iterations/neb0_image03_iter207_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:09:07
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 0.458 0.266 0.492- 6 1.63 5 1.64
2 0.532 0.495 0.369- 6 1.64 8 1.65
3 0.306 0.350 0.701- 5 1.64 7 1.65
4 0.319 0.615 0.628- 18 0.98 7 1.67
5 0.324 0.238 0.582- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.259 0.504 0.736- 14 1.49 13 1.50 3 1.65 4 1.67
8 0.563 0.656 0.362- 16 1.49 17 1.49 15 1.49 2 1.65
9 0.340 0.105 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.50
11 0.640 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.48
13 0.109 0.512 0.734- 7 1.50
14 0.317 0.536 0.869- 7 1.49
15 0.436 0.725 0.325- 8 1.49
16 0.664 0.683 0.256- 8 1.49
17 0.613 0.709 0.493- 8 1.49
18 0.258 0.642 0.557- 4 0.98
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)
0.457679820 0.266134630 0.491759790
0.532184820 0.494678050 0.369255680
0.305724440 0.349764180 0.700738460
0.319438690 0.615255790 0.627803470
0.324250070 0.237556240 0.582248750
0.582986510 0.351113600 0.430435040
0.258517460 0.503732390 0.736146320
0.563378170 0.656196300 0.361725350
0.340272650 0.105489170 0.649200600
0.205709740 0.239801390 0.490751650
0.640339630 0.270209730 0.320573330
0.682897480 0.376379960 0.537309890
0.108805560 0.512191180 0.734489390
0.316992320 0.535751480 0.868876680
0.436181000 0.725279250 0.324876570
0.664375540 0.682778900 0.255707080
0.612704170 0.708649810 0.492542870
0.257648150 0.641556010 0.556616810
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)
0.45767982 0.26613463 0.49175979
0.53218482 0.49467805 0.36925568
0.30572444 0.34976418 0.70073846
0.31943869 0.61525579 0.62780347
0.32425007 0.23755624 0.58224875
0.58298651 0.35111360 0.43043504
0.25851746 0.50373239 0.73614632
0.56337817 0.65619630 0.36172535
0.34027265 0.10548917 0.64920060
0.20570974 0.23980139 0.49075165
0.64033963 0.27020973 0.32057333
0.68289748 0.37637996 0.53730989
0.10880556 0.51219118 0.73448939
0.31699232 0.53575148 0.86887668
0.43618100 0.72527925 0.32487657
0.66437554 0.68277890 0.25570708
0.61270417 0.70864981 0.49254287
0.25764815 0.64155601 0.55661681
position of ions in cartesian coordinates (Angst):
4.57679820 2.66134630 4.91759790
5.32184820 4.94678050 3.69255680
3.05724440 3.49764180 7.00738460
3.19438690 6.15255790 6.27803470
3.24250070 2.37556240 5.82248750
5.82986510 3.51113600 4.30435040
2.58517460 5.03732390 7.36146320
5.63378170 6.56196300 3.61725350
3.40272650 1.05489170 6.49200600
2.05709740 2.39801390 4.90751650
6.40339630 2.70209730 3.20573330
6.82897480 3.76379960 5.37309890
1.08805560 5.12191180 7.34489390
3.16992320 5.35751480 8.68876680
4.36181000 7.25279250 3.24876570
6.64375540 6.82778900 2.55707080
6.12704170 7.08649810 4.92542870
2.57648150 6.41556010 5.56616810
--------------------------------------------------------------------------------------------------------
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 4058 (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) : 0.3631181E+03 (-0.1432054E+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 = 854.74462956
-Hartree energ DENC = -2650.29765403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75665998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00577506
eigenvalues EBANDS = -273.81616339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.11806516 eV
energy without entropy = 363.11229010 energy(sigma->0) = 363.11614014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3633318E+03 (-0.3535670E+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 = 854.74462956
-Hartree energ DENC = -2650.29765403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75665998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00166397
eigenvalues EBANDS = -637.14381334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.21369588 eV
