./iterations/neb0_image03_iter70_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 2024.09.29 23:44:38
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 0.468 0.233 0.481- 5 1.64 6 1.64
2 0.530 0.476 0.387- 6 1.63 8 1.65
3 0.328 0.369 0.667- 5 1.64 7 1.64
4 0.316 0.619 0.584- 18 0.96 7 1.66
5 0.331 0.237 0.570- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.590 0.332 0.434- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.272 0.518 0.709- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.528 0.641 0.389- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.328 0.119 0.660- 5 1.49
10 0.213 0.240 0.478- 5 1.49
11 0.658 0.268 0.318- 6 1.48
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.338 0.561 0.836- 7 1.49
15 0.392 0.696 0.370- 8 1.48
16 0.610 0.689 0.273- 8 1.50
17 0.593 0.693 0.514- 8 1.50
18 0.308 0.714 0.590- 4 0.96
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)
0.468231890 0.232672280 0.480916680
0.529990070 0.476147840 0.387415720
0.327877440 0.369403910 0.667357610
0.316105910 0.618594440 0.584226800
0.330526520 0.237445640 0.570151060
0.590464020 0.332172640 0.433869570
0.272256690 0.518138920 0.708879850
0.528325930 0.641261150 0.388785050
0.327973500 0.118817810 0.659628950
0.213336570 0.240000090 0.478476990
0.657761470 0.268306280 0.318207530
0.682445350 0.352736730 0.548700000
0.123675450 0.514154580 0.720990650
0.337702850 0.560518060 0.835959910
0.391543610 0.695796440 0.369896680
0.610362320 0.689258860 0.273353630
0.593476110 0.692681300 0.513903410
0.308030400 0.714410980 0.590337910
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)
0.46823189 0.23267228 0.48091668
0.52999007 0.47614784 0.38741572
0.32787744 0.36940391 0.66735761
0.31610591 0.61859444 0.58422680
0.33052652 0.23744564 0.57015106
0.59046402 0.33217264 0.43386957
0.27225669 0.51813892 0.70887985
0.52832593 0.64126115 0.38878505
0.32797350 0.11881781 0.65962895
0.21333657 0.24000009 0.47847699
0.65776147 0.26830628 0.31820753
0.68244535 0.35273673 0.54870000
0.12367545 0.51415458 0.72099065
0.33770285 0.56051806 0.83595991
0.39154361 0.69579644 0.36989668
0.61036232 0.68925886 0.27335363
0.59347611 0.69268130 0.51390341
0.30803040 0.71441098 0.59033791
position of ions in cartesian coordinates (Angst):
4.68231890 2.32672280 4.80916680
5.29990070 4.76147840 3.87415720
3.27877440 3.69403910 6.67357610
3.16105910 6.18594440 5.84226800
3.30526520 2.37445640 5.70151060
5.90464020 3.32172640 4.33869570
2.72256690 5.18138920 7.08879850
5.28325930 6.41261150 3.88785050
3.27973500 1.18817810 6.59628950
2.13336570 2.40000090 4.78476990
6.57761470 2.68306280 3.18207530
6.82445350 3.52736730 5.48700000
1.23675450 5.14154580 7.20990650
3.37702850 5.60518060 8.35959910
3.91543610 6.95796440 3.69896680
6.10362320 6.89258860 2.73353630
5.93476110 6.92681300 5.13903410
3.08030400 7.14410980 5.90337910
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3678458E+03 (-0.1432260E+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 = 980.63661337
-Hartree energ DENC = -2773.90341491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04044472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00734476
eigenvalues EBANDS = -271.64531769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.84579872 eV
energy without entropy = 367.85314348 energy(sigma->0) = 367.84824697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3647633E+03 (-0.3520719E+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 = 980.63661337
-Hartree energ DENC = -2773.90341491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04044472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144968
eigenvalues EBANDS = -636.41736454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.08254631 eV
