 0.01626308
eigenvalues EBANDS = -567.56240137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27577426 eV
energy without entropy = -91.29203734 energy(sigma->0) = -91.28119529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1324873E-02 (-0.3903465E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0535099 magnetization
Broyden mixing:
rms(total) = 0.38416E-02 rms(broyden)= 0.38404E-02
rms(prec ) = 0.54957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8648
5.7844 2.7455 2.1489 1.9977 1.1360 1.1360 0.9540 0.9540 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.61915026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81702751
PAW double counting = 5879.39413211 -5817.92133879
entropy T*S EENTRO = 0.01618143
eigenvalues EBANDS = -567.17574028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27709913 eV
energy without entropy = -91.29328056 energy(sigma->0) = -91.28249294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1005760E-02 (-0.2071598E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0535160 magnetization
Broyden mixing:
rms(total) = 0.14634E-02 rms(broyden)= 0.14617E-02
rms(prec ) = 0.25259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
6.8548 3.1468 2.5488 1.9888 1.1683 1.1683 1.1642 1.0068 0.9351 0.9858
0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.59123321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80959645
PAW double counting = 5876.58086838 -5815.10731478
entropy T*S EENTRO = 0.01609256
eigenvalues EBANDS = -567.19790344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27810489 eV
energy without entropy = -91.29419745 energy(sigma->0) = -91.28346908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8497444E-03 (-0.1300145E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0538915 magnetization
Broyden mixing:
rms(total) = 0.14305E-02 rms(broyden)= 0.14297E-02
rms(prec ) = 0.19083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0029
7.1053 3.4543 2.5688 2.1567 1.6639 0.9743 0.9743 1.1479 1.1479 0.9673
0.9673 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.54055280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80618545
PAW double counting = 5875.62564013 -5814.15085910
entropy T*S EENTRO = 0.01603852
eigenvalues EBANDS = -567.24719599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27895464 eV
energy without entropy = -91.29499316 energy(sigma->0) = -91.28430081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2623563E-03 (-0.2180871E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0538344 magnetization
Broyden mixing:
rms(total) = 0.84175E-03 rms(broyden)= 0.84170E-03
rms(prec ) = 0.10793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0537
7.3614 4.0430 2.6303 2.5211 1.8099 1.0298 1.0298 1.1549 1.1549 1.0737
1.0737 0.9439 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.51413906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80467997
PAW double counting = 5874.34164779 -5812.86654945
entropy T*S EENTRO = 0.01607319
eigenvalues EBANDS = -567.27271858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27921699 eV