energy without entropy = -0.21535985 energy(sigma->0) = -0.21425053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9581257E+02 (-0.9549891E+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 = 854.74462956
-Hartree energ DENC = -2650.29765403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75665998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02307992
eigenvalues EBANDS = -732.97779486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02626145 eV
energy without entropy = -96.04934137 energy(sigma->0) = -96.03395475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4204473E+01 (-0.4193402E+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 = 854.74462956
-Hartree energ DENC = -2650.29765403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75665998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02759743
eigenvalues EBANDS = -737.18678568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23073476 eV
energy without entropy = -100.25833219 energy(sigma->0) = -100.23993390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8347289E-01 (-0.8344140E-01)
number of electron 50.0000002 magnetization
augmentation part 2.6666718 magnetization
Broyden mixing:
rms(total) = 0.22165E+01 rms(broyden)= 0.22155E+01
rms(prec ) = 0.27283E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2650.29765403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.75665998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02723274
eigenvalues EBANDS = -737.26989388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31420765 eV
energy without entropy = -100.34144038 energy(sigma->0) = -100.32328523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8596777E+01 (-0.3097271E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1037626 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11679E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2753.40680705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50400312
PAW double counting = 3098.39022304 -3036.79329361
entropy T*S EENTRO = 0.02938787
eigenvalues EBANDS = -630.82072465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71743054 eV
energy without entropy = -91.74681841 energy(sigma->0) = -91.72722650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8368947E+00 (-0.1799881E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0171027 magnetization
Broyden mixing:
rms(total) = 0.48429E+00 rms(broyden)= 0.48422E+00
rms(prec ) = 0.59291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
1.1369 1.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2779.73490909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59154930
PAW double counting = 4712.08135920 -4650.58738816
entropy T*S EENTRO = 0.02607446
eigenvalues EBANDS = -605.63700226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88053579 eV
energy without entropy = -90.90661025 energy(sigma->0) = -90.88922728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3946557E+00 (-0.5693971E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0402831 magnetization
Broyden mixing:
rms(total) = 0.16890E+00 rms(broyden)= 0.16888E+00
rms(prec ) = 0.23306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
2.1865 1.1019 1.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2794.95668575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83684283
PAW double counting = 5421.53582058 -5360.04199055
entropy T*S EENTRO = 0.02380493
eigenvalues EBANDS = -591.26345286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48588006 eV
energy without entropy = -90.50968499 energy(sigma->0) = -90.49381504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9459472E-01 (-0.1317069E-01)
number of electron 50.0000001 magnetization
augmentation part 2.0435225 magnetization
