iterations/neb0_image03_iter205_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 06:03:30
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 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.700- 5 1.64 7 1.65
4 0.320 0.614 0.627- 18 0.98 7 1.66
5 0.324 0.237 0.582- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.583 0.351 0.431- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.259 0.504 0.736- 14 1.48 13 1.50 3 1.65 4 1.66
8 0.563 0.656 0.362- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.340 0.106 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.50
11 0.640 0.270 0.320- 6 1.48
12 0.683 0.376 0.538- 6 1.49
13 0.109 0.512 0.734- 7 1.50
14 0.317 0.536 0.868- 7 1.48
15 0.436 0.725 0.325- 8 1.49
16 0.664 0.683 0.256- 8 1.49
17 0.612 0.709 0.493- 8 1.49
18 0.258 0.644 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)
0.457838100 0.265630310 0.491958640
0.531941490 0.494470650 0.369593840
0.305986260 0.349915680 0.700437590
0.319967640 0.614199200 0.627097240
0.324240210 0.237403050 0.582217630
0.582966620 0.350966780 0.430534540
0.258908260 0.503794220 0.735602380
0.562774860 0.656244880 0.362027110
0.340070380 0.105527840 0.649116110
0.205857820 0.239788890 0.490937620
0.640408010 0.270034450 0.320377450
0.683077590 0.376179710 0.537644820
0.109351500 0.512484450 0.733930250
0.317192600 0.535891210 0.868339770
0.435732640 0.725306810 0.325141290
0.663834540 0.682606430 0.255839250
0.612102510 0.708510450 0.492893630
0.257835170 0.643563060 0.557368570
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)
0.45783810 0.26563031 0.49195864
0.53194149 0.49447065 0.36959384
0.30598626 0.34991568 0.70043759
0.31996764 0.61419920 0.62709724
0.32424021 0.23740305 0.58221763
0.58296662 0.35096678 0.43053454
0.25890826 0.50379422 0.73560238
0.56277486 0.65624488 0.36202711
0.34007038 0.10552784 0.64911611
0.20585782 0.23978889 0.49093762
0.64040801 0.27003445 0.32037745
0.68307759 0.37617971 0.53764482
0.10935150 0.51248445 0.73393025
0.31719260 0.53589121 0.86833977
0.43573264 0.72530681 0.32514129
0.66383454 0.68260643 0.25583925
0.61210251 0.70851045 0.49289363
0.25783517 0.64356306 0.55736857
position of ions in cartesian coordinates (Angst):
4.57838100 2.65630310 4.91958640
5.31941490 4.94470650 3.69593840
3.05986260 3.49915680 7.00437590
3.19967640 6.14199200 6.27097240
3.24240210 2.37403050 5.82217630
5.82966620 3.50966780 4.30534540
2.58908260 5.03794220 7.35602380
5.62774860 6.56244880 3.62027110
3.40070380 1.05527840 6.49116110
2.05857820 2.39788890 4.90937620
6.40408010 2.70034450 3.20377450
6.83077590 3.76179710 5.37644820
1.09351500 5.12484450 7.33930250
3.17192600 5.35891210 8.68339770
4.35732640 7.25306810 3.25141290
6.63834540 6.82606430 2.55839250
6.12102510 7.08510450 4.92893630
2.57835170 6.43563060 5.57368570
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4064 (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) : 0.3633572E+03 (-0.1432149E+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 = 858.64318174
-Hartree energ DENC = -2653.93037534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77059779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00427851
eigenvalues EBANDS = -273.85531392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.35718677 eV
energy without entropy = 363.35290826 energy(sigma->0) = 363.35576060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3635307E+03 (-0.3536936E+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 = 858.64318174
-Hartree energ DENC = -2653.93037534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77059779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00169254
eigenvalues EBANDS = -637.38342987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.17351514 eV
