./iterations/neb0_image02_iter151_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 03:31:49
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 0.248 0.488- 6 1.64 5 1.65
2 0.530 0.483 0.371- 6 1.64 8 1.65
3 0.321 0.365 0.686- 5 1.64 7 1.65
4 0.270 0.620 0.601- 18 0.97 7 1.65
5 0.329 0.240 0.579- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.587 0.341 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.510 0.723- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.547 0.646 0.366- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.113 0.656- 5 1.49
10 0.211 0.244 0.488- 5 1.49
11 0.652 0.266 0.320- 6 1.48
12 0.684 0.370 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.49
14 0.323 0.558 0.846- 7 1.49
15 0.416 0.705 0.328- 8 1.49
16 0.652 0.684 0.266- 8 1.49
17 0.588 0.701 0.500- 8 1.50
18 0.341 0.686 0.602- 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)
0.464944530 0.247924690 0.487565630
0.529702990 0.482773120 0.371491670
0.321329420 0.364821130 0.685884300
0.269525380 0.620030770 0.600511750
0.328649890 0.239860420 0.579359700
0.587055430 0.340955520 0.430332810
0.253623650 0.510203070 0.723115790
0.547357470 0.646421700 0.365775430
0.334687080 0.112607770 0.656049470
0.211014280 0.243586130 0.487656880
0.651553750 0.266408460 0.319584610
0.684331740 0.370181470 0.539421970
0.107266640 0.492239180 0.741200970
0.322754580 0.557560990 0.846281370
0.415775670 0.705242030 0.328395760
0.651917850 0.684324080 0.266208800
0.587523290 0.701167460 0.499778950
0.341072440 0.686209950 0.602442250
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)
0.46494453 0.24792469 0.48756563
0.52970299 0.48277312 0.37149167
0.32132942 0.36482113 0.68588430
0.26952538 0.62003077 0.60051175
0.32864989 0.23986042 0.57935970
0.58705543 0.34095552 0.43033281
0.25362365 0.51020307 0.72311579
0.54735747 0.64642170 0.36577543
0.33468708 0.11260777 0.65604947
0.21101428 0.24358613 0.48765688
0.65155375 0.26640846 0.31958461
0.68433174 0.37018147 0.53942197
0.10726664 0.49223918 0.74120097
0.32275458 0.55756099 0.84628137
0.41577567 0.70524203 0.32839576
0.65191785 0.68432408 0.26620880
0.58752329 0.70116746 0.49977895
0.34107244 0.68620995 0.60244225
position of ions in cartesian coordinates (Angst):
4.64944530 2.47924690 4.87565630
5.29702990 4.82773120 3.71491670
3.21329420 3.64821130 6.85884300
2.69525380 6.20030770 6.00511750
3.28649890 2.39860420 5.79359700
5.87055430 3.40955520 4.30332810
2.53623650 5.10203070 7.23115790
5.47357470 6.46421700 3.65775430
3.34687080 1.12607770 6.56049470
2.11014280 2.43586130 4.87656880
6.51553750 2.66408460 3.19584610
6.84331740 3.70181470 5.39421970
1.07266640 4.92239180 7.41200970
3.22754580 5.57560990 8.46281370
4.15775670 7.05242030 3.28395760
6.51917850 6.84324080 2.66208800
5.87523290 7.01167460 4.99778950
3.41072440 6.86209950 6.02442250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
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) : 0.3636811E+03 (-0.1432694E+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 = 866.96971909
-Hartree energ DENC = -2661.99095693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82344689
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00286386
eigenvalues EBANDS = -273.84882574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.68106516 eV
energy without entropy = 363.67820130 energy(sigma->0) = 363.68011054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3609755E+03 (-0.3479393E+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 = 866.96971909
-Hartree energ DENC = -2661.99095693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82344689
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00909272
eigenvalues EBANDS = -634.83057073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.70554903 eV