energy without entropy = -91.29529018 energy(sigma->0) = -91.28457472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1152321E-03 (-0.2622094E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0536987 magnetization
Broyden mixing:
rms(total) = 0.37337E-03 rms(broyden)= 0.37252E-03
rms(prec ) = 0.49302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0378
7.5438 4.3472 2.5444 2.5444 1.8970 1.0381 1.0381 1.4240 1.1430 1.1430
1.0187 1.0187 0.9145 0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.50514885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80444100
PAW double counting = 5874.51468962 -5813.03962257
entropy T*S EENTRO = 0.01610334
eigenvalues EBANDS = -567.28158391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27933223 eV
energy without entropy = -91.29543556 energy(sigma->0) = -91.28470001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2801784E-04 (-0.3037894E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0537141 magnetization
Broyden mixing:
rms(total) = 0.20728E-03 rms(broyden)= 0.20722E-03
rms(prec ) = 0.27913E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.7941 4.6168 2.7199 2.5009 1.9300 1.0564 1.0564 1.0978 1.0978 1.1806
1.1806 1.1706 0.8993 1.0484 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.50400199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80457253
PAW double counting = 5874.93429703 -5813.45932132
entropy T*S EENTRO = 0.01608728
eigenvalues EBANDS = -567.28278291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27936024 eV
energy without entropy = -91.29544753 energy(sigma->0) = -91.28472267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1157189E-04 (-0.1259118E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0537226 magnetization
Broyden mixing:
rms(total) = 0.11454E-03 rms(broyden)= 0.11447E-03
rms(prec ) = 0.16003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0990
7.9408 4.9155 2.8555 2.7305 1.9915 1.9915 1.0481 1.0481 1.5477 1.1558
1.1558 1.3418 1.0166 1.0166 0.8948 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.50592744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80470384
PAW double counting = 5874.89124224 -5813.41629978
entropy T*S EENTRO = 0.01608510
eigenvalues EBANDS = -567.28096491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27937182 eV
energy without entropy = -91.29545691 energy(sigma->0) = -91.28473351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1040757E-04 (-0.1567165E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0537175 magnetization
Broyden mixing:
rms(total) = 0.10143E-03 rms(broyden)= 0.10136E-03
rms(prec ) = 0.13042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0259
7.9986 5.0118 3.1102 2.6632 2.2573 1.9518 1.0502 1.0502 1.1692 1.1692
1.0972 1.0972 1.1241 1.1241 0.9305 0.9305 0.7053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.50724373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80475593
PAW double counting = 5874.89851829 -5813.42369975
entropy T*S EENTRO = 0.01608412
eigenvalues EBANDS = -567.27958625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27938222 eV