energy without entropy = -0.17520768 energy(sigma->0) = -0.17407932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9581018E+02 (-0.9549830E+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 = 858.64318174
-Hartree energ DENC = -2653.93037534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77059779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02370070
eigenvalues EBANDS = -733.21561429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98369140 eV
energy without entropy = -96.00739210 energy(sigma->0) = -95.99159163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4260833E+01 (-0.4249224E+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 = 858.64318174
-Hartree energ DENC = -2653.93037534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77059779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02812172
eigenvalues EBANDS = -737.48086793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24452402 eV
energy without entropy = -100.27264575 energy(sigma->0) = -100.25389793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8447717E-01 (-0.8444300E-01)
number of electron 50.0000004 magnetization
augmentation part 2.6676363 magnetization
Broyden mixing:
rms(total) = 0.22185E+01 rms(broyden)= 0.22175E+01
rms(prec ) = 0.27302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2653.93037534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77059779
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02779589
eigenvalues EBANDS = -737.56501928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32900120 eV
energy without entropy = -100.35679709 energy(sigma->0) = -100.33826649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8605521E+01 (-0.3095403E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1053750 magnetization
Broyden mixing:
rms(total) = 0.11692E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2757.13574827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51903770
PAW double counting = 3101.38300205 -3039.78940399
entropy T*S EENTRO = 0.02927098
eigenvalues EBANDS = -631.00797209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72348068 eV
energy without entropy = -91.75275166 energy(sigma->0) = -91.73323767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8394461E+00 (-0.1807843E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0186688 magnetization
Broyden mixing:
rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00
rms(prec ) = 0.59269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1366 1.3845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2783.60025738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61356138
PAW double counting = 4721.14720968 -4659.65913696
entropy T*S EENTRO = 0.02655558
eigenvalues EBANDS = -605.69029981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88403458 eV
energy without entropy = -90.91059016 energy(sigma->0) = -90.89288644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3948723E+00 (-0.5677001E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0415358 magnetization
Broyden mixing:
rms(total) = 0.16886E+00 rms(broyden)= 0.16884E+00
rms(prec ) = 0.23315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.1860 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2798.89058618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86085922
PAW double counting = 5433.24485343 -5371.75823025
entropy T*S EENTRO = 0.02424620
eigenvalues EBANDS = -591.24863768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48916233 eV
energy without entropy = -90.51340853 energy(sigma->0) = -90.49724439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9481923E-01 (-0.1308703E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0449429 magnetization
Broyden mixing:
rms(total) = 0.43752E-01 rms(broyden)= 0.43730E-01