energy without entropy = 2.69645631 energy(sigma->0) = 2.70251812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9825179E+02 (-0.9791808E+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 = 866.96971909
-Hartree energ DENC = -2661.99095693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82344689
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02086141
eigenvalues EBANDS = -733.09412970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54624125 eV
energy without entropy = -95.56710266 energy(sigma->0) = -95.55319505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4643504E+01 (-0.4632037E+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 = 866.96971909
-Hartree energ DENC = -2661.99095693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82344689
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02675688
eigenvalues EBANDS = -737.74352924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18974532 eV
energy without entropy = -100.21650220 energy(sigma->0) = -100.19866428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9120314E-01 (-0.9117158E-01)
number of electron 50.0000119 magnetization
augmentation part 2.6693922 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2661.99095693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82344689
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02633007
eigenvalues EBANDS = -737.83430558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28094847 eV
energy without entropy = -100.30727854 energy(sigma->0) = -100.28972516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8606767E+01 (-0.3093498E+01)
number of electron 50.0000100 magnetization
augmentation part 2.1063766 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
1.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2764.88346701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57971959
PAW double counting = 3100.85616728 -3039.26633970
entropy T*S EENTRO = 0.02274430
eigenvalues EBANDS = -631.58787580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67418106 eV
energy without entropy = -91.69692536 energy(sigma->0) = -91.68176249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8135885E+00 (-0.1833052E+00)
number of electron 50.0000097 magnetization
augmentation part 2.0192060 magnetization
Broyden mixing:
rms(total) = 0.48413E+00 rms(broyden)= 0.48406E+00
rms(prec ) = 0.59069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1427 1.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2790.93136942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65996082
PAW double counting = 4720.77215295 -4659.28943210
entropy T*S EENTRO = 0.02126824
eigenvalues EBANDS = -606.69804332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86059255 eV
energy without entropy = -90.88186079 energy(sigma->0) = -90.86768197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3812291E+00 (-0.5614649E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0431305 magnetization
Broyden mixing:
rms(total) = 0.16859E+00 rms(broyden)= 0.16858E+00
rms(prec ) = 0.22973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2029 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2805.76944331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88946631
PAW double counting = 5429.08121286 -5367.59812797
entropy T*S EENTRO = 0.02053283
eigenvalues EBANDS = -592.70787449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47936348 eV
energy without entropy = -90.49989632 energy(sigma->0) = -90.48620776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8647635E-01 (-0.1368618E-01)
number of electron 50.0000098 magnetization
augmentation part 2.0462652 magnetization
Broyden mixing:
rms(total) = 0.43199E-01 rms(broyden)= 0.43175E-01