energy without entropy = 3.08109663 energy(sigma->0) = 3.08206308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9864838E+02 (-0.9832821E+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 = 980.63661337
-Hartree energ DENC = -2773.90341491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04044472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02395392
eigenvalues EBANDS = -735.08824509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56583000 eV
energy without entropy = -95.58978392 energy(sigma->0) = -95.57381464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4550065E+01 (-0.4540581E+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 = 980.63661337
-Hartree energ DENC = -2773.90341491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04044472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03258427
eigenvalues EBANDS = -739.64694028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11589483 eV
energy without entropy = -100.14847911 energy(sigma->0) = -100.12675626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8841745E-01 (-0.8838113E-01)
number of electron 50.0000057 magnetization
augmentation part 2.6759711 magnetization
Broyden mixing:
rms(total) = 0.22250E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27357E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2773.90341491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04044472
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03203584
eigenvalues EBANDS = -739.73480929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20431228 eV
energy without entropy = -100.23634812 energy(sigma->0) = -100.21499089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8605930E+01 (-0.3070175E+01)
number of electron 50.0000051 magnetization
augmentation part 2.1190630 magnetization
Broyden mixing:
rms(total) = 0.11641E+01 rms(broyden)= 0.11637E+01
rms(prec ) = 0.13009E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
1.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2877.12576729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73950535
PAW double counting = 3106.99851874 -3045.41862682
entropy T*S EENTRO = 0.02677269
eigenvalues EBANDS = -633.09054971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59838249 eV
energy without entropy = -91.62515517 energy(sigma->0) = -91.60730672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8473556E+00 (-0.1850717E+00)
number of electron 50.0000050 magnetization
augmentation part 2.0292492 magnetization
Broyden mixing:
rms(total) = 0.48211E+00 rms(broyden)= 0.48204E+00
rms(prec ) = 0.59178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
1.1462 1.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2904.36806560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86376103
PAW double counting = 4739.92195332 -4678.46925421
entropy T*S EENTRO = 0.02558941
eigenvalues EBANDS = -606.99677535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75102685 eV
energy without entropy = -90.77661626 energy(sigma->0) = -90.75955665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4028061E+00 (-0.5633987E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0522198 magnetization
Broyden mixing:
rms(total) = 0.16646E+00 rms(broyden)= 0.16645E+00
rms(prec ) = 0.23215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1972 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2919.74324387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10162559
PAW double counting = 5451.81441261 -5390.36571297
entropy T*S EENTRO = 0.02490264
eigenvalues EBANDS = -592.45196930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34822073 eV
energy without entropy = -90.37312337 energy(sigma->0) = -90.35652161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9585152E-01 (-0.1423184E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0558867 magnetization