rms(prec ) = 0.90110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
2.3867 1.1087 1.1087 1.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2815.11300660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89337593
PAW double counting = 5731.67823134 -5670.24608227
entropy T*S EENTRO = 0.02282481
eigenvalues EBANDS = -575.90801926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39434310 eV
energy without entropy = -90.41716791 energy(sigma->0) = -90.40195137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7683484E-02 (-0.4959345E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0347324 magnetization
Broyden mixing:
rms(total) = 0.34227E-01 rms(broyden)= 0.34213E-01
rms(prec ) = 0.59784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5071
2.1699 2.1699 0.9320 1.1317 1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2823.66873091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25833378
PAW double counting = 5771.33436625 -5709.91665469
entropy T*S EENTRO = 0.02166361
eigenvalues EBANDS = -567.69397060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38665962 eV
energy without entropy = -90.40832323 energy(sigma->0) = -90.39388082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4327829E-02 (-0.1004263E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0392407 magnetization
Broyden mixing:
rms(total) = 0.12390E-01 rms(broyden)= 0.12383E-01
rms(prec ) = 0.34375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.6205 2.1428 1.0459 1.0459 1.1388 1.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2824.72979554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19518196
PAW double counting = 5712.93062089 -5651.47651449
entropy T*S EENTRO = 0.02187254
eigenvalues EBANDS = -566.61068575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39098744 eV
energy without entropy = -90.41285999 energy(sigma->0) = -90.39827829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2720457E-02 (-0.4846493E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0396811 magnetization
Broyden mixing:
rms(total) = 0.12089E-01 rms(broyden)= 0.12086E-01
rms(prec ) = 0.24204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
2.7432 2.7432 0.9601 1.1889 1.1889 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2827.75258213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29639246
PAW double counting = 5719.57829481 -5658.11808624
entropy T*S EENTRO = 0.02135596
eigenvalues EBANDS = -563.69741569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39370790 eV
energy without entropy = -90.41506386 energy(sigma->0) = -90.40082656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.4093065E-02 (-0.2190899E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0392968 magnetization
Broyden mixing:
rms(total) = 0.84149E-02 rms(broyden)= 0.84121E-02
rms(prec ) = 0.14921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
3.3328 2.3579 2.1031 0.9363 1.1003 1.1003 1.0486 1.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2829.09794226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29260871
PAW double counting = 5702.35297662 -5640.88402254
entropy T*S EENTRO = 0.02052787
eigenvalues EBANDS = -562.36028231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39780097 eV
energy without entropy = -90.41832883 energy(sigma->0) = -90.40464359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3198984E-02 (-0.1155774E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0378879 magnetization
Broyden mixing:
rms(total) = 0.60945E-02 rms(broyden)= 0.60925E-02
rms(prec ) = 0.96423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6964
4.1880 2.5663 2.2362 1.1560 1.1560 1.0320 0.9271 1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.32517716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33177173