rms(prec ) = 0.85907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
2.3755 1.1065 1.1065 1.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2821.86052096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92638211
PAW double counting = 5739.28328028 -5677.85722683
entropy T*S EENTRO = 0.02016957
eigenvalues EBANDS = -577.50984160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39288714 eV
energy without entropy = -90.41305671 energy(sigma->0) = -90.39961033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5753560E-02 (-0.4885772E-02)
number of electron 50.0000098 magnetization
augmentation part 2.0351845 magnetization
Broyden mixing:
rms(total) = 0.32761E-01 rms(broyden)= 0.32747E-01
rms(prec ) = 0.55000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.2520 2.2520 0.9065 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2830.67705135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29784384
PAW double counting = 5775.91008123 -5714.49842495
entropy T*S EENTRO = 0.01968680
eigenvalues EBANDS = -569.04413944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38713358 eV
energy without entropy = -90.40682038 energy(sigma->0) = -90.39369584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3362074E-02 (-0.7092791E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0373148 magnetization
Broyden mixing:
rms(total) = 0.14437E-01 rms(broyden)= 0.14436E-01
rms(prec ) = 0.33417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
2.6719 1.9434 1.0893 1.0893 1.2273 1.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2831.49290781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24296141
PAW double counting = 5724.54055250 -5663.09670761
entropy T*S EENTRO = 0.01972721
eigenvalues EBANDS = -568.20899164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39049565 eV
energy without entropy = -90.41022286 energy(sigma->0) = -90.39707139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3296140E-02 (-0.7750028E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0420263 magnetization
Broyden mixing:
rms(total) = 0.13513E-01 rms(broyden)= 0.13501E-01
rms(prec ) = 0.24103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
2.6343 2.6343 0.9636 1.1371 1.1371 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2833.92642769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31225124
PAW double counting = 5721.47792973 -5660.01956036
entropy T*S EENTRO = 0.01960249
eigenvalues EBANDS = -565.86245748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39379179 eV
energy without entropy = -90.41339428 energy(sigma->0) = -90.40032596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 973
total energy-change (2. order) :-0.2668868E-02 (-0.1847561E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0406508 magnetization
Broyden mixing:
rms(total) = 0.83449E-02 rms(broyden)= 0.83433E-02
rms(prec ) = 0.15451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6387
3.2982 2.5800 2.0141 0.9222 1.0826 1.0826 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2834.85195068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29843453
PAW double counting = 5701.03682006 -5639.57568603
entropy T*S EENTRO = 0.01949982
eigenvalues EBANDS = -564.92844863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39646066 eV
energy without entropy = -90.41596048 energy(sigma->0) = -90.40296060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3017265E-02 (-0.1311234E-03)
number of electron 50.0000098 magnetization
augmentation part 2.0392241 magnetization
Broyden mixing:
rms(total) = 0.63160E-02 rms(broyden)= 0.63131E-02
rms(prec ) = 0.98156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
4.3135 2.4168 2.4168 1.1332 1.1332 1.0496 0.8938 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.33648721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33757568
