./iterations/neb0_image03_iter69_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:41:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.233 0.481- 5 1.64 6 1.64
2 0.530 0.476 0.387- 6 1.63 8 1.65
3 0.328 0.370 0.667- 5 1.64 7 1.64
4 0.316 0.618 0.584- 18 0.97 7 1.66
5 0.331 0.237 0.570- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.591 0.332 0.434- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.272 0.518 0.709- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.528 0.641 0.389- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.328 0.119 0.660- 5 1.49
10 0.213 0.240 0.478- 5 1.49
11 0.658 0.268 0.318- 6 1.48
12 0.682 0.353 0.549- 6 1.49
13 0.124 0.514 0.721- 7 1.49
14 0.338 0.561 0.836- 7 1.49
15 0.391 0.696 0.370- 8 1.48
16 0.610 0.689 0.273- 8 1.50
17 0.593 0.693 0.514- 8 1.50
18 0.308 0.715 0.590- 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)
0.468257020 0.232586570 0.480832290
0.530150900 0.476020690 0.387391970
0.328012880 0.369504690 0.667214820
0.316018930 0.618324130 0.584305890
0.330539930 0.237444340 0.570027690
0.590526020 0.332085960 0.433892580
0.272302800 0.518261440 0.708731840
0.528146600 0.641171360 0.388876230
0.327982230 0.118945500 0.659674010
0.213271850 0.240031060 0.478380320
0.657785750 0.268258910 0.318237250
0.682481500 0.352725570 0.548724120
0.123659300 0.514201270 0.720947680
0.337776140 0.560587730 0.835890310
0.391394810 0.695667450 0.370117380
0.610111730 0.689308290 0.273476860
0.593466320 0.692634050 0.513984690
0.308201410 0.714758950 0.590352070
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)
0.46825702 0.23258657 0.48083229
0.53015090 0.47602069 0.38739197
0.32801288 0.36950469 0.66721482
0.31601893 0.61832413 0.58430589
0.33053993 0.23744434 0.57002769
0.59052602 0.33208596 0.43389258
0.27230280 0.51826144 0.70873184
0.52814660 0.64117136 0.38887623
0.32798223 0.11894550 0.65967401
0.21327185 0.24003106 0.47838032
0.65778575 0.26825891 0.31823725
0.68248150 0.35272557 0.54872412
0.12365930 0.51420127 0.72094768
0.33777614 0.56058773 0.83589031
0.39139481 0.69566745 0.37011738
0.61011173 0.68930829 0.27347686
0.59346632 0.69263405 0.51398469
0.30820141 0.71475895 0.59035207
position of ions in cartesian coordinates (Angst):
4.68257020 2.32586570 4.80832290
5.30150900 4.76020690 3.87391970
3.28012880 3.69504690 6.67214820
3.16018930 6.18324130 5.84305890
3.30539930 2.37444340 5.70027690
5.90526020 3.32085960 4.33892580
2.72302800 5.18261440 7.08731840
5.28146600 6.41171360 3.88876230
3.27982230 1.18945500 6.59674010
2.13271850 2.40031060 4.78380320
6.57785750 2.68258910 3.18237250
6.82481500 3.52725570 5.48724120
1.23659300 5.14201270 7.20947680
3.37776140 5.60587730 8.35890310
3.91394810 6.95667450 3.70117380
6.10111730 6.89308290 2.73476860
5.93466320 6.92634050 5.13984690
3.08201410 7.14758950 5.90352070
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4067 (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) : 0.3677936E+03 (-0.1432161E+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 = 981.07236008
-Hartree energ DENC = -2774.49477022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03614405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00717376
eigenvalues EBANDS = -271.53777110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.79360705 eV
energy without entropy = 367.80078081 energy(sigma->0) = 367.79599830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3638744E+03 (-0.3506396E+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 = 981.07236008
-Hartree energ DENC = -2774.49477022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03614405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144974
eigenvalues EBANDS = -635.42075943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91924221 eV
energy without entropy = 3.91779248 energy(sigma->0) = 3.91875897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9944817E+02 (-0.9912045E+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 = 981.07236008
-Hartree energ DENC = -2774.49477022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03614405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02402812
eigenvalues EBANDS = -734.89150968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52892966 eV
energy without entropy = -95.55295778 energy(sigma->0) = -95.53693903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4578390E+01 (-0.4568165E+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 = 981.07236008
-Hartree energ DENC = -2774.49477022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03614405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03250665
eigenvalues EBANDS = -739.47837805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10731950 eV
energy without entropy = -100.13982615 energy(sigma->0) = -100.11815505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8827921E-01 (-0.8824119E-01)
number of electron 50.0000057 magnetization
augmentation part 2.6747788 magnetization
Broyden mixing:
rms(total) = 0.22251E+01 rms(broyden)= 0.22240E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2774.49477022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03614405
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03195425
eigenvalues EBANDS = -739.56610487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19559871 eV
energy without entropy = -100.22755296 energy(sigma->0) = -100.20625013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8597339E+01 (-0.3070398E+01)
number of electron 50.0000050 magnetization
augmentation part 2.1177321 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.13007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
1.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2877.67135418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73057816
PAW double counting = 3108.06440119 -3046.48363726
entropy T*S EENTRO = 0.02671560
eigenvalues EBANDS = -632.97247408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59825929 eV
energy without entropy = -91.62497489 energy(sigma->0) = -91.60716449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8484647E+00 (-0.1840733E+00)
