./iterations/neb0_image02_iter296_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 10:18:59
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 0.454 0.268 0.482- 6 1.63 5 1.64
2 0.542 0.493 0.365- 8 1.64 6 1.64
3 0.311 0.360 0.693- 7 1.63 5 1.65
4 0.252 0.613 0.612- 18 0.97 7 1.65
5 0.325 0.242 0.580- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.585 0.348 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.241 0.502 0.734- 13 1.48 14 1.49 3 1.63 4 1.65
8 0.565 0.656 0.357- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.347 0.114 0.650- 5 1.48
10 0.203 0.238 0.495- 5 1.48
11 0.645 0.267 0.319- 6 1.48
12 0.681 0.370 0.540- 6 1.49
13 0.096 0.483 0.756- 7 1.48
14 0.311 0.551 0.856- 7 1.49
15 0.436 0.720 0.318- 8 1.49
16 0.671 0.690 0.258- 8 1.49
17 0.605 0.707 0.493- 8 1.50
18 0.340 0.650 0.595- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.453623510 0.268354910 0.481545350
0.541899730 0.493451270 0.365450580
0.310508230 0.360179210 0.693453430
0.252041510 0.613239490 0.611676850
0.325108670 0.241818060 0.579868800
0.585067770 0.347672610 0.427777570
0.240917880 0.502262280 0.733586480
0.565161250 0.655769000 0.357428950
0.347153590 0.113977400 0.650235310
0.203459590 0.238386670 0.495331930
0.645461520 0.266706500 0.319180980
0.680946380 0.369977250 0.539734780
0.095746120 0.483193440 0.756470090
0.310924390 0.550949490 0.855643220
0.436065580 0.719958700 0.318231690
0.670725430 0.689666610 0.257622420
0.604970780 0.707343390 0.492918930
0.340304590 0.649612020 0.594900200
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)
0.45362351 0.26835491 0.48154535
0.54189973 0.49345127 0.36545058
0.31050823 0.36017921 0.69345343
0.25204151 0.61323949 0.61167685
0.32510867 0.24181806 0.57986880
0.58506777 0.34767261 0.42777757
0.24091788 0.50226228 0.73358648
0.56516125 0.65576900 0.35742895
0.34715359 0.11397740 0.65023531
0.20345959 0.23838667 0.49533193
0.64546152 0.26670650 0.31918098
0.68094638 0.36997725 0.53973478
0.09574612 0.48319344 0.75647009
0.31092439 0.55094949 0.85564322
0.43606558 0.71995870 0.31823169
0.67072543 0.68966661 0.25762242
0.60497078 0.70734339 0.49291893
0.34030459 0.64961202 0.59490020
position of ions in cartesian coordinates (Angst):
4.53623510 2.68354910 4.81545350
5.41899730 4.93451270 3.65450580
3.10508230 3.60179210 6.93453430
2.52041510 6.13239490 6.11676850
3.25108670 2.41818060 5.79868800
5.85067770 3.47672610 4.27777570
2.40917880 5.02262280 7.33586480
5.65161250 6.55769000 3.57428950
3.47153590 1.13977400 6.50235310
2.03459590 2.38386670 4.95331930
6.45461520 2.66706500 3.19180980
6.80946380 3.69977250 5.39734780
0.95746120 4.83193440 7.56470090
3.10924390 5.50949490 8.55643220
4.36065580 7.19958700 3.18231690
6.70725430 6.89666610 2.57622420
6.04970780 7.07343390 4.92918930
3.40304590 6.49612020 5.94900200
--------------------------------------------------------------------------------------------------------
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 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 : 624
total energy-change (2. order) : 0.3663095E+03 (-0.1430459E+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 = 829.93431618
-Hartree energ DENC = -2623.16060560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86156611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01411245
eigenvalues EBANDS = -273.03651816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.30946406 eV
energy without entropy = 366.32357651 energy(sigma->0) = 366.31416821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3647192E+03 (-0.3528248E+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 = 829.93431618
-Hartree energ DENC = -2623.16060560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86156611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145051