Broyden mixing:
rms(total) = 0.43861E-01 rms(broyden)= 0.43837E-01
rms(prec ) = 0.91184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
2.3405 1.1174 1.1174 1.3843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2936.13109835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13011757
PAW double counting = 5754.03460537 -5692.64039000
entropy T*S EENTRO = 0.02412866
eigenvalues EBANDS = -576.94149702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25236921 eV
energy without entropy = -90.27649787 energy(sigma->0) = -90.26041210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7915750E-02 (-0.4838244E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0450447 magnetization
Broyden mixing:
rms(total) = 0.33388E-01 rms(broyden)= 0.33373E-01
rms(prec ) = 0.58907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
2.2410 2.2410 0.9030 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2945.01508424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49295717
PAW double counting = 5785.13908049 -5723.75844087
entropy T*S EENTRO = 0.02275877
eigenvalues EBANDS = -568.39748934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24445346 eV
energy without entropy = -90.26721223 energy(sigma->0) = -90.25203972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3343157E-02 (-0.7092830E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0477610 magnetization
Broyden mixing:
rms(total) = 0.13008E-01 rms(broyden)= 0.13006E-01
rms(prec ) = 0.34196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
2.7086 2.1358 1.0187 1.1268 1.1837 1.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2946.61923022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46219494
PAW double counting = 5734.83106295 -5673.41588654
entropy T*S EENTRO = 0.02324602
eigenvalues EBANDS = -566.80094832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24779662 eV
energy without entropy = -90.27104264 energy(sigma->0) = -90.25554529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3195970E-02 (-0.6659330E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0510293 magnetization
Broyden mixing:
rms(total) = 0.13227E-01 rms(broyden)= 0.13219E-01
rms(prec ) = 0.24217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
2.7863 2.6128 0.9539 1.1661 1.1661 1.0780 1.0780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2949.48053269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53909454
PAW double counting = 5730.39067248 -5668.96150059
entropy T*S EENTRO = 0.02345908
eigenvalues EBANDS = -564.03394996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25099259 eV
energy without entropy = -90.27445166 energy(sigma->0) = -90.25881228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3392870E-02 (-0.1998223E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0492407 magnetization
Broyden mixing:
rms(total) = 0.81410E-02 rms(broyden)= 0.81386E-02
rms(prec ) = 0.15509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6718
3.5367 2.5184 2.1037 0.9230 1.0888 1.0888 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2950.49219014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52940969
PAW double counting = 5715.35828692 -5653.92612320
entropy T*S EENTRO = 0.02248076
eigenvalues EBANDS = -563.01801405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25438546 eV
energy without entropy = -90.27686621 energy(sigma->0) = -90.26187904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3282442E-02 (-0.1202618E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0485636 magnetization
Broyden mixing:
rms(total) = 0.61262E-02 rms(broyden)= 0.61247E-02
rms(prec ) = 0.97694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