Broyden mixing:
rms(total) = 0.43685E-01 rms(broyden)= 0.43663E-01
rms(prec ) = 0.89873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.3940 1.1068 1.1068 1.4654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2811.20992402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.87285940
PAW double counting = 5719.60752379 -5658.16862168
entropy T*S EENTRO = 0.02252470
eigenvalues EBANDS = -575.89542829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39128534 eV
energy without entropy = -90.41381004 energy(sigma->0) = -90.39879358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7625145E-02 (-0.5082948E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0330595 magnetization
Broyden mixing:
rms(total) = 0.34341E-01 rms(broyden)= 0.34326E-01
rms(prec ) = 0.59284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.1951 2.1951 0.9262 1.1262 1.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2819.98349587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24702445
PAW double counting = 5759.81159788 -5698.38719808
entropy T*S EENTRO = 0.02131491
eigenvalues EBANDS = -567.47268425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38366020 eV
energy without entropy = -90.40497511 energy(sigma->0) = -90.39076517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4327321E-02 (-0.9616557E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0373765 magnetization
Broyden mixing:
rms(total) = 0.12174E-01 rms(broyden)= 0.12168E-01
rms(prec ) = 0.33793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5293
2.6296 2.1456 1.0474 1.0474 1.1527 1.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2820.89457623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17786024
PAW double counting = 5700.25123904 -5638.79034830
entropy T*S EENTRO = 0.02147356
eigenvalues EBANDS = -566.53341657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38798752 eV
energy without entropy = -90.40946108 energy(sigma->0) = -90.39514537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3013353E-02 (-0.5063868E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0385761 magnetization
Broyden mixing:
rms(total) = 0.12472E-01 rms(broyden)= 0.12469E-01
rms(prec ) = 0.24127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
2.7336 2.7336 0.9696 1.1865 1.1865 1.0605 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2823.80170469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27184938
PAW double counting = 5705.13361855 -5643.66470346
entropy T*S EENTRO = 0.02105198
eigenvalues EBANDS = -563.73089338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39100087 eV
energy without entropy = -90.41205286 energy(sigma->0) = -90.39801820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 901
total energy-change (2. order) :-0.3890734E-02 (-0.1872885E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0378258 magnetization
Broyden mixing:
rms(total) = 0.83411E-02 rms(broyden)= 0.83389E-02
rms(prec ) = 0.14936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
3.4127 2.3227 2.2151 0.9391 1.0943 1.0943 1.0507 1.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2825.06174054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26806583
PAW double counting = 5688.96464833 -5627.48851820
entropy T*S EENTRO = 0.02038371
eigenvalues EBANDS = -562.47751149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39489161 eV
energy without entropy = -90.41527532 energy(sigma->0) = -90.40168618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3246163E-02 (-0.1243885E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0363596 magnetization
Broyden mixing:
rms(total) = 0.61487E-02 rms(broyden)= 0.61466E-02
rms(prec ) = 0.95591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7051