energy without entropy = -91.29546635 energy(sigma->0) = -91.28474360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2909019E-06 (-0.2913741E-07)
number of electron 50.0000024 magnetization
augmentation part 2.0537175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.57663795
-Hartree energ DENC = -3061.50753095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80477757
PAW double counting = 5874.94339836 -5813.46857280
entropy T*S EENTRO = 0.01608106
eigenvalues EBANDS = -567.27932491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27938251 eV
energy without entropy = -91.29546358 energy(sigma->0) = -91.28474287
--------------------------------------------------------------------------------------------------------
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 -79.7582 2 -79.7298 3 -79.6705 4 -79.7525 5 -93.1151
6 -93.1805 7 -93.1686 8 -93.1541 9 -39.6603 10 -39.6537
11 -39.6820 12 -39.6590 13 -39.7283 14 -39.7083 15 -40.5622
16 -39.7364 17 -39.7047 18 -40.5448
E-fermi : -5.7222 XC(G=0): -2.5790 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3415 2.00000
2 -23.8159 2.00000
3 -23.7918 2.00000
4 -23.2638 2.00000
5 -14.2426 2.00000
6 -13.0842 2.00000
7 -12.9941 2.00000
8 -11.0530 2.00000
9 -10.3563 2.00000
10 -9.6356 2.00000
11 -9.3557 2.00000
12 -9.3421 2.00000
13 -9.1779 2.00000
14 -8.9970 2.00000
15 -8.7380 2.00000
16 -8.6599 2.00000
17 -8.1041 2.00000
18 -7.6558 2.00000
19 -7.5453 2.00000
20 -7.2419 2.00000
21 -7.0507 2.00000
22 -6.8974 2.00000
23 -6.2710 2.00073
24 -6.1308 2.01389
25 -5.8795 1.97284
26 0.1744 0.00000
27 0.3594 0.00000
28 0.5205 0.00000
29 0.6007 0.00000
30 0.7410 0.00000
31 1.1641 0.00000
32 1.3871 0.00000
33 1.5134 0.00000
34 1.5452 0.00000
35 1.7605 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3420 2.00000
2 -23.8164 2.00000
3 -23.7922 2.00000
4 -23.2644 2.00000
5 -14.2429 2.00000
6 -13.0847 2.00000
7 -12.9945 2.00000
8 -11.0535 2.00000
9 -10.3549 2.00000
10 -9.6369 2.00000
11 -9.3555 2.00000
12 -9.3429 2.00000
13 -9.1803 2.00000
14 -8.9971 2.00000
15 -8.7372 2.00000
16 -8.6609 2.00000
17 -8.1043 2.00000
18 -7.6573 2.00000
19 -7.5468 2.00000
20 -7.2422 2.00000
21 -7.0516 2.00000
22 -6.8981 2.00000
23 -6.2710 2.00073
24 -6.1298 2.01411
25 -5.8849 1.98683
26 0.3005 0.00000
27 0.3293 0.00000
28 0.4947 0.00000
29 0.7202 0.00000
30 0.8043 0.00000
31 0.9330 0.00000
32 1.3098 0.00000
33 1.4735 0.00000
34 1.5071 0.00000
35 1.7541 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3419 2.00000
2 -23.8164 2.00000
3 -23.7922 2.00000
4 -23.2643 2.00000
5 -14.2422 2.00000
6 -13.0865 2.00000
7 -12.9953 2.00000
8 -11.0529 2.00000
9 -10.2811 2.00000
10 -9.7232 2.00000
11 -9.4956 2.00000
12 -9.3351 2.00000
13 -9.1782 2.00000
14 -8.8291 2.00000
15 -8.7394 2.00000
16 -8.6511 2.00000
17 -8.1251 2.00000
18 -7.6560 2.00000
19 -7.5451 2.00000
20 -7.2380 2.00000
21 -7.0637 2.00000
22 -6.9066 2.00000
23 -6.2667 2.00081
24 -6.1305 2.01397
25 -5.8827 1.98139
26 0.2405 0.00000
27 0.2912 0.00000
28 0.5168 0.00000
29 0.5809 0.00000
30 0.9556 0.00000
31 0.9779 0.00000
32 1.3648 0.00000
33 1.5660 0.00000
34 1.6759 0.00000
35 1.8383 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3419 2.00000