eigenvalues EBANDS = -637.77130375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.59024143 eV
energy without entropy = 1.58879092 energy(sigma->0) = 1.58975793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9715614E+02 (-0.9682243E+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 = 829.93431618
-Hartree energ DENC = -2623.16060560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86156611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02488499
eigenvalues EBANDS = -734.95087332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56589366 eV
energy without entropy = -95.59077865 energy(sigma->0) = -95.57418866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4726453E+01 (-0.4715197E+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 = 829.93431618
-Hartree energ DENC = -2623.16060560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86156611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03088015
eigenvalues EBANDS = -739.68332190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29234707 eV
energy without entropy = -100.32322723 energy(sigma->0) = -100.30264046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9387647E-01 (-0.9383819E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6745799 magnetization
Broyden mixing:
rms(total) = 0.22334E+01 rms(broyden)= 0.22324E+01
rms(prec ) = 0.27442E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2623.16060560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86156611
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03059004
eigenvalues EBANDS = -739.77690826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38622355 eV
energy without entropy = -100.41681359 energy(sigma->0) = -100.39642023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8709740E+01 (-0.3086825E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1144307 magnetization
Broyden mixing:
rms(total) = 0.11767E+01 rms(broyden)= 0.11763E+01
rms(prec ) = 0.13097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2726.50699034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66335668
PAW double counting = 3120.67962661 -3059.10378123
entropy T*S EENTRO = 0.03425193
eigenvalues EBANDS = -633.01241432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67648329 eV
energy without entropy = -91.71073522 energy(sigma->0) = -91.68790060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8352109E+00 (-0.1822139E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0257344 magnetization
Broyden mixing:
rms(total) = 0.48441E+00 rms(broyden)= 0.48434E+00
rms(prec ) = 0.58914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1369 1.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2753.26637312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80255184
PAW double counting = 4781.18572094 -4719.73002186
entropy T*S EENTRO = 0.03456115
eigenvalues EBANDS = -607.43717874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84127242 eV
energy without entropy = -90.87583357 energy(sigma->0) = -90.85279280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3761853E+00 (-0.5406381E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0462248 magnetization
Broyden mixing:
rms(total) = 0.17067E+00 rms(broyden)= 0.17065E+00
rms(prec ) = 0.22988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
2.1754 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2768.22976607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04942848
PAW double counting = 5508.00839880 -5446.55578250
entropy T*S EENTRO = 0.02817640
eigenvalues EBANDS = -593.33500960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46508711 eV
energy without entropy = -90.49326351 energy(sigma->0) = -90.47447924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8254563E-01 (-0.1233790E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0514331 magnetization