PAW double counting = 5712.37100562 -5650.91082697
entropy T*S EENTRO = 0.01938148
eigenvalues EBANDS = -563.48499681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39947792 eV
energy without entropy = -90.41885941 energy(sigma->0) = -90.40593842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2114512E-02 (-0.4027408E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0381468 magnetization
Broyden mixing:
rms(total) = 0.48654E-02 rms(broyden)= 0.48642E-02
rms(prec ) = 0.71220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7655
5.0919 2.6574 2.3741 1.4244 1.0476 1.0476 1.0592 1.0592 0.9466 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.90420563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35339118
PAW double counting = 5717.60779183 -5656.15040756
entropy T*S EENTRO = 0.01935490
eigenvalues EBANDS = -562.93238744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40159244 eV
energy without entropy = -90.42094734 energy(sigma->0) = -90.40804407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1465843E-02 (-0.7808353E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0401841 magnetization
Broyden mixing:
rms(total) = 0.33120E-02 rms(broyden)= 0.33073E-02
rms(prec ) = 0.46983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
5.9224 2.8980 2.6406 1.7913 1.0130 1.0130 1.1333 1.1333 1.1279 0.9337
0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.81551552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33678185
PAW double counting = 5711.42910626 -5649.96684408
entropy T*S EENTRO = 0.01937830
eigenvalues EBANDS = -563.01083538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40305828 eV
energy without entropy = -90.42243658 energy(sigma->0) = -90.40951771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8307254E-03 (-0.1388476E-04)
number of electron 50.0000098 magnetization
augmentation part 2.0401587 magnetization
Broyden mixing:
rms(total) = 0.23943E-02 rms(broyden)= 0.23940E-02
rms(prec ) = 0.30257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8671
6.4252 3.0539 2.4070 2.2428 1.0264 1.0264 1.1291 1.1291 1.0618 0.9093
0.9975 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.88211566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33654622
PAW double counting = 5713.51748949 -5652.05577421
entropy T*S EENTRO = 0.01937151
eigenvalues EBANDS = -562.94427663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40388900 eV
energy without entropy = -90.42326052 energy(sigma->0) = -90.41034618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2595268E-03 (-0.7686037E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0399253 magnetization
Broyden mixing:
rms(total) = 0.92723E-03 rms(broyden)= 0.92597E-03
rms(prec ) = 0.12721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9354
6.8871 3.3686 2.4209 2.4209 1.6621 1.0426 1.0426 1.1994 1.1994 1.0655
1.0655 0.8932 0.8932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.83257910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33320126
PAW double counting = 5713.70571607 -5652.24372737
entropy T*S EENTRO = 0.01935343
eigenvalues EBANDS = -562.99098310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40414853 eV
energy without entropy = -90.42350196 energy(sigma->0) = -90.41059968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1729315E-03 (-0.4064238E-05)
number of electron 50.0000098 magnetization
augmentation part 2.0394507 magnetization
Broyden mixing:
rms(total) = 0.72611E-03 rms(broyden)= 0.72526E-03
rms(prec ) = 0.93555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9286
7.2573 3.9819 2.6213 2.2630 1.5833 1.0434 1.0434 1.1668 1.1668 1.1035