2 -23.8164 2.00000
3 -23.7923 2.00000
4 -23.2644 2.00000
5 -14.2428 2.00000
6 -13.0845 2.00000
7 -12.9944 2.00000
8 -11.0536 2.00000
9 -10.3562 2.00000
10 -9.6362 2.00000
11 -9.3562 2.00000
12 -9.3427 2.00000
13 -9.1784 2.00000
14 -8.9979 2.00000
15 -8.7388 2.00000
16 -8.6597 2.00000
17 -8.1049 2.00000
18 -7.6567 2.00000
19 -7.5460 2.00000
20 -7.2425 2.00000
21 -7.0500 2.00000
22 -6.8983 2.00000
23 -6.2732 2.00069
24 -6.1308 2.01390
25 -5.8813 1.97776
26 0.2319 0.00000
27 0.4604 0.00000
28 0.5069 0.00000
29 0.7065 0.00000
30 0.7290 0.00000
31 0.7859 0.00000
32 1.3440 0.00000
33 1.4613 0.00000
34 1.6896 0.00000
35 1.7311 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3418 2.00000
2 -23.8164 2.00000
3 -23.7923 2.00000
4 -23.2644 2.00000
5 -14.2422 2.00000
6 -13.0866 2.00000
7 -12.9953 2.00000
8 -11.0528 2.00000
9 -10.2793 2.00000
10 -9.7234 2.00000
11 -9.4959 2.00000
12 -9.3357 2.00000
13 -9.1799 2.00000
14 -8.8284 2.00000
15 -8.7382 2.00000
16 -8.6517 2.00000
17 -8.1246 2.00000
18 -7.6563 2.00000
19 -7.5455 2.00000
20 -7.2376 2.00000
21 -7.0641 2.00000
22 -6.9063 2.00000
23 -6.2660 2.00082
24 -6.1291 2.01429
25 -5.8875 1.99300
26 0.3135 0.00000
27 0.3348 0.00000
28 0.5034 0.00000
29 0.6282 0.00000
30 0.9380 0.00000
31 1.0479 0.00000
32 1.3954 0.00000
33 1.4259 0.00000
34 1.5234 0.00000
35 1.6449 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3420 2.00000
2 -23.8164 2.00000
3 -23.7922 2.00000
4 -23.2644 2.00000
5 -14.2422 2.00000
6 -13.0865 2.00000
7 -12.9953 2.00000
8 -11.0528 2.00000
9 -10.2808 2.00000
10 -9.7232 2.00000
11 -9.4958 2.00000
12 -9.3351 2.00000
13 -9.1784 2.00000
14 -8.8291 2.00000
15 -8.7394 2.00000
16 -8.6506 2.00000
17 -8.1254 2.00000
18 -7.6560 2.00000
19 -7.5452 2.00000
20 -7.2378 2.00000
21 -7.0626 2.00000
22 -6.9065 2.00000
23 -6.2681 2.00078
24 -6.1297 2.01415
25 -5.8838 1.98408
26 0.2142 0.00000
27 0.3400 0.00000
28 0.5635 0.00000
29 0.6612 0.00000
30 0.9356 0.00000
31 1.0960 0.00000
32 1.2726 0.00000
33 1.4421 0.00000
34 1.4979 0.00000
35 1.7318 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3419 2.00000
2 -23.8163 2.00000
3 -23.7923 2.00000
4 -23.2643 2.00000
5 -14.2429 2.00000
6 -13.0846 2.00000
7 -12.9945 2.00000
8 -11.0534 2.00000
9 -10.3546 2.00000
10 -9.6371 2.00000
11 -9.3557 2.00000
12 -9.3430 2.00000
13 -9.1802 2.00000
14 -8.9976 2.00000
15 -8.7372 2.00000
16 -8.6602 2.00000
17 -8.1048 2.00000
18 -7.6570 2.00000
19 -7.5466 2.00000
20 -7.2419 2.00000
21 -7.0505 2.00000
22 -6.8980 2.00000
23 -6.2725 2.00070
24 -6.1289 2.01433
25 -5.8863 1.99018
26 0.2759 0.00000
27 0.4108 0.00000
28 0.4953 0.00000
29 0.7465 0.00000
30 0.9140 0.00000
31 0.9602 0.00000
32 1.1617 0.00000
33 1.4064 0.00000
34 1.6018 0.00000
35 1.6964 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3415 2.00000
2 -23.8160 2.00000
3 -23.7919 2.00000
4 -23.2640 2.00000
5 -14.2420 2.00000
6 -13.0865 2.00000
7 -12.9950 2.00000
8 -11.0524 2.00000
9 -10.2788 2.00000
10 -9.7231 2.00000
11 -9.4958 2.00000
12 -9.3353 2.00000
13 -9.1799 2.00000
14 -8.8280 2.00000
15 -8.7378 2.00000
16 -8.6508 2.00000
17 -8.1247 2.00000