Broyden mixing:
rms(total) = 0.44044E-01 rms(broyden)= 0.44013E-01
rms(prec ) = 0.84472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
2.3229 1.0963 1.1790 1.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2783.33550278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03937577
PAW double counting = 5804.16780129 -5742.76367822
entropy T*S EENTRO = 0.02595026
eigenvalues EBANDS = -579.08595518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38254148 eV
energy without entropy = -90.40849174 energy(sigma->0) = -90.39119156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.4072195E-02 (-0.3740301E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0438026 magnetization
Broyden mixing:
rms(total) = 0.32413E-01 rms(broyden)= 0.32400E-01
rms(prec ) = 0.58754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
2.2132 1.6110 0.9276 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2789.46299561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32278244
PAW double counting = 5842.53499853 -5781.14537185
entropy T*S EENTRO = 0.02596896
eigenvalues EBANDS = -573.22331913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37846928 eV
energy without entropy = -90.40443824 energy(sigma->0) = -90.38712560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3159718E-02 (-0.7775009E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0454718 magnetization
Broyden mixing:
rms(total) = 0.14371E-01 rms(broyden)= 0.14358E-01
rms(prec ) = 0.37519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.5557 2.1251 1.0299 1.0299 1.0179 1.0179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2791.39464842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34252478
PAW double counting = 5815.63080205 -5754.21932487
entropy T*S EENTRO = 0.02640101
eigenvalues EBANDS = -571.33685092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38162900 eV
energy without entropy = -90.40803001 energy(sigma->0) = -90.39042934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2689804E-02 (-0.3572417E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0449180 magnetization
Broyden mixing:
rms(total) = 0.10501E-01 rms(broyden)= 0.10499E-01
rms(prec ) = 0.23997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.6179 2.6179 1.1504 1.1504 0.9291 0.9961 0.9961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2794.66998191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45082571
PAW double counting = 5813.67849361 -5752.25925509
entropy T*S EENTRO = 0.02618027
eigenvalues EBANDS = -568.18004877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38431880 eV
energy without entropy = -90.41049908 energy(sigma->0) = -90.39304556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3513736E-02 (-0.2013404E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0455633 magnetization
Broyden mixing:
rms(total) = 0.71821E-02 rms(broyden)= 0.71792E-02
rms(prec ) = 0.14853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6011
3.0777 2.6592 1.9801 1.1145 1.1145 0.9119 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2796.04858196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45264465
PAW double counting = 5793.88822679 -5732.45767289
entropy T*S EENTRO = 0.02599771
eigenvalues EBANDS = -566.81791422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38783254 eV
energy without entropy = -90.41383025 energy(sigma->0) = -90.39649844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3745928E-02 (-0.8860904E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0449986 magnetization
Broyden mixing:
rms(total) = 0.42887E-02 rms(broyden)= 0.42878E-02
rms(prec ) = 0.77918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6835