4.2329 2.5167 2.3296 1.1590 1.1590 1.0600 0.9110 0.9888 0.9888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.39619801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31078626
PAW double counting = 5703.93395058 -5642.45818885
entropy T*S EENTRO = 0.02005120
eigenvalues EBANDS = -561.18831971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39813777 eV
energy without entropy = -90.41818897 energy(sigma->0) = -90.40482150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2095226E-02 (-0.3120828E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0364182 magnetization
Broyden mixing:
rms(total) = 0.28874E-02 rms(broyden)= 0.28868E-02
rms(prec ) = 0.52086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8492
5.5411 2.6832 2.2892 1.5172 1.0710 1.0710 0.9192 1.0833 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.69356104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30892134
PAW double counting = 5699.40784105 -5637.93231376
entropy T*S EENTRO = 0.02006132
eigenvalues EBANDS = -560.89096266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40023300 eV
energy without entropy = -90.42029431 energy(sigma->0) = -90.40692010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1705256E-02 (-0.4002219E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0373773 magnetization
Broyden mixing:
rms(total) = 0.27016E-02 rms(broyden)= 0.26996E-02
rms(prec ) = 0.39644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8437
5.8846 2.8095 2.4204 1.6112 1.0852 1.0852 1.1721 1.1721 1.1529 0.9439
0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.69399065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29852240
PAW double counting = 5696.80270599 -5635.32590286
entropy T*S EENTRO = 0.02013878
eigenvalues EBANDS = -560.88319268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40193825 eV
energy without entropy = -90.42207703 energy(sigma->0) = -90.40865118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.6834017E-03 (-0.1090679E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0368559 magnetization
Broyden mixing:
rms(total) = 0.12821E-02 rms(broyden)= 0.12814E-02
rms(prec ) = 0.19288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8410
6.1117 2.8735 2.3768 1.6200 1.6200 1.0992 1.0992 1.1630 1.1630 1.1615
0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.76297036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30020280
PAW double counting = 5699.12823161 -5637.65273636
entropy T*S EENTRO = 0.02002565
eigenvalues EBANDS = -560.81515575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40262165 eV
energy without entropy = -90.42264731 energy(sigma->0) = -90.40929687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4100097E-03 (-0.8968633E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0368389 magnetization
Broyden mixing:
rms(total) = 0.11945E-02 rms(broyden)= 0.11937E-02
rms(prec ) = 0.16103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9354
7.0423 3.6828 2.6097 2.1282 1.1037 1.1037 1.2287 0.9233 1.0349 1.1094
1.1094 1.0423 1.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.72961791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29733193
PAW double counting = 5699.36140803 -5637.88553786
entropy T*S EENTRO = 0.01994470
eigenvalues EBANDS = -560.84634130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40303166 eV
energy without entropy = -90.42297636 energy(sigma->0) = -90.40967990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1174361E-03 (-0.1022521E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0368681 magnetization
Broyden mixing:
rms(total) = 0.74206E-03 rms(broyden)= 0.74204E-03
rms(prec ) = 0.99852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9439
7.1832 3.9678 2.4914 2.3397 1.2545 1.2545 1.5086 1.0927 1.0927 1.1179