4.5053 2.5741 2.2753 1.1564 1.1564 1.0742 0.9215 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2951.91220045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56560112
PAW double counting = 5726.22839991 -5664.79557373
entropy T*S EENTRO = 0.02201282
eigenvalues EBANDS = -561.63767213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25766790 eV
energy without entropy = -90.27968072 energy(sigma->0) = -90.26500550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2420888E-02 (-0.3861112E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0482060 magnetization
Broyden mixing:
rms(total) = 0.36350E-02 rms(broyden)= 0.36341E-02
rms(prec ) = 0.59157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
5.1771 2.6483 2.2671 1.3817 1.0511 1.0511 0.9415 1.0209 1.1456 1.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.32932897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57090182
PAW double counting = 5726.47171686 -5665.04085003
entropy T*S EENTRO = 0.02194232
eigenvalues EBANDS = -561.22623533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26008879 eV
energy without entropy = -90.28203110 energy(sigma->0) = -90.26740289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1717591E-02 (-0.5534989E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0497446 magnetization
Broyden mixing:
rms(total) = 0.31384E-02 rms(broyden)= 0.31356E-02
rms(prec ) = 0.44964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8825
6.0079 2.9449 2.6095 1.7683 1.0266 1.0266 1.1449 1.1449 1.1606 0.9658
0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.25468057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55623304
PAW double counting = 5723.27043278 -5661.83623756
entropy T*S EENTRO = 0.02198388
eigenvalues EBANDS = -561.29130251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26180638 eV
energy without entropy = -90.28379026 energy(sigma->0) = -90.26913434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8493045E-03 (-0.1136373E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0493677 magnetization
Broyden mixing:
rms(total) = 0.21328E-02 rms(broyden)= 0.21325E-02
rms(prec ) = 0.27439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
6.2845 2.9065 2.6445 1.9380 1.0759 1.0759 1.2347 1.2347 1.1691 1.1691
0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.38613262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56029397
PAW double counting = 5726.56721483 -5665.13471128
entropy T*S EENTRO = 0.02175077
eigenvalues EBANDS = -561.16283592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26265568 eV
energy without entropy = -90.28440645 energy(sigma->0) = -90.26990594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3400147E-03 (-0.1295915E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0489261 magnetization
Broyden mixing:
rms(total) = 0.97382E-03 rms(broyden)= 0.97209E-03
rms(prec ) = 0.13611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9390
7.0645 3.7580 2.5865 2.1627 1.0605 1.0605 1.3872 1.1425 1.1425 0.9674
0.9228 0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.36097025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55840328
PAW double counting = 5727.20790095 -5665.77538264
entropy T*S EENTRO = 0.02155086
eigenvalues EBANDS = -561.18626245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26299570 eV
energy without entropy = -90.28454656 energy(sigma->0) = -90.27017932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9968804E-04 (-0.9988238E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0489761 magnetization
Broyden mixing:
rms(total) = 0.77433E-03 rms(broyden)= 0.77421E-03
rms(prec ) = 0.10506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9250
7.2990 3.8962 2.6204 2.1105 1.6304 1.1434 1.1434 1.0728 1.0728 1.1357