4.1126 2.6244 2.0634 1.1633 1.1633 0.9589 1.0919 0.9867 0.9867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.42337752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48047904
PAW double counting = 5797.33689038 -5735.90419336
entropy T*S EENTRO = 0.02598115
eigenvalues EBANDS = -565.47682553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39157847 eV
energy without entropy = -90.41755962 energy(sigma->0) = -90.40023885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1403411E-02 (-0.1997258E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0446382 magnetization
Broyden mixing:
rms(total) = 0.21506E-02 rms(broyden)= 0.21496E-02
rms(prec ) = 0.45936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
5.3028 2.6655 2.2795 1.7567 0.9780 0.9780 1.1359 1.1359 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.79229707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48145494
PAW double counting = 5793.94867989 -5732.51584162
entropy T*S EENTRO = 0.02603780
eigenvalues EBANDS = -565.11048319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39298188 eV
energy without entropy = -90.41901968 energy(sigma->0) = -90.40166115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1658655E-02 (-0.2529578E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0447856 magnetization
Broyden mixing:
rms(total) = 0.19490E-02 rms(broyden)= 0.19477E-02
rms(prec ) = 0.30868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8317
5.7799 2.8397 2.5856 1.3984 1.1906 1.1906 0.8984 1.1534 1.1290 0.9913
0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.89870566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47687940
PAW double counting = 5794.70528571 -5733.27222349
entropy T*S EENTRO = 0.02611439
eigenvalues EBANDS = -565.00145826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39464054 eV
energy without entropy = -90.42075493 energy(sigma->0) = -90.40334533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5484459E-03 (-0.8679283E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0447698 magnetization
Broyden mixing:
rms(total) = 0.16321E-02 rms(broyden)= 0.16314E-02
rms(prec ) = 0.22895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7877
6.1207 2.8923 2.4604 1.6587 0.9852 0.9852 1.2162 1.2162 1.1254 1.1254
0.8334 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.95859600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47817333
PAW double counting = 5796.47849321 -5735.04603230
entropy T*S EENTRO = 0.02607815
eigenvalues EBANDS = -564.94277274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39518898 eV
energy without entropy = -90.42126713 energy(sigma->0) = -90.40388170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2148453E-03 (-0.4941997E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0448502 magnetization
Broyden mixing:
rms(total) = 0.11485E-02 rms(broyden)= 0.11478E-02
rms(prec ) = 0.16156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8445
6.7388 3.3151 2.5584 1.9840 1.2137 1.1586 1.1586 0.9772 0.9164 0.9846
0.9846 0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.91410445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47425857
PAW double counting = 5795.26436227 -5733.83164462
entropy T*S EENTRO = 0.02604665
eigenvalues EBANDS = -564.98378962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39540383 eV
energy without entropy = -90.42145048 energy(sigma->0) = -90.40408605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) :-0.1443310E-03 (-0.2818435E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0448639 magnetization
Broyden mixing:
rms(total) = 0.42070E-03 rms(broyden)= 0.41966E-03
rms(prec ) = 0.66974E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
7.1639 3.7335 2.6157 2.2631 1.3652 1.0517 1.0517 0.9803 0.9803 1.1596
1.1596 1.1037 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.90888216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47352661