1.1179 1.0087 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.71884614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29649070
PAW double counting = 5699.44859836 -5637.97291546
entropy T*S EENTRO = 0.01998076
eigenvalues EBANDS = -560.85623806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40314910 eV
energy without entropy = -90.42312985 energy(sigma->0) = -90.40980935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.8225871E-04 (-0.3558858E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0370394 magnetization
Broyden mixing:
rms(total) = 0.64307E-03 rms(broyden)= 0.64207E-03
rms(prec ) = 0.83968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9474
7.5321 4.2129 2.5963 2.5963 1.6666 1.1264 1.1264 1.0479 1.0479 1.2533
1.1564 1.1564 0.9641 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.69392143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29509600
PAW double counting = 5698.81641497 -5637.34045515
entropy T*S EENTRO = 0.02002761
eigenvalues EBANDS = -560.88017411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40323136 eV
energy without entropy = -90.42325897 energy(sigma->0) = -90.40990723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3794564E-04 (-0.5118219E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0369963 magnetization
Broyden mixing:
rms(total) = 0.29860E-03 rms(broyden)= 0.29856E-03
rms(prec ) = 0.39181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9715
7.7165 4.6155 2.7451 2.5835 1.9668 1.1637 1.1637 1.4140 1.0649 1.0649
1.1457 1.1457 1.0312 0.9472 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.69508489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29546354
PAW double counting = 5698.99940876 -5637.52358220
entropy T*S EENTRO = 0.01998871
eigenvalues EBANDS = -560.87924398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40326930 eV
energy without entropy = -90.42325801 energy(sigma->0) = -90.40993221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1541597E-04 (-0.7407965E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0369282 magnetization
Broyden mixing:
rms(total) = 0.23041E-03 rms(broyden)= 0.22995E-03
rms(prec ) = 0.29016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9377
7.7587 4.8848 2.9102 2.5191 2.0135 1.0538 1.0538 1.0601 1.0601 1.3783
1.1820 1.1820 1.0525 1.0525 0.9822 0.8990 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.69854673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29578630
PAW double counting = 5699.13906647 -5637.66324428
entropy T*S EENTRO = 0.01996555
eigenvalues EBANDS = -560.87609278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40328472 eV
energy without entropy = -90.42325026 energy(sigma->0) = -90.40993990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3884361E-05 (-0.1046981E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0369282 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.74462956
-Hartree energ DENC = -2826.69830637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29577446
PAW double counting = 5699.10972575 -5637.63389309
entropy T*S EENTRO = 0.01997444
eigenvalues EBANDS = -560.87634455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40328860 eV
energy without entropy = -90.42326304 energy(sigma->0) = -90.40994675
--------------------------------------------------------------------------------------------------------
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 -79.6876 2 -79.6000 3 -79.6237 4 -79.6635 5 -93.0975
6 -93.0523 7 -93.0323 8 -92.6513 9 -39.5975 10 -39.5831
11 -39.6051 12 -39.6411 13 -39.6358 14 -39.6282 15 -39.6154
16 -39.6101 17 -39.5805 18 -43.9115
E-fermi : -5.7682 XC(G=0): -2.6701 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1815 2.00000
2 -23.9651 2.00000
3 -23.6232 2.00000
4 -23.3186 2.00000
5 -14.0824 2.00000
6 -13.2840 2.00000
7 -12.4797 2.00000
8 -11.4986 2.00000