number of electron 50.0000050 magnetization
augmentation part 2.0284539 magnetization
Broyden mixing:
rms(total) = 0.48219E+00 rms(broyden)= 0.48212E+00
rms(prec ) = 0.59186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.1441 1.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2904.86030697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.85093707
PAW double counting = 4741.11314103 -4679.65889129
entropy T*S EENTRO = 0.02553611
eigenvalues EBANDS = -606.92772181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74979458 eV
energy without entropy = -90.77533069 energy(sigma->0) = -90.75830661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4031736E+00 (-0.5653281E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0513271 magnetization
Broyden mixing:
rms(total) = 0.16607E+00 rms(broyden)= 0.16606E+00
rms(prec ) = 0.23168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1978 1.1038 1.1038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2920.27900496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09217581
PAW double counting = 5456.43650482 -5394.98637753
entropy T*S EENTRO = 0.02486938
eigenvalues EBANDS = -592.34229980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34662102 eV
energy without entropy = -90.37149040 energy(sigma->0) = -90.35491081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9535912E-01 (-0.1418837E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0550002 magnetization
Broyden mixing:
rms(total) = 0.43792E-01 rms(broyden)= 0.43767E-01
rms(prec ) = 0.91083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
2.3430 1.1165 1.1165 1.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2936.63744868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11825349
PAW double counting = 5758.47827416 -5697.08229318
entropy T*S EENTRO = 0.02412890
eigenvalues EBANDS = -576.85968786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25126190 eV
energy without entropy = -90.27539080 energy(sigma->0) = -90.25930487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7833709E-02 (-0.4868618E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0440805 magnetization
Broyden mixing:
rms(total) = 0.33494E-01 rms(broyden)= 0.33479E-01
rms(prec ) = 0.58864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5278
2.2479 2.2479 0.9029 1.1201 1.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2945.56428005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48269160
PAW double counting = 5789.73155187 -5728.34923485
entropy T*S EENTRO = 0.02283801
eigenvalues EBANDS = -568.27450603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24342819 eV
energy without entropy = -90.26626620 energy(sigma->0) = -90.25104086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3380695E-02 (-0.7214095E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0469239 magnetization
Broyden mixing:
rms(total) = 0.12798E-01 rms(broyden)= 0.12796E-01
rms(prec ) = 0.33906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
2.7100 2.1416 1.0152 1.1302 1.1831 1.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2947.12750322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44905539
PAW double counting = 5738.57207827 -5677.15481390
entropy T*S EENTRO = 0.02335470
eigenvalues EBANDS = -566.71649139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24680889 eV
energy without entropy = -90.27016358 energy(sigma->0) = -90.25459379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3176388E-02 (-0.6569359E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0501736 magnetization
Broyden mixing:
rms(total) = 0.13250E-01 rms(broyden)= 0.13243E-01
rms(prec ) = 0.24198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.7870 2.6200 0.9555 1.1685 1.1685 1.0765 1.0765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2949.96318598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52549448
PAW double counting = 5734.58947892 -5673.15846114
entropy T*S EENTRO = 0.02355944
eigenvalues EBANDS = -563.97438225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24998527 eV
energy without entropy = -90.27354471 energy(sigma->0) = -90.25783842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3428192E-02 (-0.2025857E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0483416 magnetization
Broyden mixing:
rms(total) = 0.82167E-02 rms(broyden)= 0.82143E-02
rms(prec ) = 0.15503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
3.5482 2.5201 2.1088 0.9219 1.0877 1.0877 1.0544 1.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2950.98629238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51640174
PAW double counting = 5719.70176150 -5658.26784945
entropy T*S EENTRO = 0.02263090
eigenvalues EBANDS = -562.94757704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25341347 eV
energy without entropy = -90.27604436 energy(sigma->0) = -90.26095710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3250243E-02 (-0.1186443E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0476437 magnetization
Broyden mixing:
rms(total) = 0.62128E-02 rms(broyden)= 0.62113E-02
rms(prec ) = 0.98217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7349
4.5333 2.5732 2.2803 1.1594 1.1594 1.0827 0.9210 0.9522 0.9522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.40030527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55293744
PAW double counting = 5730.67022839 -5669.23572930
entropy T*S EENTRO = 0.02223466
eigenvalues EBANDS = -561.57354090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25666371 eV
energy without entropy = -90.27889837 energy(sigma->0) = -90.26407526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2438565E-02 (-0.4041088E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0472734 magnetization
Broyden mixing:
rms(total) = 0.36729E-02 rms(broyden)= 0.36719E-02
rms(prec ) = 0.59206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7895