1.1035 0.9504 0.8577 0.8577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.86622307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33578290
PAW double counting = 5715.74239139 -5654.28111231
entropy T*S EENTRO = 0.01933209
eigenvalues EBANDS = -562.95936275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40432146 eV
energy without entropy = -90.42365355 energy(sigma->0) = -90.41076549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1603780E-04 (-0.4101380E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0395208 magnetization
Broyden mixing:
rms(total) = 0.51561E-03 rms(broyden)= 0.51555E-03
rms(prec ) = 0.64981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
7.4549 4.0614 2.6023 2.0403 2.0403 1.2268 1.2268 1.0715 1.0715 1.1435
1.1435 0.9681 0.9045 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.85512886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33499283
PAW double counting = 5715.33635907 -5653.87490171
entropy T*S EENTRO = 0.01934421
eigenvalues EBANDS = -562.96987333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40433750 eV
energy without entropy = -90.42368171 energy(sigma->0) = -90.41078557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3922701E-04 (-0.7333583E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0395472 magnetization
Broyden mixing:
rms(total) = 0.50243E-03 rms(broyden)= 0.50228E-03
rms(prec ) = 0.64024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9376
7.7053 4.3410 2.5745 2.5745 2.2530 1.5283 1.0455 1.0455 1.0582 1.0582
1.0809 1.0809 0.9573 0.9573 0.8934 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.85325541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33530825
PAW double counting = 5714.83126496 -5653.36999508
entropy T*S EENTRO = 0.01935570
eigenvalues EBANDS = -562.97192543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40437673 eV
energy without entropy = -90.42373242 energy(sigma->0) = -90.41082863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1696806E-04 (-0.3053376E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0395812 magnetization
Broyden mixing:
rms(total) = 0.26931E-03 rms(broyden)= 0.26926E-03
rms(prec ) = 0.34289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
7.7661 4.6895 2.8018 2.7360 2.1709 1.6813 1.0774 1.0774 1.0436 1.0436
1.1072 1.1072 0.9919 0.9919 0.8855 0.8855 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.84183993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33472574
PAW double counting = 5714.25867168 -5652.79727725
entropy T*S EENTRO = 0.01935236
eigenvalues EBANDS = -562.98289657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40439370 eV
energy without entropy = -90.42374605 energy(sigma->0) = -90.41084448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3500988E-05 (-0.4363361E-06)
number of electron 50.0000098 magnetization
augmentation part 2.0395812 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 866.96971909
-Hartree energ DENC = -2836.83499690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33431330
PAW double counting = 5714.15157822 -5652.69002546
entropy T*S EENTRO = 0.01934576
eigenvalues EBANDS = -562.98948240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40439720 eV
energy without entropy = -90.42374296 energy(sigma->0) = -90.41084578
--------------------------------------------------------------------------------------------------------
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 -79.6898 2 -79.6919 3 -79.6493 4 -79.6408 5 -93.1289
6 -93.0845 7 -92.9823 8 -92.8188 9 -39.6940 10 -39.6257
11 -39.6212 12 -39.6196 13 -39.5749 14 -39.6276 15 -39.7339
16 -39.7663 17 -39.8028 18 -43.9304
E-fermi : -5.7878 XC(G=0): -2.6637 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9974 2.00000
3 -23.6666 2.00000
4 -23.3446 2.00000