18 -7.6556 2.00000
19 -7.5451 2.00000
20 -7.2364 2.00000
21 -7.0625 2.00000
22 -6.9056 2.00000
23 -6.2669 2.00081
24 -6.1276 2.01466
25 -5.8882 1.99456
26 0.2514 0.00000
27 0.3813 0.00000
28 0.5393 0.00000
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30 1.0832 0.00000
31 1.2009 0.00000
32 1.3658 0.00000
33 1.4348 0.00000
34 1.5143 0.00000
35 1.7051 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
13.693 -16.779 -0.030 -0.021 -0.000 0.038 0.026 0.001
-16.779 20.590 0.038 0.027 0.001 -0.048 -0.033 -0.001
-0.030 0.038 -10.256 0.013 -0.040 12.670 -0.017 0.053
-0.021 0.027 0.013 -10.262 0.061 -0.017 12.678 -0.082
-0.000 0.001 -0.040 0.061 -10.367 0.053 -0.082 12.819
0.038 -0.048 12.670 -0.017 0.053 -15.572 0.023 -0.072
0.026 -0.033 -0.017 12.678 -0.082 0.023 -15.583 0.110
0.001 -0.001 0.053 -0.082 12.819 -0.072 0.110 -15.772
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.104 0.070 0.000 0.042 0.028 0.000
0.579 0.140 0.097 0.067 0.001 0.019 0.013 0.000
0.104 0.097 2.253 -0.030 0.078 0.271 -0.018 0.054
0.070 0.067 -0.030 2.290 -0.121 -0.018 0.284 -0.084
0.000 0.001 0.078 -0.121 2.486 0.054 -0.084 0.425
0.042 0.019 0.271 -0.018 0.054 0.036 -0.006 0.016
0.028 0.013 -0.018 0.284 -0.084 -0.006 0.041 -0.024
0.000 0.000 0.054 -0.084 0.425 0.016 -0.024 0.081
------------------------ 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 327.38745 1156.55919 -389.37210 -75.98394 -144.19291 -680.25190
Hartree 981.18030 1627.66075 452.66505 -55.53109 -92.57137 -442.40896
E(xc) -204.44638 -204.00958 -204.84043 0.03056 -0.18167 -0.60858
Local -1883.53904 -3344.80618 -653.98546 132.34052 229.24850 1099.39167
n-local 14.86349 14.68023 15.87396 -0.70017 0.76938 1.05419
augment 7.40517 6.96136 7.89068 0.07638 0.14890 0.70714
Kinetic 746.63333 733.06876 761.19141 -0.14656 6.84142 21.84177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9826117 -2.3524159 -3.0438329 0.0857065 0.0622436 -0.2746716
in kB -4.7786728 -3.7689874 -4.8767601 0.1373171 0.0997252 -0.4400727
external PRESSURE = -4.4748068 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.175E+03 0.585E+02 0.377E+02 -.187E+03 -.670E+02 0.177E+00 0.122E+02 0.858E+01 0.118E-03 -.892E-06 -.431E-04
-.185E+03 -.656E+02 0.970E+02 0.201E+03 0.715E+02 -.103E+03 -.159E+02 -.589E+01 0.651E+01 0.165E-03 0.300E-04 -.119E-03
0.960E+02 0.521E+02 -.205E+03 -.969E+02 -.576E+02 0.228E+03 0.901E+00 0.564E+01 -.230E+02 -.188E-03 0.304E-04 0.383E-04
0.130E+03 -.124E+03 0.842E+02 -.146E+03 0.125E+03 -.997E+02 0.166E+02 -.846E+00 0.155E+02 0.920E-04 0.161E-03 -.376E-04
0.102E+03 0.146E+03 -.193E+02 -.105E+03 -.149E+03 0.196E+02 0.268E+01 0.273E+01 -.193E+00 -.210E-03 -.949E-04 0.134E-03
-.164E+03 0.882E+02 0.380E+02 0.167E+03 -.898E+02 -.383E+02 -.309E+01 0.165E+01 0.370E+00 0.175E-03 0.547E-03 -.159E-03
0.102E+03 -.107E+03 -.125E+03 -.103E+03 0.109E+03 0.127E+03 0.763E+00 -.237E+01 -.178E+01 -.208E-04 0.814E-04 0.107E-03
-.528E+02 -.159E+03 0.806E+02 0.533E+02 0.162E+03 -.813E+02 -.537E+00 -.311E+01 0.593E+00 0.316E-03 -.288E-03 -.603E-04
0.625E+01 0.401E+02 -.327E+02 -.605E+01 -.426E+02 0.348E+02 -.169E+00 0.254E+01 -.201E+01 -.160E-04 -.324E-04 0.183E-04