PAW double counting = 5795.53452980 -5734.10186989
entropy T*S EENTRO = 0.02606434
eigenvalues EBANDS = -564.98838423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39554816 eV
energy without entropy = -90.42161249 energy(sigma->0) = -90.40423627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8877980E-04 (-0.1250272E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0448407 magnetization
Broyden mixing:
rms(total) = 0.36121E-03 rms(broyden)= 0.36101E-03
rms(prec ) = 0.49366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
7.4798 4.2890 2.6284 2.4793 1.7143 1.3374 1.1631 1.1631 1.0501 0.9308
0.9308 0.9818 0.9818 1.0008 1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.90104018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47332863
PAW double counting = 5795.59527084 -5734.16268852
entropy T*S EENTRO = 0.02607486
eigenvalues EBANDS = -564.99604993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39563694 eV
energy without entropy = -90.42171179 energy(sigma->0) = -90.40432856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3860260E-04 (-0.5372932E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0448265 magnetization
Broyden mixing:
rms(total) = 0.19912E-03 rms(broyden)= 0.19907E-03
rms(prec ) = 0.27021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9497
7.6070 4.5843 2.6407 2.6407 2.0096 1.0610 1.0610 0.9798 0.9798 1.1805
1.1805 1.2185 1.2185 0.9302 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.89552382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47341777
PAW double counting = 5795.63595765 -5734.20341962
entropy T*S EENTRO = 0.02607367
eigenvalues EBANDS = -565.00164855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39567554 eV
energy without entropy = -90.42174921 energy(sigma->0) = -90.40436676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.1175512E-04 (-0.2973727E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0448204 magnetization
Broyden mixing:
rms(total) = 0.14040E-03 rms(broyden)= 0.14023E-03
rms(prec ) = 0.18399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
7.7858 4.7195 2.9035 2.4966 2.0210 2.0210 1.0552 1.0552 0.9779 0.9779
1.1623 1.1623 1.1900 1.1900 1.0475 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.89590205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47357443
PAW double counting = 5795.56493263 -5734.13242269
entropy T*S EENTRO = 0.02606570
eigenvalues EBANDS = -565.00140270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39568730 eV
energy without entropy = -90.42175300 energy(sigma->0) = -90.40437586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3542770E-05 (-0.1015649E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0448204 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 829.93431618
-Hartree energ DENC = -2797.89596442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47351000
PAW double counting = 5795.42369305 -5733.99115066
entropy T*S EENTRO = 0.02606415
eigenvalues EBANDS = -565.00131032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39569084 eV
energy without entropy = -90.42175499 energy(sigma->0) = -90.40437889
--------------------------------------------------------------------------------------------------------
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 -79.8095 2 -79.7342 3 -79.6737 4 -79.5814 5 -93.1763
6 -93.1558 7 -92.8648 8 -92.8586 9 -39.7931 10 -39.7546
11 -39.6681 12 -39.6989 13 -39.5312 14 -39.4669 15 -39.7670
16 -39.8305 17 -39.7996 18 -43.9499
E-fermi : -5.8707 XC(G=0): -2.6782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2631 2.00000
2 -24.0554 2.00000
3 -23.7025 2.00000
4 -23.4177 2.00000
5 -14.2068 2.00000
6 -13.3800 2.00000
7 -12.6160 2.00000
8 -11.6371 2.00000
9 -10.5782 2.00000
10 -9.7589 2.00000
11 -9.5248 2.00000