1.1357 0.9703 0.8595 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.33372922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55681020
PAW double counting = 5727.07061253 -5665.63783435
entropy T*S EENTRO = 0.02152352
eigenvalues EBANDS = -561.21224264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26309538 eV
energy without entropy = -90.28461891 energy(sigma->0) = -90.27026989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6150888E-04 (-0.1261250E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0490969 magnetization
Broyden mixing:
rms(total) = 0.36472E-03 rms(broyden)= 0.36437E-03
rms(prec ) = 0.54001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
7.5977 4.0644 2.4905 2.4905 1.6003 1.6003 1.1639 1.1639 0.9646 0.9123
0.9123 1.0820 1.0820 1.0248 1.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.31669532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55619383
PAW double counting = 5726.66257146 -5665.22953399
entropy T*S EENTRO = 0.02152547
eigenvalues EBANDS = -561.22898292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26315689 eV
energy without entropy = -90.28468237 energy(sigma->0) = -90.27033205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5509241E-04 (-0.1061214E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0491628 magnetization
Broyden mixing:
rms(total) = 0.45442E-03 rms(broyden)= 0.45415E-03
rms(prec ) = 0.59393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
7.8668 4.5979 2.6614 2.6614 2.0296 1.6212 1.0880 1.0880 1.0486 1.0486
1.1580 1.1580 0.9730 0.9730 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.29761083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55546761
PAW double counting = 5726.16660644 -5664.73353036
entropy T*S EENTRO = 0.02149851
eigenvalues EBANDS = -561.24740791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26321199 eV
energy without entropy = -90.28471049 energy(sigma->0) = -90.27037815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1361347E-04 (-0.2818420E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0491510 magnetization
Broyden mixing:
rms(total) = 0.38817E-03 rms(broyden)= 0.38810E-03
rms(prec ) = 0.50763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
7.9655 4.8975 2.8717 2.5238 2.1534 1.6143 1.1426 1.1426 1.0400 1.0400
1.1326 1.1326 0.9214 0.9276 0.9276 0.9667 0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.29997060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55567414
PAW double counting = 5726.31751591 -5664.88452209
entropy T*S EENTRO = 0.02144417
eigenvalues EBANDS = -561.24513169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26322560 eV
energy without entropy = -90.28466977 energy(sigma->0) = -90.27037366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2835598E-05 (-0.2224424E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0491510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 980.63661337
-Hartree energ DENC = -2952.30448322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55594376
PAW double counting = 5726.44737877 -5665.01446669
entropy T*S EENTRO = 0.02140061
eigenvalues EBANDS = -561.24076622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26322843 eV
energy without entropy = -90.28462904 energy(sigma->0) = -90.27036197
--------------------------------------------------------------------------------------------------------
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 -79.6388 2 -79.5352 3 -79.7012 4 -79.7348 5 -93.1206
6 -93.0070 7 -93.0879 8 -92.5309 9 -39.6874 10 -39.6623
11 -39.6276 12 -39.5911 13 -39.5797 14 -39.6310 15 -39.5105
16 -39.2502 17 -39.4699 18 -44.2016
E-fermi : -5.6766 XC(G=0): -2.6310 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3120 2.00000
2 -24.0037 2.00000
3 -23.6220 2.00000
4 -23.2960 2.00000
5 -14.0774 2.00000
6 -13.4195 2.00000