9 -10.4574 2.00000
10 -9.8753 2.00000
11 -9.4329 2.00000
12 -9.1730 2.00000
13 -8.9973 2.00000
14 -8.7509 2.00000
15 -8.2422 2.00000
16 -8.0533 2.00000
17 -7.8526 2.00000
18 -7.6224 2.00000
19 -7.2413 2.00000
20 -6.8009 2.00000
21 -6.6660 2.00000
22 -6.3968 2.00008
23 -6.3884 2.00011
24 -6.1188 2.03261
25 -5.9220 1.96332
26 -0.1229 0.00000
27 0.2020 0.00000
28 0.6004 0.00000
29 0.6471 0.00000
30 0.6637 0.00000
31 1.1096 0.00000
32 1.4717 0.00000
33 1.5506 0.00000
34 1.6464 0.00000
35 1.6631 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1819 2.00000
2 -23.9657 2.00000
3 -23.6236 2.00000
4 -23.3191 2.00000
5 -14.0826 2.00000
6 -13.2844 2.00000
7 -12.4802 2.00000
8 -11.4992 2.00000
9 -10.4562 2.00000
10 -9.8766 2.00000
11 -9.4347 2.00000
12 -9.1726 2.00000
13 -8.9969 2.00000
14 -8.7518 2.00000
15 -8.2429 2.00000
16 -8.0537 2.00000
17 -7.8533 2.00000
18 -7.6223 2.00000
19 -7.2429 2.00000
20 -6.8027 2.00000
21 -6.6665 2.00000
22 -6.3992 2.00008
23 -6.3890 2.00010
24 -6.1140 2.03462
25 -5.9280 1.97937
26 0.0033 0.00000
27 0.2728 0.00000
28 0.5172 0.00000
29 0.6140 0.00000
30 0.7191 0.00000
31 0.9583 0.00000
32 1.2373 0.00000
33 1.4693 0.00000
34 1.6813 0.00000
35 1.7613 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9657 2.00000
3 -23.6236 2.00000
4 -23.3190 2.00000
5 -14.0823 2.00000
6 -13.2843 2.00000
7 -12.4808 2.00000
8 -11.4991 2.00000
9 -10.4550 2.00000
10 -9.8768 2.00000
11 -9.4361 2.00000
12 -9.1736 2.00000
13 -8.9964 2.00000
14 -8.7483 2.00000
15 -8.2429 2.00000
16 -8.0582 2.00000
17 -7.8545 2.00000
18 -7.6249 2.00000
19 -7.2409 2.00000
20 -6.8038 2.00000
21 -6.6651 2.00000
22 -6.3982 2.00008
23 -6.3845 2.00012
24 -6.1212 2.03165
25 -5.9191 1.95494
26 -0.0960 0.00000
27 0.2748 0.00000
28 0.5164 0.00000
29 0.6325 0.00000
30 0.9048 0.00000
31 1.0294 0.00000
32 1.0995 0.00000
33 1.5636 0.00000
34 1.6177 0.00000
35 1.6841 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9656 2.00000
3 -23.6236 2.00000
4 -23.3189 2.00000
5 -14.0827 2.00000
6 -13.2841 2.00000
7 -12.4804 2.00000
8 -11.4991 2.00000
9 -10.4574 2.00000
10 -9.8757 2.00000
11 -9.4337 2.00000
12 -9.1744 2.00000
13 -8.9962 2.00000
14 -8.7526 2.00000
15 -8.2407 2.00000
16 -8.0548 2.00000
17 -7.8528 2.00000
18 -7.6241 2.00000
19 -7.2437 2.00000
20 -6.8002 2.00000
21 -6.6656 2.00000
22 -6.3979 2.00008
23 -6.3893 2.00010
24 -6.1200 2.03212
25 -5.9227 1.96509
26 -0.0968 0.00000
27 0.2260 0.00000
28 0.5306 0.00000
29 0.6586 0.00000
30 0.7932 0.00000
31 1.0655 0.00000
32 1.2791 0.00000
33 1.4990 0.00000
34 1.5171 0.00000
35 1.7629 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1820 2.00000
2 -23.9656 2.00000
3 -23.6236 2.00000
4 -23.3190 2.00000
5 -14.0823 2.00000
6 -13.2842 2.00000
7 -12.4809 2.00000
8 -11.4994 2.00000
9 -10.4536 2.00000
10 -9.8776 2.00000
11 -9.4374 2.00000
12 -9.1726 2.00000
13 -8.9955 2.00000
14 -8.7489 2.00000
15 -8.2431 2.00000
16 -8.0579 2.00000
17 -7.8547 2.00000
18 -7.6241 2.00000
19 -7.2416 2.00000
20 -6.8048 2.00000
21 -6.6646 2.00000
22 -6.3983 2.00008
23 -6.3859 2.00011
24 -6.1155 2.03397
25 -5.9243 1.96967
26 0.0168 0.00000
27 0.3181 0.00000
28 0.5197 0.00000
29 0.6593 0.00000
30 0.8045 0.00000
31 1.0111 0.00000
32 1.1748 0.00000
33 1.3354 0.00000
34 1.4259 0.00000
35 1.6970 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1819 2.00000
2 -23.9655 2.00000
3 -23.6237 2.00000
4 -23.3190 2.00000
5 -14.0824 2.00000
6 -13.2840 2.00000
7 -12.4811 2.00000
8 -11.4990 2.00000
9 -10.4547 2.00000
10 -9.8767 2.00000
11 -9.4364 2.00000
12 -9.1746 2.00000
13 -8.9944 2.00000
14 -8.7496 2.00000
15 -8.2408 2.00000
16 -8.0591 2.00000
17 -7.8540 2.00000
18 -7.6258 2.00000
19 -7.2426 2.00000
20 -6.8024 2.00000
21 -6.6640 2.00000
22 -6.3982 2.00008
23 -6.3853 2.00012
24 -6.1216 2.03148
25 -5.9189 1.95415
26 -0.0965 0.00000