12 -9.2755 2.00000
13 -9.0455 2.00000
14 -8.6929 2.00000
15 -8.4770 2.00000
16 -8.2179 2.00000
17 -8.0356 2.00000
18 -7.7422 2.00000
19 -7.1563 2.00000
20 -6.8731 2.00000
21 -6.7633 2.00000
22 -6.5398 2.00002
23 -6.3575 2.00310
24 -6.1550 2.06194
25 -6.0130 1.92761
26 -0.1186 0.00000
27 0.0903 0.00000
28 0.5136 0.00000
29 0.6050 0.00000
30 0.6980 0.00000
31 1.0798 0.00000
32 1.4136 0.00000
33 1.4728 0.00000
34 1.5849 0.00000
35 1.7367 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2636 2.00000
2 -24.0559 2.00000
3 -23.7030 2.00000
4 -23.4183 2.00000
5 -14.2071 2.00000
6 -13.3804 2.00000
7 -12.6165 2.00000
8 -11.6375 2.00000
9 -10.5779 2.00000
10 -9.7587 2.00000
11 -9.5274 2.00000
12 -9.2758 2.00000
13 -9.0451 2.00000
14 -8.6933 2.00000
15 -8.4770 2.00000
16 -8.2176 2.00000
17 -8.0366 2.00000
18 -7.7432 2.00000
19 -7.1590 2.00000
20 -6.8747 2.00000
21 -6.7634 2.00000
22 -6.5408 2.00002
23 -6.3592 2.00299
24 -6.1487 2.06429
25 -6.0202 1.95048
26 -0.0831 0.00000
27 0.1733 0.00000
28 0.5558 0.00000
29 0.6186 0.00000
30 0.7432 0.00000
31 0.8707 0.00000
32 1.2617 0.00000
33 1.4344 0.00000
34 1.6279 0.00000
35 1.7242 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2635 2.00000
2 -24.0559 2.00000
3 -23.7031 2.00000
4 -23.4182 2.00000
5 -14.2068 2.00000
6 -13.3803 2.00000
7 -12.6171 2.00000
8 -11.6377 2.00000
9 -10.5758 2.00000
10 -9.7614 2.00000
11 -9.5253 2.00000
12 -9.2763 2.00000
13 -9.0454 2.00000
14 -8.6920 2.00000
15 -8.4782 2.00000
16 -8.2201 2.00000
17 -8.0387 2.00000
18 -7.7410 2.00000
19 -7.1562 2.00000
20 -6.8758 2.00000
21 -6.7666 2.00000
22 -6.5421 2.00002
23 -6.3538 2.00335
24 -6.1556 2.06169
25 -6.0101 1.91752
26 -0.1058 0.00000
27 0.1928 0.00000
28 0.4988 0.00000
29 0.5971 0.00000
30 0.8620 0.00000
31 0.9854 0.00000
32 1.0369 0.00000
33 1.4377 0.00000
34 1.5463 0.00000
35 1.6966 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2637 2.00000
2 -24.0559 2.00000
3 -23.7030 2.00000
4 -23.4182 2.00000
5 -14.2071 2.00000
6 -13.3802 2.00000
7 -12.6166 2.00000
8 -11.6377 2.00000
9 -10.5782 2.00000
10 -9.7595 2.00000
11 -9.5255 2.00000
12 -9.2771 2.00000
13 -9.0446 2.00000
14 -8.6927 2.00000
15 -8.4777 2.00000
16 -8.2192 2.00000
17 -8.0366 2.00000
18 -7.7426 2.00000
19 -7.1577 2.00000
20 -6.8725 2.00000
21 -6.7641 2.00000
22 -6.5404 2.00002
23 -6.3589 2.00300
24 -6.1560 2.06153
25 -6.0135 1.92927
26 -0.0869 0.00000
27 0.1716 0.00000
28 0.4964 0.00000
29 0.5819 0.00000
30 0.7591 0.00000
31 1.0199 0.00000
32 1.1609 0.00000
33 1.4362 0.00000
34 1.5547 0.00000
35 1.6637 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2635 2.00000
2 -24.0560 2.00000
3 -23.7030 2.00000
4 -23.4182 2.00000
5 -14.2068 2.00000
6 -13.3802 2.00000
7 -12.6172 2.00000
8 -11.6376 2.00000
9 -10.5752 2.00000
10 -9.7607 2.00000
11 -9.5276 2.00000
12 -9.2762 2.00000
13 -9.0445 2.00000
14 -8.6920 2.00000
15 -8.4779 2.00000
16 -8.2193 2.00000
17 -8.0390 2.00000
18 -7.7413 2.00000
19 -7.1581 2.00000
20 -6.8766 2.00000
21 -6.7657 2.00000
22 -6.5419 2.00002
23 -6.3545 2.00330
24 -6.1488 2.06425
25 -6.0167 1.93983
26 -0.0666 0.00000
27 0.2342 0.00000
28 0.5226 0.00000
29 0.6933 0.00000
30 0.8165 0.00000
31 0.9670 0.00000
32 1.1686 0.00000
33 1.2836 0.00000
34 1.4756 0.00000
35 1.5678 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2636 2.00000
2 -24.0559 2.00000
3 -23.7031 2.00000
4 -23.4181 2.00000
5 -14.2069 2.00000
6 -13.3800 2.00000
7 -12.6173 2.00000
8 -11.6379 2.00000
9 -10.5754 2.00000
10 -9.7616 2.00000
11 -9.5255 2.00000
12 -9.2774 2.00000
13 -9.0439 2.00000
14 -8.6911 2.00000
15 -8.4786 2.00000
16 -8.2208 2.00000
17 -8.0393 2.00000
18 -7.7407 2.00000
19 -7.1568 2.00000
20 -6.8744 2.00000
21 -6.7665 2.00000
22 -6.5418 2.00002
23 -6.3543 2.00332
24 -6.1561 2.06150
25 -6.0100 1.91704
26 -0.0827 0.00000
27 0.2290 0.00000
28 0.5662 0.00000