PAW double counting = 5716.35464683 -5654.88597762
entropy T*S EENTRO = 0.02019829
eigenvalues EBANDS = -561.17479497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40099995 eV
energy without entropy = -90.42119824 energy(sigma->0) = -90.40773272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2033428E-02 (-0.3362068E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0380199 magnetization
Broyden mixing:
rms(total) = 0.25523E-02 rms(broyden)= 0.25513E-02
rms(prec ) = 0.50508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
5.5982 2.6904 2.3109 1.5379 0.9228 1.0818 1.1606 1.1606 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.61965337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32901085
PAW double counting = 5711.26111917 -5649.79201215
entropy T*S EENTRO = 0.02020537
eigenvalues EBANDS = -560.88003619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40303338 eV
energy without entropy = -90.42323875 energy(sigma->0) = -90.40976850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1857596E-02 (-0.3336185E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0385734 magnetization
Broyden mixing:
rms(total) = 0.24958E-02 rms(broyden)= 0.24944E-02
rms(prec ) = 0.37282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8217
5.7959 2.7864 2.4135 1.0864 1.0864 1.4798 1.1791 1.1791 1.1763 0.9509
0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.67779158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32178123
PAW double counting = 5710.27413802 -5648.80455125
entropy T*S EENTRO = 0.02025471
eigenvalues EBANDS = -560.81705505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40489097 eV
energy without entropy = -90.42514569 energy(sigma->0) = -90.41164255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5985294E-03 (-0.6582850E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0383154 magnetization
Broyden mixing:
rms(total) = 0.12408E-02 rms(broyden)= 0.12403E-02
rms(prec ) = 0.20004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
6.1554 2.8260 2.4638 1.7919 1.7919 1.0934 1.0934 1.1677 1.1677 1.0598
0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.72529886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32222179
PAW double counting = 5711.49458052 -5650.02573530
entropy T*S EENTRO = 0.02012580
eigenvalues EBANDS = -560.76971639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40548950 eV
energy without entropy = -90.42561531 energy(sigma->0) = -90.41219810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5381983E-03 (-0.1466139E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0382146 magnetization
Broyden mixing:
rms(total) = 0.17171E-02 rms(broyden)= 0.17160E-02
rms(prec ) = 0.22045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
6.9815 3.6535 2.5676 2.1410 1.1398 1.1398 0.9189 1.0724 1.0724 1.1005
1.1005 1.0638 1.0638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.69850215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31934027
PAW double counting = 5711.98612593 -5650.51730515
entropy T*S EENTRO = 0.01999601
eigenvalues EBANDS = -560.79401555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40602770 eV
energy without entropy = -90.42602371 energy(sigma->0) = -90.41269304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5969246E-04 (-0.1457122E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0382775 magnetization
Broyden mixing:
rms(total) = 0.87870E-03 rms(broyden)= 0.87865E-03
rms(prec ) = 0.11616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
7.1448 3.9172 2.5674 2.2361 1.2849 1.2849 1.4801 1.0756 1.0756 1.1267
1.1267 0.9855 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.68264793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31806325