5 -14.0684 2.00000
6 -13.3768 2.00000
7 -12.6210 2.00000
8 -11.5904 2.00000
9 -10.5536 2.00000
10 -9.7631 2.00000
11 -9.4482 2.00000
12 -9.3092 2.00000
13 -8.9914 2.00000
14 -8.6041 2.00000
15 -8.4789 2.00000
16 -8.1860 2.00000
17 -7.9021 2.00000
18 -7.6439 2.00000
19 -7.1150 2.00000
20 -6.8452 2.00000
21 -6.7067 2.00000
22 -6.5315 2.00000
23 -6.4529 2.00003
24 -6.1470 2.02918
25 -5.9432 1.96787
26 -0.0453 0.00000
27 0.0798 0.00000
28 0.5331 0.00000
29 0.6071 0.00000
30 0.7040 0.00000
31 1.1210 0.00000
32 1.4040 0.00000
33 1.5237 0.00000
34 1.5602 0.00000
35 1.7196 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9979 2.00000
3 -23.6671 2.00000
4 -23.3452 2.00000
5 -14.0686 2.00000
6 -13.3771 2.00000
7 -12.6215 2.00000
8 -11.5906 2.00000
9 -10.5532 2.00000
10 -9.7630 2.00000
11 -9.4508 2.00000
12 -9.3095 2.00000
13 -8.9911 2.00000
14 -8.6047 2.00000
15 -8.4788 2.00000
16 -8.1857 2.00000
17 -7.9029 2.00000
18 -7.6445 2.00000
19 -7.1179 2.00000
20 -6.8464 2.00000
21 -6.7077 2.00000
22 -6.5318 2.00000
23 -6.4556 2.00002
24 -6.1409 2.03157
25 -5.9492 1.98369
26 0.0382 0.00000
27 0.1096 0.00000
28 0.5336 0.00000
29 0.6515 0.00000
30 0.7518 0.00000
31 0.8892 0.00000
32 1.2692 0.00000
33 1.4446 0.00000
34 1.6679 0.00000
35 1.7295 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9979 2.00000
3 -23.6672 2.00000
4 -23.3452 2.00000
5 -14.0681 2.00000
6 -13.3768 2.00000
7 -12.6230 2.00000
8 -11.5910 2.00000
9 -10.5508 2.00000
10 -9.7634 2.00000
11 -9.4490 2.00000
12 -9.3122 2.00000
13 -8.9913 2.00000
14 -8.6037 2.00000
15 -8.4811 2.00000
16 -8.1881 2.00000
17 -7.9044 2.00000
18 -7.6430 2.00000
19 -7.1150 2.00000
20 -6.8455 2.00000
21 -6.7066 2.00000
22 -6.5367 2.00000
23 -6.4511 2.00003
24 -6.1475 2.02898
25 -5.9391 1.95607
26 -0.0271 0.00000
27 0.1048 0.00000
28 0.5089 0.00000
29 0.6208 0.00000
30 0.9034 0.00000
31 0.9992 0.00000
32 1.0712 0.00000
33 1.4849 0.00000
34 1.6059 0.00000
35 1.6619 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1952 2.00000
2 -23.9980 2.00000
3 -23.6670 2.00000
4 -23.3451 2.00000
5 -14.0687 2.00000
6 -13.3769 2.00000
7 -12.6215 2.00000
8 -11.5910 2.00000
9 -10.5535 2.00000
10 -9.7638 2.00000
11 -9.4491 2.00000
12 -9.3102 2.00000
13 -8.9911 2.00000
14 -8.6040 2.00000
15 -8.4793 2.00000
16 -8.1868 2.00000
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20 -6.8434 2.00000
21 -6.7072 2.00000
22 -6.5319 2.00000
23 -6.4552 2.00003
24 -6.1478 2.02886
25 -5.9442 1.97060
26 0.0299 0.00000
27 0.1161 0.00000
28 0.5062 0.00000
29 0.6227 0.00000
30 0.7336 0.00000
31 1.0162 0.00000
32 1.1987 0.00000
33 1.4690 0.00000
34 1.6035 0.00000
35 1.6562 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9979 2.00000
3 -23.6671 2.00000
4 -23.3451 2.00000
5 -14.0682 2.00000
6 -13.3768 2.00000
7 -12.6230 2.00000
8 -11.5908 2.00000
9 -10.5501 2.00000
10 -9.7629 2.00000
11 -9.4511 2.00000
12 -9.3118 2.00000
13 -8.9906 2.00000
14 -8.6037 2.00000
15 -8.4808 2.00000
16 -8.1874 2.00000
17 -7.9048 2.00000
18 -7.6426 2.00000
19 -7.1170 2.00000
20 -6.8460 2.00000
21 -6.7064 2.00000
22 -6.5362 2.00000
23 -6.4530 2.00003
24 -6.1406 2.03169
25 -5.9442 1.97060
26 0.0350 0.00000
27 0.1250 0.00000
28 0.5608 0.00000
29 0.6850 0.00000
30 0.8121 0.00000
31 0.9947 0.00000
32 1.1669 0.00000
33 1.3012 0.00000
34 1.4963 0.00000
35 1.6437 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9979 2.00000
3 -23.6670 2.00000
4 -23.3452 2.00000
5 -14.0682 2.00000
6 -13.3766 2.00000
7 -12.6231 2.00000
8 -11.5911 2.00000
9 -10.5503 2.00000
10 -9.7636 2.00000
11 -9.4493 2.00000
12 -9.3126 2.00000
13 -8.9904 2.00000
14 -8.6032 2.00000
15 -8.4811 2.00000
16 -8.1884 2.00000
17 -7.9049 2.00000
18 -7.6428 2.00000
19 -7.1163 2.00000
20 -6.8430 2.00000
21 -6.7060 2.00000
22 -6.5365 2.00000
23 -6.4529 2.00003