29 0.6217 0.00000
30 0.8133 0.00000
31 0.9724 0.00000
32 1.1095 0.00000
33 1.2779 0.00000
34 1.4866 0.00000
35 1.6591 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2635 2.00000
2 -24.0559 2.00000
3 -23.7030 2.00000
4 -23.4182 2.00000
5 -14.2071 2.00000
6 -13.3801 2.00000
7 -12.6166 2.00000
8 -11.6375 2.00000
9 -10.5776 2.00000
10 -9.7588 2.00000
11 -9.5275 2.00000
12 -9.2769 2.00000
13 -9.0438 2.00000
14 -8.6924 2.00000
15 -8.4773 2.00000
16 -8.2185 2.00000
17 -8.0368 2.00000
18 -7.7427 2.00000
19 -7.1598 2.00000
20 -6.8732 2.00000
21 -6.7635 2.00000
22 -6.5405 2.00002
23 -6.3598 2.00295
24 -6.1487 2.06429
25 -6.0203 1.95106
26 -0.0616 0.00000
27 0.2250 0.00000
28 0.5785 0.00000
29 0.6312 0.00000
30 0.7790 0.00000
31 0.9985 0.00000
32 1.2222 0.00000
33 1.3051 0.00000
34 1.4174 0.00000
35 1.6028 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2631 2.00000
2 -24.0556 2.00000
3 -23.7026 2.00000
4 -23.4178 2.00000
5 -14.2067 2.00000
6 -13.3798 2.00000
7 -12.6171 2.00000
8 -11.6372 2.00000
9 -10.5746 2.00000
10 -9.7606 2.00000
11 -9.5274 2.00000
12 -9.2769 2.00000
13 -9.0428 2.00000
14 -8.6905 2.00000
15 -8.4777 2.00000
16 -8.2197 2.00000
17 -8.0392 2.00000
18 -7.7403 2.00000
19 -7.1583 2.00000
20 -6.8747 2.00000
21 -6.7653 2.00000
22 -6.5414 2.00002
23 -6.3546 2.00330
24 -6.1484 2.06439
25 -6.0161 1.93783
26 -0.0386 0.00000
27 0.2675 0.00000
28 0.5016 0.00000
29 0.6998 0.00000
30 0.9174 0.00000
31 1.0748 0.00000
32 1.1315 0.00000
33 1.3152 0.00000
34 1.3728 0.00000
35 1.5098 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
13.701 -16.789 -0.027 -0.021 -0.004 0.034 0.027 0.004
-16.789 20.603 0.034 0.027 0.004 -0.043 -0.034 -0.006
-0.027 0.034 -10.268 0.024 -0.048 12.687 -0.032 0.064
-0.021 0.027 0.024 -10.285 0.068 -0.032 12.709 -0.091
-0.004 0.004 -0.048 0.068 -10.360 0.064 -0.091 12.809
0.034 -0.043 12.687 -0.032 0.064 -15.595 0.043 -0.087
0.027 -0.034 -0.032 12.709 -0.091 0.043 -15.625 0.122
0.004 -0.006 0.064 -0.091 12.809 -0.087 0.122 -15.760
total augmentation occupancy for first ion, spin component: 1
3.033 0.585 0.095 0.071 0.014 0.038 0.029 0.005
0.585 0.141 0.087 0.068 0.010 0.017 0.013 0.002
0.095 0.087 2.277 -0.048 0.100 0.280 -0.032 0.066
0.071 0.068 -0.048 2.316 -0.140 -0.032 0.303 -0.094
0.014 0.010 0.100 -0.140 2.461 0.066 -0.094 0.404
0.038 0.017 0.280 -0.032 0.066 0.039 -0.009 0.019
0.029 0.013 -0.032 0.303 -0.094 -0.009 0.046 -0.026
0.005 0.002 0.066 -0.094 0.404 0.019 -0.026 0.075
------------------------ 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 29.10918 827.34366 -26.52061 9.24833 -144.95793 -608.70657
Hartree 759.51556 1285.36191 753.02005 -21.90166 -81.37823 -426.13145
E(xc) -204.25466 -203.74000 -204.48805 0.14220 -0.15787 -0.35573
Local -1362.15716 -2672.47552 -1319.12672 22.41268 218.14985 1017.77799
n-local 17.00484 16.60849 16.36703 0.27084 -0.49705 -0.62023
augment 6.84276 6.87434 8.04029 -0.57590 0.42809 0.72344
Kinetic 743.93424 730.66478 762.20838 -9.67168 8.13522 17.14857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4721864 -1.8292968 -2.9665963 -0.0751810 -0.2779274 -0.1639843
in kB -3.9608810 -2.9308579 -4.7530133 -0.1204533 -0.4452891 -0.2627320
external PRESSURE = -3.8815841 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
-----------------------------------------------------------------------------------------------
-.235E+02 0.150E+03 0.642E+02 0.220E+02 -.161E+03 -.728E+02 0.124E+01 0.109E+02 0.878E+01 0.370E-04 -.248E-03 0.279E-03
-.249E+02 -.438E+02 0.120E+03 0.117E+02 0.396E+02 -.131E+03 0.132E+02 0.403E+01 0.109E+02 0.288E-04 0.511E-04 0.733E-04
0.134E+02 0.722E+02 -.153E+03 -.233E+01 -.774E+02 0.167E+03 -.108E+02 0.463E+01 -.144E+02 0.917E-04 -.158E-03 0.302E-03
0.112E+03 -.158E+03 0.464E+02 -.146E+03 0.165E+03 -.633E+02 0.347E+02 -.661E+01 0.168E+02 0.498E-03 0.157E-03 0.573E-03