PAW double counting = 5711.54651242 -5650.07772626
entropy T*S EENTRO = 0.02006228
eigenvalues EBANDS = -560.80868409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40608739 eV
energy without entropy = -90.42614968 energy(sigma->0) = -90.41277482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.9198319E-04 (-0.6085122E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0384475 magnetization
Broyden mixing:
rms(total) = 0.97231E-03 rms(broyden)= 0.97107E-03
rms(prec ) = 0.12439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.4981 4.1573 2.5261 2.5261 1.7250 1.1457 1.1457 1.0247 1.0247 1.1478
1.1478 1.0908 0.9700 0.8962 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.66242211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31704549
PAW double counting = 5711.28315087 -5649.81407482
entropy T*S EENTRO = 0.02012358
eigenvalues EBANDS = -560.82833533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40617938 eV
energy without entropy = -90.42630296 energy(sigma->0) = -90.41288724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3779796E-04 (-0.6371717E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0383863 magnetization
Broyden mixing:
rms(total) = 0.47918E-03 rms(broyden)= 0.47913E-03
rms(prec ) = 0.61771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
7.6809 4.5203 2.7121 2.4874 2.0928 1.0820 1.0820 1.4899 1.0631 1.0631
1.1515 1.1515 1.0699 0.9601 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.66252950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31739887
PAW double counting = 5711.57940000 -5650.11048287
entropy T*S EENTRO = 0.02007670
eigenvalues EBANDS = -560.82841332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40621718 eV
energy without entropy = -90.42629388 energy(sigma->0) = -90.41290941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.2127216E-04 (-0.8868437E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0383543 magnetization
Broyden mixing:
rms(total) = 0.92643E-04 rms(broyden)= 0.91604E-04
rms(prec ) = 0.13983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9461
7.7535 4.8441 2.9401 2.2626 2.2626 1.0924 1.0924 1.0595 1.0595 1.3385
1.3385 1.1674 1.1674 0.9625 0.9625 0.9269 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.66432775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31763578
PAW double counting = 5711.62876849 -5650.15983265
entropy T*S EENTRO = 0.02004770
eigenvalues EBANDS = -560.82686295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40623845 eV
energy without entropy = -90.42628614 energy(sigma->0) = -90.41292101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5383260E-05 (-0.2353818E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0383543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.64318174
-Hartree energ DENC = -2830.66566019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31774264
PAW double counting = 5711.67470945 -5650.20579318
entropy T*S EENTRO = 0.02003780
eigenvalues EBANDS = -560.82561329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40624383 eV
energy without entropy = -90.42628163 energy(sigma->0) = -90.41292310
--------------------------------------------------------------------------------------------------------
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 -79.6787 2 -79.5966 3 -79.6124 4 -79.6728 5 -93.0852
6 -93.0542 7 -93.0099 8 -92.6598 9 -39.6035 10 -39.5890
11 -39.5922 12 -39.6252 13 -39.6235 14 -39.6089 15 -39.6350
16 -39.6078 17 -39.5890 18 -43.9201
E-fermi : -5.7630 XC(G=0): -2.6688 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1901 2.00000
2 -23.9663 2.00000
3 -23.6188 2.00000
4 -23.3109 2.00000
5 -14.0778 2.00000
6 -13.2883 2.00000
7 -12.4900 2.00000
8 -11.5069 2.00000
9 -10.4553 2.00000
10 -9.8784 2.00000
11 -9.4266 2.00000
12 -9.1696 2.00000