27 0.2744 0.00000
28 0.6154 0.00000
29 0.6615 0.00000
30 0.8320 0.00000
31 1.0327 0.00000
32 1.2553 0.00000
33 1.3820 0.00000
34 1.5367 0.00000
35 1.6472 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1819 2.00000
2 -23.9656 2.00000
3 -23.6236 2.00000
4 -23.3190 2.00000
5 -14.0827 2.00000
6 -13.2841 2.00000
7 -12.4805 2.00000
8 -11.4991 2.00000
9 -10.4560 2.00000
10 -9.8764 2.00000
11 -9.4349 2.00000
12 -9.1734 2.00000
13 -8.9953 2.00000
14 -8.7530 2.00000
15 -8.2409 2.00000
16 -8.0545 2.00000
17 -7.8529 2.00000
18 -7.6232 2.00000
19 -7.2445 2.00000
20 -6.8012 2.00000
21 -6.6654 2.00000
22 -6.3998 2.00008
23 -6.3894 2.00010
24 -6.1143 2.03450
25 -5.9279 1.97931
26 -0.0013 0.00000
27 0.2709 0.00000
28 0.5842 0.00000
29 0.6440 0.00000
30 0.7963 0.00000
31 1.0486 0.00000
32 1.2240 0.00000
33 1.3595 0.00000
34 1.4713 0.00000
35 1.7126 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1815 2.00000
2 -23.9653 2.00000
3 -23.6232 2.00000
4 -23.3186 2.00000
5 -14.0823 2.00000
6 -13.2838 2.00000
7 -12.4810 2.00000
8 -11.4987 2.00000
9 -10.4531 2.00000
10 -9.8772 2.00000
11 -9.4373 2.00000
12 -9.1733 2.00000
13 -8.9934 2.00000
14 -8.7496 2.00000
15 -8.2405 2.00000
16 -8.0583 2.00000
17 -7.8540 2.00000
18 -7.6245 2.00000
19 -7.2428 2.00000
20 -6.8029 2.00000
21 -6.6630 2.00000
22 -6.3982 2.00008
23 -6.3861 2.00011
24 -6.1154 2.03405
25 -5.9236 1.96765
26 0.0056 0.00000
27 0.3060 0.00000
28 0.5541 0.00000
29 0.7047 0.00000
30 0.9014 0.00000
31 1.0841 0.00000
32 1.2019 0.00000
33 1.3378 0.00000
34 1.3899 0.00000
35 1.6755 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
13.682 -16.765 -0.028 -0.014 0.004 0.036 0.018 -0.004
-16.765 20.572 0.036 0.018 -0.004 -0.045 -0.023 0.006
-0.028 0.036 -10.247 0.027 -0.050 12.657 -0.036 0.067
-0.014 0.018 0.027 -10.258 0.068 -0.036 12.672 -0.091
0.004 -0.004 -0.050 0.068 -10.333 0.067 -0.091 12.772
0.036 -0.045 12.657 -0.036 0.067 -15.553 0.049 -0.089
0.018 -0.023 -0.036 12.672 -0.091 0.049 -15.573 0.122
-0.004 0.006 0.067 -0.091 12.772 -0.089 0.122 -15.707
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.098 0.048 -0.012 0.039 0.020 -0.005
0.584 0.140 0.091 0.046 -0.012 0.017 0.009 -0.002
0.098 0.091 2.281 -0.054 0.101 0.284 -0.037 0.068
0.048 0.046 -0.054 2.311 -0.139 -0.037 0.300 -0.093
-0.012 -0.012 0.101 -0.139 2.456 0.068 -0.093 0.401
0.039 0.017 0.284 -0.037 0.068 0.040 -0.011 0.019
0.020 0.009 -0.037 0.300 -0.093 -0.011 0.045 -0.026
-0.005 -0.002 0.068 -0.093 0.401 0.019 -0.026 0.074
------------------------ 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 -90.08297 884.12292 60.70260 52.47139 -142.35451 -598.53295
Hartree 669.86479 1344.53846 812.29338 24.71499 -71.35139 -449.18687
E(xc) -204.13517 -203.52564 -204.15525 0.06427 -0.23129 -0.20171
Local -1163.19462 -2789.58802 -1454.66652 -76.12732 202.63973 1044.63324
n-local 15.79113 16.64191 17.27621 -0.26953 -0.21171 0.58688
augment 7.56196 6.87614 7.22585 0.06203 0.58708 -0.23236
Kinetic 753.22974 730.17946 750.40116 -0.87260 11.22089 2.67122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4320844 -3.2217219 -3.3895231 0.0432260 0.2987936 -0.2625482
in kB -5.4988078 -5.1617697 -5.4306170 0.0692557 0.4787203 -0.4206488
external PRESSURE = -5.3637315 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
-----------------------------------------------------------------------------------------------
-.370E+02 0.153E+03 0.534E+02 0.384E+02 -.165E+03 -.592E+02 -.148E+01 0.116E+02 0.585E+01 -.857E-04 -.529E-03 -.269E-03
-.135E+02 -.410E+02 0.128E+03 -.267E+01 0.373E+02 -.139E+03 0.162E+02 0.351E+01 0.107E+02 -.582E-03 0.196E-04 -.435E-03
0.476E+02 0.826E+02 -.157E+03 -.417E+02 -.904E+02 0.174E+03 -.594E+01 0.788E+01 -.168E+02 -.651E-03 0.593E-03 -.564E-05