0.905E+02 0.145E+03 -.231E+01 -.933E+02 -.148E+03 0.214E+01 0.279E+01 0.316E+01 0.249E+00 -.171E-04 0.739E-04 0.402E-03
-.154E+03 0.665E+02 0.256E+02 0.158E+03 -.677E+02 -.254E+02 -.367E+01 0.142E+01 -.341E+00 0.103E-04 -.496E-04 0.673E-04
0.858E+02 -.446E+02 -.143E+03 -.871E+02 0.461E+02 0.146E+03 0.114E+01 -.120E+01 -.196E+01 0.175E-03 -.554E-03 0.366E-03
-.446E+02 -.143E+03 0.431E+02 0.448E+02 0.146E+03 -.430E+02 -.263E+00 -.291E+01 0.343E-01 -.614E-04 0.720E-04 0.862E-04
0.124E+01 0.457E+02 -.224E+02 -.722E+00 -.487E+02 0.240E+02 -.482E+00 0.282E+01 -.156E+01 -.175E-04 -.171E-04 0.310E-04
0.441E+02 0.177E+02 0.256E+02 -.468E+02 -.178E+02 -.275E+02 0.263E+01 0.722E-01 0.184E+01 0.745E-05 -.270E-04 0.657E-04
-.297E+02 0.291E+02 0.344E+02 0.310E+02 -.309E+02 -.368E+02 -.131E+01 0.175E+01 0.236E+01 -.411E-05 -.416E-04 0.287E-05
-.427E+02 0.204E+01 -.287E+02 0.447E+02 -.159E+01 0.311E+02 -.203E+01 -.462E+00 -.235E+01 0.595E-05 -.221E-04 0.353E-04
0.477E+02 0.939E+00 -.200E+02 -.510E+02 -.133E+01 0.204E+02 0.315E+01 0.403E+00 -.508E+00 0.103E-04 -.327E-04 0.266E-04
-.105E+02 -.185E+02 -.449E+02 0.119E+02 0.195E+02 0.475E+02 -.147E+01 -.103E+01 -.259E+01 0.438E-05 -.671E-05 -.182E-04
0.243E+02 -.288E+02 0.200E+02 -.270E+02 0.301E+02 -.209E+02 0.269E+01 -.133E+01 0.827E+00 0.230E-04 0.385E-04 0.241E-04
-.292E+02 -.197E+02 0.282E+02 0.314E+02 0.204E+02 -.302E+02 -.220E+01 -.716E+00 0.209E+01 -.296E-04 0.331E-04 0.716E-05
-.201E+02 -.277E+02 -.256E+02 0.209E+02 0.287E+02 0.283E+02 -.828E+00 -.104E+01 -.270E+01 -.386E-04 0.284E-04 0.125E-04
-.705E+02 -.558E+02 0.132E+02 0.780E+02 0.592E+02 -.149E+02 -.747E+01 -.327E+01 0.163E+01 0.408E-03 0.183E-03 -.974E-05
-----------------------------------------------------------------------------------------------
-.311E+02 -.106E+02 -.191E+02 -.142E-13 -.142E-12 0.480E-13 0.311E+02 0.106E+02 0.191E+02 0.113E-02 -.520E-03 0.233E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.53624 2.68355 4.81545 -0.213252 -0.125377 0.126549
5.41900 4.93451 3.65451 0.004800 -0.189239 -0.004977
3.10508 3.60179 6.93453 0.263338 -0.580901 -0.235691
2.52042 6.13239 6.11677 -0.043323 0.013101 -0.056296
3.25109 2.41818 5.79869 0.047364 0.302873 0.076805
5.85068 3.47673 4.27778 0.203739 0.204577 -0.159046
2.40918 5.02262 7.33586 -0.184110 0.366309 0.266200
5.65161 6.55769 3.57429 -0.064206 0.181277 0.085469
3.47154 1.13977 6.50235 0.034429 -0.155049 0.097327
2.03460 2.38387 4.95332 -0.112261 -0.017987 -0.078724
6.45462 2.66706 3.19181 0.007309 -0.035763 -0.020303
6.80946 3.69977 5.39735 -0.011701 -0.010992 0.046421
0.95746 4.83193 7.56470 -0.060930 0.008860 -0.038983
3.10924 5.50949 8.55643 0.024771 -0.035273 0.008665
4.36066 7.19959 3.18232 0.051328 -0.027895 -0.000754
6.70725 6.89667 2.57622 0.003762 -0.011632 0.028052
6.04971 7.07343 4.92919 -0.003075 -0.013053 -0.089911
3.40305 6.49612 5.94900 0.052016 0.126165 -0.050803
-----------------------------------------------------------------------------------
total drift: -0.025761 -0.008965 -0.002321
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3956908384 eV
energy without entropy= -90.4217549860 energy(sigma->0) = -90.40437889
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.987 0.004 4.224
2 1.233 2.977 0.005 4.215
3 1.236 2.977 0.005 4.219
4 1.247 2.944 0.011 4.202
5 0.672 0.959 0.307 1.937
6 0.670 0.963 0.314 1.946
7 0.677 0.972 0.307 1.956
8 0.686 0.979 0.206 1.871
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.77 1.16 26.10
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): 158.556
User time (sec): 157.664
System time (sec): 0.892
Elapsed time (sec): 158.665
Maximum memory used (kb): 890472.
Average memory used (kb): N/A
Minor page faults: 180118
Major page faults: 0
Voluntary context switches: 3967