7 -12.5562 2.00000
8 -11.4995 2.00000
9 -10.4206 2.00000
10 -10.0277 2.00000
11 -9.4298 2.00000
12 -9.3092 2.00000
13 -8.8716 2.00000
14 -8.6866 2.00000
15 -8.4126 2.00000
16 -8.1879 2.00000
17 -7.8177 2.00000
18 -7.3218 2.00000
19 -7.2055 2.00000
20 -7.0355 2.00000
21 -6.8319 2.00000
22 -6.2511 2.00037
23 -6.1567 2.00357
24 -6.0260 2.03310
25 -5.8292 1.95993
26 -0.0107 0.00000
27 0.2052 0.00000
28 0.4373 0.00000
29 0.6540 0.00000
30 0.8707 0.00000
31 1.2777 0.00000
32 1.3493 0.00000
33 1.4504 0.00000
34 1.5922 0.00000
35 1.7285 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -24.0042 2.00000
3 -23.6225 2.00000
4 -23.2966 2.00000
5 -14.0776 2.00000
6 -13.4198 2.00000
7 -12.5566 2.00000
8 -11.5001 2.00000
9 -10.4195 2.00000
10 -10.0287 2.00000
11 -9.4317 2.00000
12 -9.3097 2.00000
13 -8.8711 2.00000
14 -8.6864 2.00000
15 -8.4130 2.00000
16 -8.1885 2.00000
17 -7.8184 2.00000
18 -7.3226 2.00000
19 -7.2068 2.00000
20 -7.0378 2.00000
21 -6.8331 2.00000
22 -6.2515 2.00037
23 -6.1557 2.00365
24 -6.0244 2.03378
25 -5.8340 1.97337
26 0.1070 0.00000
27 0.2760 0.00000
28 0.4265 0.00000
29 0.6501 0.00000
30 0.8011 0.00000
31 0.9806 0.00000
32 1.3307 0.00000
33 1.4217 0.00000
34 1.6167 0.00000
35 1.8423 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -24.0041 2.00000
3 -23.6225 2.00000
4 -23.2966 2.00000
5 -14.0767 2.00000
6 -13.4198 2.00000
7 -12.5591 2.00000
8 -11.5002 2.00000
9 -10.4161 2.00000
10 -10.0280 2.00000
11 -9.4297 2.00000
12 -9.3168 2.00000
13 -8.8707 2.00000
14 -8.6876 2.00000
15 -8.4139 2.00000
16 -8.1894 2.00000
17 -7.8190 2.00000
18 -7.3209 2.00000
19 -7.2023 2.00000
20 -7.0352 2.00000
21 -6.8309 2.00000
22 -6.2501 2.00038
23 -6.1611 2.00325
24 -6.0266 2.03284
25 -5.8257 1.94940
26 -0.0136 0.00000
27 0.2432 0.00000
28 0.4152 0.00000
29 0.6340 0.00000
30 0.9788 0.00000
31 1.0318 0.00000
32 1.1897 0.00000
33 1.5458 0.00000
34 1.6330 0.00000
35 1.6799 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3126 2.00000
2 -24.0041 2.00000
3 -23.6226 2.00000
4 -23.2965 2.00000
5 -14.0777 2.00000
6 -13.4196 2.00000
7 -12.5567 2.00000
8 -11.5001 2.00000
9 -10.4203 2.00000
10 -10.0285 2.00000
11 -9.4308 2.00000
12 -9.3091 2.00000
13 -8.8718 2.00000
14 -8.6872 2.00000
15 -8.4127 2.00000
16 -8.1882 2.00000
17 -7.8199 2.00000
18 -7.3225 2.00000
19 -7.2064 2.00000
20 -7.0364 2.00000
21 -6.8314 2.00000
22 -6.2522 2.00036
23 -6.1573 2.00352
24 -6.0262 2.03301
25 -5.8310 1.96498
26 0.0793 0.00000
27 0.2473 0.00000
28 0.4573 0.00000
29 0.6119 0.00000
30 0.7701 0.00000
31 1.1674 0.00000
32 1.3341 0.00000
33 1.4665 0.00000
34 1.6078 0.00000
35 1.6583 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3125 2.00000
2 -24.0042 2.00000
3 -23.6224 2.00000
4 -23.2965 2.00000
5 -14.0767 2.00000
6 -13.4198 2.00000
7 -12.5591 2.00000
8 -11.5002 2.00000
9 -10.4147 2.00000
10 -10.0284 2.00000
11 -9.4312 2.00000
12 -9.3169 2.00000
13 -8.8697 2.00000
14 -8.6871 2.00000
15 -8.4137 2.00000
16 -8.1897 2.00000
17 -7.8192 2.00000
18 -7.3206 2.00000
19 -7.2026 2.00000
20 -7.0367 2.00000
21 -6.8315 2.00000
22 -6.2499 2.00039
23 -6.1596 2.00336
24 -6.0242 2.03384
25 -5.8299 1.96204
26 0.0549 0.00000
27 0.3382 0.00000
28 0.4727 0.00000
29 0.5744 0.00000
30 0.8282 0.00000
31 1.1346 0.00000
32 1.1837 0.00000
33 1.3782 0.00000
34 1.4714 0.00000
35 1.6248 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3125 2.00000
2 -24.0040 2.00000
3 -23.6226 2.00000
4 -23.2966 2.00000
5 -14.0768 2.00000
6 -13.4196 2.00000
7 -12.5592 2.00000
8 -11.5002 2.00000
9 -10.4155 2.00000
10 -10.0283 2.00000
11 -9.4303 2.00000
12 -9.3164 2.00000
13 -8.8703 2.00000
14 -8.6878 2.00000
15 -8.4133 2.00000
16 -8.1892 2.00000
17 -7.8203 2.00000
18 -7.3209 2.00000
19 -7.2023 2.00000
20 -7.0354 2.00000
21 -6.8298 2.00000
22 -6.2507 2.00038