0.439E+02 0.195E+02 0.277E+02 -.463E+02 -.199E+02 -.298E+02 0.241E+01 0.298E+00 0.205E+01 -.158E-04 -.807E-05 0.101E-04
-.268E+02 0.260E+02 0.416E+02 0.278E+02 -.274E+02 -.443E+02 -.917E+00 0.142E+01 0.272E+01 0.372E-05 0.262E-04 -.820E-05
-.437E+02 0.124E+02 -.284E+02 0.458E+02 -.128E+02 0.307E+02 -.214E+01 0.230E+00 -.230E+01 0.123E-06 0.335E-04 -.154E-04
0.491E+02 -.196E+02 -.114E+02 -.521E+02 0.203E+02 0.114E+02 0.306E+01 -.859E+00 0.456E-01 0.407E-05 0.388E-06 0.249E-04
-.110E+02 -.288E+02 -.461E+02 0.125E+02 0.303E+02 0.483E+02 -.161E+01 -.143E+01 -.231E+01 -.362E-05 0.212E-04 0.273E-04
-.523E+00 -.832E+01 0.150E+02 0.241E+01 0.119E+02 -.178E+02 -.190E+01 -.373E+01 0.279E+01 0.560E-05 -.210E-04 0.222E-04
0.280E+01 -.256E+02 0.490E+02 -.337E+01 0.267E+02 -.521E+02 0.570E+00 -.936E+00 0.303E+01 0.247E-04 -.764E-05 -.116E-05
-.275E+02 -.414E+02 -.170E+02 0.290E+02 0.437E+02 0.188E+02 -.132E+01 -.224E+01 -.186E+01 -.144E-04 -.157E-04 -.182E-04
0.163E+02 0.102E+02 -.122E+02 -.182E+02 -.139E+02 0.149E+02 0.190E+01 0.373E+01 -.280E+01 0.257E-04 0.189E-04 0.376E-05
-----------------------------------------------------------------------------------------------
-.150E+01 -.907E+01 -.598E+01 0.426E-13 -.355E-13 -.604E-13 0.148E+01 0.907E+01 0.600E+01 0.460E-03 0.481E-03 -.765E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75264 2.25976 4.96837 0.014184 0.029553 0.053940
5.96394 4.59605 4.26211 -0.081974 -0.078963 0.030335
3.09623 3.48731 6.74789 -0.037188 0.183213 -0.113862
3.50955 5.51078 5.00194 0.021768 -0.026382 0.007588
3.35255 2.14842 5.81872 -0.035063 0.059488 0.131115
6.15963 2.98641 4.53504 0.019514 0.009522 0.001636
2.91056 5.10742 6.48368 -0.051389 -0.055860 0.113323
4.96260 5.89501 4.32350 -0.032861 -0.006381 -0.019509
3.43372 0.99132 6.73926 0.037290 0.034348 0.057337
2.23044 2.00778 4.85447 0.000309 -0.045873 -0.083446
6.59352 2.32901 3.27571 0.066531 0.031259 0.001000
7.16894 2.86545 5.62750 -0.055604 -0.090287 -0.040299
1.47350 5.50055 6.47018 0.046977 -0.113339 0.047934
3.67028 5.79443 7.56696 -0.024069 0.046391 -0.043869
3.41020 9.26593 5.05406 -0.014232 -0.112871 -0.022192
4.70136 6.33484 2.93095 -0.006349 0.078953 0.002215
5.58390 6.93735 5.18026 0.127399 0.058911 -0.061082
3.12729 8.70735 5.46997 0.004758 -0.001681 -0.062161
-----------------------------------------------------------------------------------
total drift: -0.015330 0.005502 0.022587
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2793825139 eV
energy without entropy= -91.2954635767 energy(sigma->0) = -91.28474287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.217
2 1.235 2.976 0.005 4.216
3 1.240 2.962 0.006 4.207
4 1.240 2.965 0.006 4.210
5 0.674 0.957 0.305 1.936
6 0.671 0.952 0.307 1.930
7 0.674 0.956 0.299 1.930
8 0.675 0.958 0.305 1.938
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.307
User time (sec): 159.315
System time (sec): 0.992
Elapsed time (sec): 160.490
Maximum memory used (kb): 884716.
Average memory used (kb): N/A
Minor page faults: 168350
Major page faults: 0
Voluntary context switches: 2871