13 -8.9974 2.00000
14 -8.7508 2.00000
15 -8.2364 2.00000
16 -8.0558 2.00000
17 -7.8475 2.00000
18 -7.6073 2.00000
19 -7.2388 2.00000
20 -6.8116 2.00000
21 -6.6725 2.00000
22 -6.3986 2.00007
23 -6.3737 2.00014
24 -6.1129 2.03292
25 -5.9166 1.96282
26 -0.1202 0.00000
27 0.1981 0.00000
28 0.6032 0.00000
29 0.6492 0.00000
30 0.6754 0.00000
31 1.1154 0.00000
32 1.4703 0.00000
33 1.5465 0.00000
34 1.6492 0.00000
35 1.6659 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1905 2.00000
2 -23.9669 2.00000
3 -23.6192 2.00000
4 -23.3114 2.00000
5 -14.0780 2.00000
6 -13.2887 2.00000
7 -12.4905 2.00000
8 -11.5075 2.00000
9 -10.4541 2.00000
10 -9.8797 2.00000
11 -9.4284 2.00000
12 -9.1692 2.00000
13 -8.9969 2.00000
14 -8.7517 2.00000
15 -8.2371 2.00000
16 -8.0561 2.00000
17 -7.8483 2.00000
18 -7.6073 2.00000
19 -7.2404 2.00000
20 -6.8133 2.00000
21 -6.6730 2.00000
22 -6.4005 2.00006
23 -6.3751 2.00013
24 -6.1080 2.03494
25 -5.9226 1.97890
26 0.0064 0.00000
27 0.2710 0.00000
28 0.5181 0.00000
29 0.6163 0.00000
30 0.7261 0.00000
31 0.9606 0.00000
32 1.2441 0.00000
33 1.4664 0.00000
34 1.6807 0.00000
35 1.7605 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1906 2.00000
2 -23.9669 2.00000
3 -23.6193 2.00000
4 -23.3113 2.00000
5 -14.0778 2.00000
6 -13.2886 2.00000
7 -12.4912 2.00000
8 -11.5075 2.00000
9 -10.4529 2.00000
10 -9.8799 2.00000
11 -9.4298 2.00000
12 -9.1704 2.00000
13 -8.9963 2.00000
14 -8.7482 2.00000
15 -8.2371 2.00000
16 -8.0605 2.00000
17 -7.8494 2.00000
18 -7.6099 2.00000
19 -7.2384 2.00000
20 -6.8147 2.00000
21 -6.6714 2.00000
22 -6.4002 2.00006
23 -6.3694 2.00016
24 -6.1153 2.03191
25 -5.9139 1.95483
26 -0.0928 0.00000
27 0.2698 0.00000
28 0.5174 0.00000
29 0.6420 0.00000
30 0.9080 0.00000
31 1.0345 0.00000
32 1.1051 0.00000
33 1.5669 0.00000
34 1.6143 0.00000
35 1.6837 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1906 2.00000
2 -23.9669 2.00000
3 -23.6193 2.00000
4 -23.3112 2.00000
5 -14.0781 2.00000
6 -13.2884 2.00000
7 -12.4907 2.00000
8 -11.5075 2.00000
9 -10.4553 2.00000
10 -9.8789 2.00000
11 -9.4274 2.00000
12 -9.1709 2.00000
13 -8.9962 2.00000
14 -8.7526 2.00000
15 -8.2350 2.00000
16 -8.0572 2.00000
17 -7.8477 2.00000
18 -7.6090 2.00000
19 -7.2413 2.00000
20 -6.8111 2.00000
21 -6.6720 2.00000
22 -6.3995 2.00007
23 -6.3748 2.00013
24 -6.1141 2.03242
25 -5.9173 1.96458
26 -0.0926 0.00000
27 0.2221 0.00000
28 0.5334 0.00000
29 0.6684 0.00000
30 0.7916 0.00000
31 1.0712 0.00000
32 1.2816 0.00000
33 1.5006 0.00000
34 1.5165 0.00000
35 1.7610 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1906 2.00000
2 -23.9668 2.00000
3 -23.6192 2.00000
4 -23.3113 2.00000
5 -14.0778 2.00000
6 -13.2885 2.00000
7 -12.4913 2.00000
8 -11.5078 2.00000
9 -10.4514 2.00000
10 -9.8807 2.00000
11 -9.4311 2.00000
12 -9.1694 2.00000
13 -8.9954 2.00000
14 -8.7488 2.00000
15 -8.2373 2.00000
16 -8.0603 2.00000
17 -7.8497 2.00000
18 -7.6091 2.00000
19 -7.2392 2.00000
20 -6.8156 2.00000
21 -6.6709 2.00000
22 -6.4005 2.00006
23 -6.3707 2.00015
24 -6.1097 2.03425
25 -5.9190 1.96953
26 0.0211 0.00000
27 0.3137 0.00000
28 0.5232 0.00000
29 0.6615 0.00000
30 0.8090 0.00000
31 1.0113 0.00000
32 1.1794 0.00000
33 1.3385 0.00000
34 1.4336 0.00000
35 1.6931 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1906 2.00000
2 -23.9667 2.00000
3 -23.6193 2.00000
4 -23.3113 2.00000
5 -14.0778 2.00000
6 -13.2883 2.00000
7 -12.4915 2.00000
8 -11.5074 2.00000
9 -10.4525 2.00000
10 -9.8798 2.00000
11 -9.4301 2.00000
12 -9.1714 2.00000
13 -8.9943 2.00000
14 -8.7496 2.00000
15 -8.2351 2.00000
16 -8.0614 2.00000
17 -7.8489 2.00000
18 -7.6107 2.00000
19 -7.2401 2.00000
20 -6.8136 2.00000
21 -6.6702 2.00000
22 -6.4003 2.00006
23 -6.3701 2.00015
24 -6.1158 2.03173
25 -5.9136 1.95406
26 -0.0921 0.00000
27 0.2715 0.00000