24 -6.1478 2.02887
25 -5.9391 1.95611
26 0.0143 0.00000
27 0.1443 0.00000
28 0.5272 0.00000
29 0.6592 0.00000
30 0.8176 0.00000
31 1.0290 0.00000
32 1.1435 0.00000
33 1.3040 0.00000
34 1.5229 0.00000
35 1.6615 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1952 2.00000
2 -23.9979 2.00000
3 -23.6670 2.00000
4 -23.3453 2.00000
5 -14.0687 2.00000
6 -13.3769 2.00000
7 -12.6216 2.00000
8 -11.5908 2.00000
9 -10.5528 2.00000
10 -9.7633 2.00000
11 -9.4511 2.00000
12 -9.3098 2.00000
13 -8.9903 2.00000
14 -8.6038 2.00000
15 -8.4787 2.00000
16 -8.1861 2.00000
17 -7.9032 2.00000
18 -7.6448 2.00000
19 -7.1192 2.00000
20 -6.8440 2.00000
21 -6.7073 2.00000
22 -6.5320 2.00000
23 -6.4570 2.00002
24 -6.1410 2.03155
25 -5.9490 1.98321
26 0.0650 0.00000
27 0.1625 0.00000
28 0.5772 0.00000
29 0.6480 0.00000
30 0.7902 0.00000
31 0.9709 0.00000
32 1.2314 0.00000
33 1.3152 0.00000
34 1.4442 0.00000
35 1.6668 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9975 2.00000
3 -23.6667 2.00000
4 -23.3448 2.00000
5 -14.0681 2.00000
6 -13.3765 2.00000
7 -12.6229 2.00000
8 -11.5906 2.00000
9 -10.5494 2.00000
10 -9.7629 2.00000
11 -9.4511 2.00000
12 -9.3120 2.00000
13 -8.9894 2.00000
14 -8.6026 2.00000
15 -8.4802 2.00000
16 -8.1872 2.00000
17 -7.9048 2.00000
18 -7.6421 2.00000
19 -7.1178 2.00000
20 -6.8431 2.00000
21 -6.7053 2.00000
22 -6.5361 2.00000
23 -6.4541 2.00003
24 -6.1401 2.03190
25 -5.9436 1.96902
26 0.0763 0.00000
27 0.1586 0.00000
28 0.5459 0.00000
29 0.6556 0.00000
30 0.9100 0.00000
31 1.0956 0.00000
32 1.1515 0.00000
33 1.2978 0.00000
34 1.4144 0.00000
35 1.5853 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
13.680 -16.762 -0.041 -0.016 0.006 0.052 0.020 -0.007
-16.762 20.568 0.053 0.021 -0.007 -0.066 -0.026 0.009
-0.041 0.053 -10.252 0.021 -0.043 12.664 -0.028 0.057
-0.016 0.021 0.021 -10.259 0.066 -0.028 12.674 -0.089
0.006 -0.007 -0.043 0.066 -10.335 0.057 -0.089 12.775
0.052 -0.066 12.664 -0.028 0.057 -15.564 0.037 -0.077
0.020 -0.026 -0.028 12.674 -0.089 0.037 -15.576 0.119
-0.007 0.009 0.057 -0.089 12.775 -0.077 0.119 -15.712
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.143 0.054 -0.019 0.058 0.022 -0.008
0.574 0.139 0.134 0.053 -0.018 0.026 0.010 -0.004
0.143 0.134 2.278 -0.042 0.085 0.285 -0.028 0.058
0.054 0.053 -0.042 2.301 -0.132 -0.028 0.296 -0.091
-0.019 -0.018 0.085 -0.132 2.442 0.058 -0.091 0.398
0.058 0.026 0.285 -0.028 0.058 0.040 -0.008 0.017
0.022 0.010 -0.028 0.296 -0.091 -0.008 0.044 -0.026
-0.008 -0.004 0.058 -0.091 0.398 0.017 -0.026 0.073
------------------------ 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 -32.91279 962.11925 -62.23885 -17.87977 -126.06873 -593.91866
Hartree 722.29225 1379.59142 734.97360 -45.14804 -75.10205 -430.25417
E(xc) -204.18644 -203.40262 -204.34523 0.16791 -0.10854 -0.28058
Local -1270.92624 -2891.90836 -1266.96040 75.01443 196.22697 1012.94147
n-local 17.01961 16.88406 15.83568 0.42301 -0.41396 -0.37010
augment 7.30851 6.25004 8.15765 -0.78893 0.25237 0.39130
Kinetic 750.53985 719.76821 763.97196 -12.09254 5.13409 11.44131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3321752 -3.1649324 -3.0725344 -0.3039302 -0.0798425 -0.0494362
in kB -5.3387355 -5.0707830 -4.9227450 -0.4869501 -0.1279218 -0.0792055
external PRESSURE = -5.1107545 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.175E+03 0.522E+02 0.443E+02 -.192E+03 -.589E+02 -.238E+01 0.169E+02 0.674E+01 -.889E-04 -.205E-03 0.485E-03
-.202E+02 -.404E+02 0.129E+03 0.523E+01 0.359E+02 -.140E+03 0.150E+02 0.456E+01 0.107E+02 0.994E-03 0.267E-03 0.437E-03
0.164E+02 0.618E+02 -.155E+03 -.469E+01 -.654E+02 0.169E+03 -.117E+02 0.353E+01 -.140E+02 -.138E-03 -.369E-03 0.177E-03
0.104E+03 -.142E+03 0.504E+02 -.131E+03 0.137E+03 -.751E+02 0.273E+02 0.543E+01 0.247E+02 -.477E-03 0.439E-03 0.232E-03