23 -6.1615 2.00322
24 -6.0261 2.03306
25 -5.8266 1.95218
26 0.0441 0.00000
27 0.2859 0.00000
28 0.4001 0.00000
29 0.6694 0.00000
30 0.8783 0.00000
31 1.0608 0.00000
32 1.2809 0.00000
33 1.4267 0.00000
34 1.5343 0.00000
35 1.6471 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3124 2.00000
2 -24.0041 2.00000
3 -23.6224 2.00000
4 -23.2966 2.00000
5 -14.0777 2.00000
6 -13.4197 2.00000
7 -12.5567 2.00000
8 -11.5002 2.00000
9 -10.4189 2.00000
10 -10.0289 2.00000
11 -9.4321 2.00000
12 -9.3093 2.00000
13 -8.8707 2.00000
14 -8.6865 2.00000
15 -8.4126 2.00000
16 -8.1884 2.00000
17 -7.8200 2.00000
18 -7.3225 2.00000
19 -7.2067 2.00000
20 -7.0378 2.00000
21 -6.8321 2.00000
22 -6.2517 2.00037
23 -6.1556 2.00365
24 -6.0237 2.03407
25 -5.8352 1.97633
26 0.1469 0.00000
27 0.2827 0.00000
28 0.5249 0.00000
29 0.6575 0.00000
30 0.8565 0.00000
31 0.9774 0.00000
32 1.2129 0.00000
33 1.3545 0.00000
34 1.5521 0.00000
35 1.7770 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3120 2.00000
2 -24.0037 2.00000
3 -23.6221 2.00000
4 -23.2962 2.00000
5 -14.0766 2.00000
6 -13.4195 2.00000
7 -12.5589 2.00000
8 -11.4998 2.00000
9 -10.4140 2.00000
10 -10.0284 2.00000
11 -9.4314 2.00000
12 -9.3162 2.00000
13 -8.8690 2.00000
14 -8.6869 2.00000
15 -8.4128 2.00000
16 -8.1891 2.00000
17 -7.8201 2.00000
18 -7.3200 2.00000
19 -7.2020 2.00000
20 -7.0360 2.00000
21 -6.8300 2.00000
22 -6.2498 2.00039
23 -6.1592 2.00339
24 -6.0233 2.03424
25 -5.8304 1.96319
26 0.1008 0.00000
27 0.3334 0.00000
28 0.4688 0.00000
29 0.5976 0.00000
30 0.9331 0.00000
31 1.1470 0.00000
32 1.2237 0.00000
33 1.3842 0.00000
34 1.4217 0.00000
35 1.7303 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
13.670 -16.749 -0.048 -0.021 0.008 0.061 0.026 -0.010
-16.749 20.551 0.061 0.026 -0.010 -0.078 -0.033 0.013
-0.048 0.061 -10.246 0.014 -0.039 12.656 -0.019 0.052
-0.021 0.026 0.014 -10.244 0.062 -0.019 12.653 -0.083
0.008 -0.010 -0.039 0.062 -10.327 0.052 -0.083 12.765
0.061 -0.078 12.656 -0.019 0.052 -15.551 0.025 -0.070
0.026 -0.033 -0.019 12.653 -0.083 0.025 -15.548 0.112
-0.010 0.013 0.052 -0.083 12.765 -0.070 0.112 -15.698
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.170 0.070 -0.028 0.069 0.029 -0.011
0.571 0.140 0.157 0.066 -0.026 0.031 0.013 -0.005
0.170 0.157 2.282 -0.030 0.077 0.290 -0.020 0.053
0.070 0.066 -0.030 2.290 -0.121 -0.019 0.289 -0.085
-0.028 -0.026 0.077 -0.121 2.442 0.053 -0.085 0.401
0.069 0.031 0.290 -0.019 0.053 0.041 -0.006 0.015
0.029 0.013 -0.020 0.289 -0.085 -0.006 0.042 -0.024
-0.011 -0.005 0.053 -0.085 0.401 0.015 -0.024 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 -78.18595 1177.34965 -118.52920 -65.13203 -65.98236 -656.17893
Hartree 711.22697 1540.54192 700.54262 -45.79195 -45.23474 -470.32118
E(xc) -204.57034 -203.34888 -204.53923 -0.02788 -0.04587 -0.42784
Local -1227.71884 -3251.87531 -1178.72802 107.59039 111.09889 1113.04650
n-local 16.66902 15.82200 15.93972 -0.44870 -0.10519 0.36266
augment 8.16470 5.53893 8.22319 0.21367 -0.00391 0.51795
Kinetic 764.19823 705.74463 767.15570 3.83167 -0.06575 12.31527
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6831485 -2.6940081 -2.4021594 0.2351830 -0.3389310 -0.6855653
in kB -4.2988797 -4.3162786 -3.8486853 0.3768048 -0.5430276 -1.0983972
external PRESSURE = -4.1546146 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.196E+03 0.620E+02 0.463E+02 -.216E+03 -.704E+02 -.332E+01 0.197E+02 0.842E+01 -.580E-03 -.903E-05 0.724E-03
-.458E+02 -.415E+02 0.137E+03 0.342E+02 0.383E+02 -.146E+03 0.115E+02 0.344E+01 0.972E+01 -.148E-03 0.131E-02 0.626E-03
0.375E+02 0.629E+02 -.155E+03 -.269E+02 -.665E+02 0.166E+03 -.106E+02 0.382E+01 -.111E+02 -.102E-02 0.184E-02 0.117E-02
0.581E+02 -.131E+03 0.283E+02 -.468E+02 0.110E+03 -.549E+02 -.113E+02 0.211E+02 0.268E+02 -.135E-02 0.334E-03 0.127E-02