28 0.6134 0.00000
29 0.6695 0.00000
30 0.8354 0.00000
31 1.0375 0.00000
32 1.2609 0.00000
33 1.3796 0.00000
34 1.5374 0.00000
35 1.6487 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1906 2.00000
2 -23.9668 2.00000
3 -23.6192 2.00000
4 -23.3113 2.00000
5 -14.0781 2.00000
6 -13.2884 2.00000
7 -12.4908 2.00000
8 -11.5074 2.00000
9 -10.4539 2.00000
10 -9.8796 2.00000
11 -9.4286 2.00000
12 -9.1700 2.00000
13 -8.9953 2.00000
14 -8.7530 2.00000
15 -8.2352 2.00000
16 -8.0570 2.00000
17 -7.8479 2.00000
18 -7.6081 2.00000
19 -7.2421 2.00000
20 -6.8120 2.00000
21 -6.6718 2.00000
22 -6.4006 2.00006
23 -6.3757 2.00013
24 -6.1083 2.03482
25 -5.9225 1.97883
26 0.0024 0.00000
27 0.2714 0.00000
28 0.5858 0.00000
29 0.6468 0.00000
30 0.7980 0.00000
31 1.0478 0.00000
32 1.2287 0.00000
33 1.3618 0.00000
34 1.4747 0.00000
35 1.7143 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1902 2.00000
2 -23.9665 2.00000
3 -23.6189 2.00000
4 -23.3108 2.00000
5 -14.0777 2.00000
6 -13.2881 2.00000
7 -12.4913 2.00000
8 -11.5071 2.00000
9 -10.4508 2.00000
10 -9.8804 2.00000
11 -9.4311 2.00000
12 -9.1701 2.00000
13 -8.9933 2.00000
14 -8.7496 2.00000
15 -8.2348 2.00000
16 -8.0607 2.00000
17 -7.8489 2.00000
18 -7.6094 2.00000
19 -7.2404 2.00000
20 -6.8139 2.00000
21 -6.6693 2.00000
22 -6.4003 2.00006
23 -6.3708 2.00015
24 -6.1095 2.03431
25 -5.9183 1.96751
26 0.0105 0.00000
27 0.3046 0.00000
28 0.5559 0.00000
29 0.7054 0.00000
30 0.9041 0.00000
31 1.0857 0.00000
32 1.2043 0.00000
33 1.3417 0.00000
34 1.3941 0.00000
35 1.6750 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
13.681 -16.763 -0.029 -0.014 0.004 0.036 0.018 -0.005
-16.763 20.569 0.036 0.018 -0.005 -0.046 -0.023 0.006
-0.029 0.036 -10.245 0.027 -0.050 12.654 -0.036 0.067
-0.014 0.018 0.027 -10.256 0.068 -0.036 12.669 -0.091
0.004 -0.005 -0.050 0.068 -10.331 0.067 -0.091 12.769
0.036 -0.046 12.654 -0.036 0.067 -15.549 0.048 -0.089
0.018 -0.023 -0.036 12.669 -0.091 0.048 -15.569 0.122
-0.005 0.006 0.067 -0.091 12.769 -0.089 0.122 -15.704
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.099 0.048 -0.013 0.039 0.019 -0.005
0.584 0.140 0.092 0.046 -0.013 0.017 0.009 -0.002
0.099 0.092 2.281 -0.054 0.100 0.284 -0.037 0.068
0.048 0.046 -0.054 2.311 -0.139 -0.037 0.300 -0.093
-0.013 -0.013 0.100 -0.139 2.456 0.068 -0.093 0.401
0.039 0.017 0.284 -0.037 0.068 0.040 -0.010 0.019
0.019 0.009 -0.037 0.300 -0.093 -0.010 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 -89.44196 889.43611 58.64694 49.46257 -144.05249 -600.75685
Hartree 670.57201 1347.85850 812.23342 23.73734 -71.53420 -450.41883
E(xc) -204.15771 -203.54653 -204.18889 0.05599 -0.23406 -0.20595
Local -1164.41111 -2797.75448 -1453.15339 -72.70586 204.04094 1047.85792
n-local 15.75687 16.67646 17.26152 -0.31554 -0.27703 0.59321
augment 7.56327 6.85999 7.27158 0.10196 0.61652 -0.22034
Kinetic 753.22760 729.83573 751.07198 -0.27104 11.61251 2.85032
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3579682 -3.1011606 -3.3237778 0.0654030 0.1722001 -0.3005146
in kB -5.3800605 -4.9686092 -5.3252814 0.1047871 0.2758951 -0.4814776
external PRESSURE = -5.2246504 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
-----------------------------------------------------------------------------------------------
-.377E+02 0.154E+03 0.534E+02 0.393E+02 -.166E+03 -.592E+02 -.160E+01 0.117E+02 0.577E+01 -.145E-03 -.218E-03 -.139E-03
-.138E+02 -.411E+02 0.128E+03 -.230E+01 0.376E+02 -.139E+03 0.161E+02 0.346E+01 0.107E+02 -.702E-03 0.183E-03 -.488E-03
0.478E+02 0.830E+02 -.157E+03 -.418E+02 -.907E+02 0.174E+03 -.600E+01 0.783E+01 -.167E+02 -.754E-03 0.824E-03 0.227E-03
-.124E+02 -.168E+03 -.149E+02 0.487E+02 0.178E+03 0.228E+02 -.367E+02 -.967E+01 -.805E+01 -.517E-03 0.397E-03 0.534E-03