0.102E+03 0.140E+03 -.514E+01 -.105E+03 -.142E+03 0.472E+01 0.282E+01 0.240E+01 0.330E+00 -.536E-03 -.251E-03 0.539E-03
-.159E+03 0.601E+02 0.303E+02 0.163E+03 -.607E+02 -.304E+02 -.391E+01 0.571E+00 0.554E-01 0.106E-02 -.108E-02 0.502E-03
0.867E+02 -.454E+02 -.142E+03 -.884E+02 0.472E+02 0.144E+03 0.166E+01 -.173E+01 -.262E+01 -.131E-03 0.313E-03 -.112E-03
-.443E+02 -.143E+03 0.474E+02 0.443E+02 0.146E+03 -.477E+02 -.113E+00 -.329E+01 0.280E+00 0.184E-03 0.174E-02 0.166E-04
0.669E+01 0.440E+02 -.242E+02 -.656E+01 -.467E+02 0.259E+02 -.131E+00 0.272E+01 -.164E+01 -.540E-04 -.487E-04 0.386E-04
0.442E+02 0.156E+02 0.270E+02 -.466E+02 -.155E+02 -.289E+02 0.247E+01 -.773E-01 0.195E+01 -.260E-04 -.395E-04 0.971E-04
-.314E+02 0.268E+02 0.354E+02 0.328E+02 -.285E+02 -.379E+02 -.140E+01 0.161E+01 0.240E+01 0.666E-04 -.943E-04 -.350E-05
-.442E+02 -.190E+00 -.277E+02 0.462E+02 0.783E+00 0.300E+02 -.206E+01 -.605E+00 -.229E+01 0.662E-04 -.381E-04 0.569E-04
0.487E+02 -.614E-02 -.188E+02 -.518E+02 -.387E+00 0.191E+02 0.315E+01 0.364E+00 -.386E+00 -.295E-05 0.891E-05 0.165E-04
-.102E+02 -.182E+02 -.456E+02 0.116E+02 0.192E+02 0.482E+02 -.146E+01 -.979E+00 -.262E+01 -.232E-04 0.385E-04 0.822E-05
0.252E+02 -.284E+02 0.224E+02 -.280E+02 0.297E+02 -.232E+02 0.280E+01 -.122E+01 0.787E+00 0.433E-04 0.108E-03 0.241E-04
-.293E+02 -.208E+02 0.288E+02 0.314E+02 0.216E+02 -.308E+02 -.218E+01 -.796E+00 0.207E+01 -.169E-04 0.945E-04 0.183E-05
-.220E+02 -.286E+02 -.244E+02 0.229E+02 0.296E+02 0.271E+02 -.847E+00 -.112E+01 -.266E+01 -.251E-04 0.899E-04 0.130E-05
-.549E+02 -.790E+02 -.472E+01 0.607E+02 0.845E+02 0.472E+01 -.589E+01 -.566E+01 0.449E-01 -.245E-03 -.128E-03 0.358E-04
-----------------------------------------------------------------------------------------------
-.231E+02 -.226E+02 -.239E+02 0.355E-13 0.568E-13 0.488E-13 0.231E+02 0.227E+02 0.240E+02 0.653E-03 0.842E-03 0.255E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64945 2.47925 4.87566 -0.056336 0.030394 0.071130
5.29703 4.82773 3.71492 0.023524 0.059146 -0.022445
3.21329 3.64821 6.85884 0.023302 -0.081855 -0.071826
2.69525 6.20031 6.00512 0.138370 0.214264 -0.011352
3.28650 2.39860 5.79360 0.031595 0.069584 -0.089572
5.87055 3.40956 4.30333 0.089785 -0.027085 0.001967
2.53624 5.10203 7.23116 0.018129 0.047036 0.033742
5.47357 6.46422 3.65775 -0.066262 0.052618 0.035720
3.34687 1.12608 6.56049 -0.001657 0.022020 0.016397
2.11014 2.43586 4.87657 0.007128 -0.006372 0.044730
6.51554 2.66408 3.19585 -0.006584 -0.057698 -0.040379
6.84332 3.70181 5.39422 -0.014173 -0.011895 0.055130
1.07267 4.92239 7.41201 0.006693 -0.030064 0.006862
3.22755 5.57561 8.46281 -0.028005 0.018857 -0.003475
4.15776 7.05242 3.28396 0.019432 0.026769 -0.045360
6.51918 6.84324 2.66209 -0.022684 -0.015246 0.004971
5.87523 7.01167 4.99779 -0.018463 -0.072221 -0.029681
3.41072 6.86210 6.02442 -0.143796 -0.238252 0.043443
-----------------------------------------------------------------------------------
total drift: 0.018175 0.014459 0.023548
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4043971961 eV
energy without entropy= -90.4237429583 energy(sigma->0) = -90.41084578
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.216
2 1.234 2.975 0.005 4.214
3 1.236 2.973 0.005 4.214
4 1.244 2.945 0.010 4.199
5 0.671 0.954 0.304 1.929
6 0.671 0.961 0.311 1.943
7 0.674 0.960 0.300 1.934
8 0.686 0.978 0.204 1.868
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 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.780
User time (sec): 159.837
System time (sec): 0.944
Elapsed time (sec): 160.955
Maximum memory used (kb): 893296.
Average memory used (kb): N/A
Minor page faults: 185206
Major page faults: 0
Voluntary context switches: 4636