-.122E+02 -.169E+03 -.163E+02 0.482E+02 0.180E+03 0.250E+02 -.364E+02 -.110E+02 -.882E+01 -.403E-03 0.497E-03 0.363E-03
0.962E+02 0.145E+03 0.638E+01 -.986E+02 -.148E+03 -.669E+01 0.236E+01 0.251E+01 0.292E+00 0.336E-03 -.280E-03 -.598E-03
-.155E+03 0.643E+02 0.317E+02 0.159E+03 -.652E+02 -.318E+02 -.414E+01 0.937E+00 0.966E-01 -.619E-03 0.225E-04 -.188E-04
0.963E+02 -.517E+02 -.133E+03 -.983E+02 0.535E+02 0.135E+03 0.206E+01 -.167E+01 -.221E+01 -.501E-03 0.640E-03 0.359E-03
-.507E+02 -.142E+03 0.453E+02 0.515E+02 0.145E+03 -.455E+02 -.971E+00 -.316E+01 0.203E+00 -.253E-03 -.279E-03 -.269E-04
0.349E+01 0.456E+02 -.204E+02 -.315E+01 -.484E+02 0.217E+02 -.347E+00 0.282E+01 -.144E+01 -.425E-04 -.136E-03 0.250E-05
0.437E+02 0.156E+02 0.273E+02 -.461E+02 -.156E+02 -.292E+02 0.245E+01 -.324E-01 0.190E+01 -.568E-04 -.526E-05 -.244E-04
-.295E+02 0.289E+02 0.354E+02 0.307E+02 -.308E+02 -.379E+02 -.124E+01 0.176E+01 0.240E+01 -.253E-06 -.490E-04 -.108E-04
-.447E+02 0.123E+01 -.270E+02 0.469E+02 -.679E+00 0.294E+02 -.213E+01 -.529E+00 -.229E+01 0.622E-04 -.740E-06 0.518E-04
0.491E+02 -.745E+01 -.127E+02 -.521E+02 0.757E+01 0.127E+02 0.308E+01 -.176E+00 0.946E-02 -.237E-04 0.637E-04 0.409E-04
-.674E+01 -.142E+02 -.469E+02 0.799E+01 0.149E+02 0.498E+02 -.127E+01 -.691E+00 -.287E+01 -.665E-04 0.872E-04 0.433E-04
0.240E+02 -.301E+02 0.202E+02 -.266E+02 0.315E+02 -.210E+02 0.261E+01 -.143E+01 0.774E+00 -.674E-04 0.391E-04 0.264E-06
-.293E+02 -.185E+02 0.300E+02 0.315E+02 0.191E+02 -.323E+02 -.210E+01 -.565E+00 0.223E+01 0.839E-05 0.270E-04 -.641E-04
-.236E+02 -.279E+02 -.240E+02 0.246E+02 0.290E+02 0.267E+02 -.988E+00 -.110E+01 -.273E+01 -.374E-04 0.517E-04 0.375E-04
0.650E+02 -.435E+02 0.659E+02 -.697E+02 0.458E+02 -.716E+02 0.492E+01 -.234E+01 0.594E+01 -.143E-03 0.802E-04 -.447E-04
-----------------------------------------------------------------------------------------------
0.234E+02 -.832E+01 0.675E+01 -.426E-13 0.426E-13 0.128E-12 -.233E+02 0.831E+01 -.674E+01 -.313E-02 0.842E-03 -.599E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57680 2.66135 4.91760 -0.043970 -0.018198 0.027456
5.32185 4.94678 3.69256 0.029271 -0.182254 0.027403
3.05724 3.49764 7.00738 -0.048974 0.145813 -0.037255
3.19439 6.15256 6.27803 -0.381798 -0.112025 -0.087449
3.24250 2.37556 5.82249 -0.071035 -0.060527 -0.024108
5.82987 3.51114 4.30435 -0.063767 0.059398 -0.048295
2.58517 5.03732 7.36146 0.045152 0.105386 -0.073238
5.63378 6.56196 3.61725 -0.166331 0.174395 0.048161
3.40273 1.05489 6.49201 -0.002580 0.061984 -0.053733
2.05710 2.39801 4.90752 0.077367 0.003572 0.076893
6.40340 2.70210 3.20573 0.044792 -0.056751 -0.093542
6.82897 3.76380 5.37310 0.072458 0.021238 0.110559
1.08806 5.12191 7.34489 0.118204 -0.051441 0.006594
3.16992 5.35751 8.68877 -0.022058 0.008176 -0.054453
4.36181 7.25279 3.24877 0.019865 -0.007261 0.024401
6.64376 6.82779 2.55707 0.081188 0.011337 -0.050657
6.12704 7.08650 4.92543 0.026803 -0.036829 -0.027654
2.57648 6.41556 5.56617 0.285413 -0.066014 0.228915
-----------------------------------------------------------------------------------
total drift: 0.006922 -0.006629 0.014339
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4032886039 eV
energy without entropy= -90.4232630433 energy(sigma->0) = -90.40994675
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.222
2 1.235 2.973 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.247 2.931 0.010 4.189
5 0.669 0.954 0.309 1.932
6 0.670 0.963 0.313 1.946
7 0.674 0.953 0.291 1.918
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.14 26.03
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): 161.523
User time (sec): 160.583
System time (sec): 0.940
Elapsed time (sec): 161.860
Maximum memory used (kb): 893960.
Average memory used (kb): N/A
Minor page faults: 178448
Major page faults: 0
Voluntary context switches: 4058