0.966E+02 0.145E+03 0.625E+01 -.990E+02 -.148E+03 -.658E+01 0.238E+01 0.254E+01 0.319E+00 0.118E-03 -.252E-03 -.440E-03
-.155E+03 0.644E+02 0.319E+02 0.159E+03 -.652E+02 -.320E+02 -.406E+01 0.863E+00 0.123E+00 -.520E-03 0.300E-03 -.108E-03
0.969E+02 -.519E+02 -.134E+03 -.989E+02 0.537E+02 0.136E+03 0.201E+01 -.176E+01 -.206E+01 -.550E-03 0.906E-03 0.382E-03
-.504E+02 -.142E+03 0.455E+02 0.513E+02 0.145E+03 -.457E+02 -.960E+00 -.324E+01 0.189E+00 -.320E-03 -.366E-03 -.254E-04
0.359E+01 0.457E+02 -.204E+02 -.325E+01 -.485E+02 0.218E+02 -.346E+00 0.283E+01 -.145E+01 -.570E-04 -.129E-03 0.252E-04
0.438E+02 0.156E+02 0.274E+02 -.462E+02 -.156E+02 -.292E+02 0.246E+01 -.370E-01 0.191E+01 -.595E-04 0.186E-04 -.485E-05
-.294E+02 0.289E+02 0.354E+02 0.307E+02 -.306E+02 -.379E+02 -.123E+01 0.175E+01 0.239E+01 -.117E-04 -.428E-05 -.247E-04
-.447E+02 0.124E+01 -.270E+02 0.469E+02 -.701E+00 0.293E+02 -.212E+01 -.524E+00 -.228E+01 0.506E-04 0.401E-04 0.609E-04
0.492E+02 -.755E+01 -.128E+02 -.522E+02 0.768E+01 0.128E+02 0.308E+01 -.179E+00 0.974E-02 0.217E-04 0.811E-04 0.528E-04
-.670E+01 -.143E+02 -.470E+02 0.796E+01 0.150E+02 0.499E+02 -.127E+01 -.694E+00 -.288E+01 -.905E-04 0.906E-04 0.555E-05
0.240E+02 -.301E+02 0.203E+02 -.266E+02 0.315E+02 -.210E+02 0.262E+01 -.144E+01 0.779E+00 -.681E-04 -.528E-05 0.266E-05
-.293E+02 -.185E+02 0.300E+02 0.314E+02 0.191E+02 -.323E+02 -.210E+01 -.556E+00 0.223E+01 -.156E-04 -.317E-05 -.607E-04
-.237E+02 -.279E+02 -.240E+02 0.247E+02 0.290E+02 0.267E+02 -.990E+00 -.109E+01 -.274E+01 -.559E-04 0.169E-04 0.438E-04
0.652E+02 -.460E+02 0.645E+02 -.698E+02 0.485E+02 -.700E+02 0.493E+01 -.258E+01 0.581E+01 -.591E-04 0.211E-04 0.903E-04
-----------------------------------------------------------------------------------------------
0.238E+02 -.918E+01 0.597E+01 -.568E-13 0.568E-13 -.426E-13 -.237E+02 0.917E+01 -.596E+01 -.374E-02 0.190E-02 0.135E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57838 2.65630 4.91959 -0.012500 -0.005511 -0.000787
5.31941 4.94471 3.69594 0.027088 -0.122252 0.016753
3.05986 3.49916 7.00438 -0.039676 0.093750 -0.030886
3.19968 6.14199 6.27097 -0.342190 0.029448 -0.198609
3.24240 2.37403 5.82218 -0.052208 -0.021444 -0.010994
5.82967 3.50967 4.30535 -0.030448 0.019723 -0.028123
2.58908 5.03794 7.35602 -0.003623 0.043618 0.008727
5.62775 6.56245 3.62027 -0.129811 0.107126 0.036319
3.40070 1.05528 6.49116 -0.001788 0.028650 -0.032527
2.05858 2.39789 4.90938 0.045953 0.002199 0.048112
6.40408 2.70034 3.20377 0.028284 -0.029298 -0.058427
6.83078 3.76180 5.37645 0.040615 0.013689 0.071710
1.09352 5.12484 7.33930 0.090969 -0.047024 0.007990
3.17193 5.35891 8.68340 -0.015589 0.007204 -0.041341
4.35733 7.25307 3.25141 -0.000929 -0.003386 0.021315
6.63835 6.82606 2.55839 0.066697 0.014667 -0.032962
6.12103 7.08510 4.92894 0.027833 -0.030266 -0.028196
2.57835 6.43563 5.57369 0.301322 -0.100893 0.251928
-----------------------------------------------------------------------------------
total drift: 0.003108 -0.008145 0.012186
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4062438311 eV
energy without entropy= -90.4262816347 energy(sigma->0) = -90.41292310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.222
2 1.235 2.973 0.005 4.212
3 1.237 2.972 0.005 4.214
4 1.247 2.934 0.010 4.191
5 0.670 0.956 0.309 1.935
6 0.670 0.961 0.313 1.943
7 0.674 0.956 0.294 1.925
8 0.687 0.979 0.203 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 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 15.73 1.14 26.04
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): 162.142
User time (sec): 161.282
System time (sec): 0.860
Elapsed time (sec): 162.531
Maximum memory used (kb): 884412.
Average memory used (kb): N/A
Minor page faults: 177912
Major page faults: 0
Voluntary context switches: 6661