0.114E+03 0.141E+03 -.905E+01 -.116E+03 -.143E+03 0.896E+01 0.263E+01 0.215E+01 0.146E+00 -.357E-03 0.546E-03 0.694E-03
-.170E+03 0.635E+02 0.351E+02 0.173E+03 -.636E+02 -.349E+02 -.351E+01 0.128E+00 -.184E+00 0.232E-03 -.747E-03 0.559E-03
0.978E+02 -.550E+02 -.151E+03 -.998E+02 0.568E+02 0.154E+03 0.204E+01 -.181E+01 -.263E+01 -.497E-03 0.858E-03 0.526E-03
-.426E+02 -.145E+03 0.536E+02 0.436E+02 0.149E+03 -.547E+02 -.679E+00 -.431E+01 0.952E+00 -.720E-03 0.141E-02 0.284E-03
0.994E+01 0.423E+02 -.283E+02 -.997E+01 -.449E+02 0.301E+02 0.517E-01 0.251E+01 -.194E+01 -.987E-04 -.711E-04 0.129E-03
0.454E+02 0.155E+02 0.270E+02 -.479E+02 -.155E+02 -.290E+02 0.249E+01 -.604E-01 0.196E+01 -.879E-04 0.119E-03 0.113E-03
-.329E+02 0.238E+02 0.373E+02 0.343E+02 -.253E+02 -.399E+02 -.145E+01 0.137E+01 0.252E+01 0.586E-04 -.361E-04 -.716E-04
-.451E+02 0.242E+01 -.294E+02 0.472E+02 -.198E+01 0.320E+02 -.195E+01 -.444E+00 -.246E+01 0.920E-04 0.856E-04 0.192E-03
0.496E+02 -.486E+01 -.172E+02 -.527E+02 0.476E+01 0.175E+02 0.313E+01 0.838E-01 -.237E+00 0.185E-03 0.153E-03 0.860E-04
-.887E+01 -.170E+02 -.475E+02 0.102E+02 0.179E+02 0.502E+02 -.140E+01 -.893E+00 -.269E+01 -.189E-03 0.652E-04 -.110E-03
0.259E+02 -.303E+02 0.261E+02 -.288E+02 0.315E+02 -.266E+02 0.293E+01 -.112E+01 0.389E+00 -.150E-03 0.142E-04 0.142E-03
-.245E+02 -.237E+02 0.336E+02 0.262E+02 0.246E+02 -.360E+02 -.166E+01 -.997E+00 0.236E+01 -.608E-04 0.672E-04 -.638E-04
-.300E+02 -.289E+02 -.233E+02 0.312E+02 0.299E+02 0.257E+02 -.134E+01 -.103E+01 -.252E+01 -.159E-03 0.391E-04 0.144E-03
0.168E+02 -.105E+03 -.786E+01 -.175E+02 0.114E+03 0.827E+01 0.617E+00 -.848E+01 -.291E+00 -.106E-03 -.328E-03 0.185E-03
-----------------------------------------------------------------------------------------------
0.118E+02 -.351E+02 -.293E+02 -.110E-12 -.142E-13 0.711E-13 -.118E+02 0.351E+02 0.293E+02 -.495E-02 0.565E-02 0.661E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68232 2.32672 4.80917 -0.042843 -0.063315 0.032301
5.29990 4.76148 3.87416 -0.134091 0.238328 -0.100701
3.27877 3.69404 6.67358 -0.028533 0.221212 0.134187
3.16106 6.18594 5.84227 -0.048815 -0.433804 0.185041
3.30527 2.37446 5.70151 -0.048025 0.018011 0.061194
5.90464 3.32173 4.33870 -0.048248 0.027893 0.014650
2.72257 5.18139 7.08880 0.034392 -0.025006 -0.126610
5.28326 6.41261 3.88785 0.307269 0.111152 -0.117290
3.27973 1.18818 6.59629 0.024211 -0.083770 -0.052902
2.13337 2.40000 4.78477 -0.016497 -0.018983 -0.027147
6.57761 2.68306 3.18208 0.028949 -0.062795 -0.021444
6.82445 3.52737 5.48700 0.106600 -0.012481 0.061841
1.23675 5.14155 7.20991 0.015067 -0.016416 0.057688
3.37703 5.60518 8.35960 -0.040968 -0.065277 -0.011215
3.91544 6.95796 3.69897 0.052376 -0.010208 -0.111256
6.10362 6.89259 2.73354 0.066430 -0.052795 -0.020911
5.93476 6.92681 5.13903 -0.141509 -0.023791 -0.078821
3.08030 7.14411 5.90338 -0.085766 0.252045 0.121393
-----------------------------------------------------------------------------------
total drift: 0.017331 0.013022 -0.007561
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2632284346 eV
energy without entropy= -90.2846290438 energy(sigma->0) = -90.27036197
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.232 2.982 0.004 4.219
4 1.244 2.957 0.010 4.211
5 0.671 0.959 0.309 1.939
6 0.672 0.964 0.313 1.949
7 0.672 0.956 0.298 1.926
8 0.685 0.970 0.204 1.859
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 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 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 158.780
User time (sec): 157.924
System time (sec): 0.856
Elapsed time (sec): 158.957
Maximum memory used (kb): 890820.
Average memory used (kb): N/A
Minor page faults: 175808
Major page faults: 0
Voluntary context switches: 2761