5.2135 2.6482 2.2774 1.4273 1.0457 1.0457 0.9474 1.0052 1.1423 1.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.82489754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55862080
PAW double counting = 5730.93834123 -5669.50583734
entropy T*S EENTRO = 0.02220691
eigenvalues EBANDS = -561.15504761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25910227 eV
energy without entropy = -90.28130919 energy(sigma->0) = -90.26650458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1719891E-02 (-0.5734809E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0488861 magnetization
Broyden mixing:
rms(total) = 0.32186E-02 rms(broyden)= 0.32157E-02
rms(prec ) = 0.45557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8841
6.0068 2.9571 2.6020 1.7905 1.0224 1.0224 1.1446 1.1446 1.1672 0.9489
0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.73666032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54319645
PAW double counting = 5727.59707313 -5666.16111684
entropy T*S EENTRO = 0.02227098
eigenvalues EBANDS = -561.23309684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26082217 eV
energy without entropy = -90.28309315 energy(sigma->0) = -90.26824583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8220218E-03 (-0.1130435E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0485042 magnetization
Broyden mixing:
rms(total) = 0.21369E-02 rms(broyden)= 0.21366E-02
rms(prec ) = 0.27289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
6.2997 2.9394 2.6391 1.9733 1.0694 1.0694 1.2015 1.2015 1.2579 1.1491
0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.86647131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54722921
PAW double counting = 5730.79488654 -5669.36064151
entropy T*S EENTRO = 0.02208088
eigenvalues EBANDS = -561.10623927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26164419 eV
energy without entropy = -90.28372506 energy(sigma->0) = -90.26900448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3400097E-03 (-0.1280501E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0480354 magnetization
Broyden mixing:
rms(total) = 0.95227E-03 rms(broyden)= 0.95050E-03
rms(prec ) = 0.13100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9391
7.0456 3.7723 2.5848 2.1865 1.4224 1.0564 1.0564 1.1361 1.1361 0.9544
0.9259 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.84401687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54553702
PAW double counting = 5731.67404012 -5670.23983981
entropy T*S EENTRO = 0.02191805
eigenvalues EBANDS = -561.12713398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26198420 eV
energy without entropy = -90.28390225 energy(sigma->0) = -90.26929021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9272793E-04 (-0.8708018E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0480823 magnetization
Broyden mixing:
rms(total) = 0.78203E-03 rms(broyden)= 0.78193E-03
rms(prec ) = 0.10368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
7.2691 3.8925 2.6117 2.1199 1.6474 1.1401 1.1401 1.0701 1.0701 1.1355
1.1355 0.9664 0.8618 0.8618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.81818573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54403909
PAW double counting = 5731.51170595 -5670.07726583
entropy T*S EENTRO = 0.02190223
eigenvalues EBANDS = -561.15178391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26207692 eV
energy without entropy = -90.28397916 energy(sigma->0) = -90.26937767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5953734E-04 (-0.1136155E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0481961 magnetization
Broyden mixing:
rms(total) = 0.36697E-03 rms(broyden)= 0.36665E-03
rms(prec ) = 0.51942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9473
7.5817 4.0580 2.4901 2.4901 1.6504 1.6504 1.1528 1.1528 0.9595 0.9119
0.9119 1.0780 1.0780 1.0219 1.0219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.80298051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54351937
PAW double counting = 5731.08438673 -5669.64971271
entropy T*S EENTRO = 0.02191386
eigenvalues EBANDS = -561.16677448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26213646 eV
energy without entropy = -90.28405032 energy(sigma->0) = -90.26944108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5356020E-04 (-0.1026660E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0482622 magnetization
Broyden mixing:
rms(total) = 0.39567E-03 rms(broyden)= 0.39540E-03
rms(prec ) = 0.51057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9796
7.8133 4.5521 2.6624 2.6624 2.0333 1.6151 1.0904 1.0904 1.0475 1.0475
1.1558 1.1558 0.9733 0.9733 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.78502795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54283640
PAW double counting = 5730.57883138 -5669.14411609
entropy T*S EENTRO = 0.02190600
eigenvalues EBANDS = -561.18413105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26219002 eV
energy without entropy = -90.28409602 energy(sigma->0) = -90.26949202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1316141E-04 (-0.2436671E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0482572 magnetization
Broyden mixing:
rms(total) = 0.32020E-03 rms(broyden)= 0.32015E-03
rms(prec ) = 0.41326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9602
7.9042 4.8614 2.8597 2.5530 2.1188 1.6108 1.1653 1.1653 1.0407 1.0407
1.1354 1.1354 0.9777 0.9777 0.9350 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.78716194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54299508
PAW double counting = 5730.72332013 -5669.28866925
entropy T*S EENTRO = 0.02186834
eigenvalues EBANDS = -561.18206682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26220318 eV
energy without entropy = -90.28407152 energy(sigma->0) = -90.26949263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3207989E-05 (-0.1823154E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0482572 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 981.07236008
-Hartree energ DENC = -2952.79177708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54325957
PAW double counting = 5730.85223815 -5669.41767533
entropy T*S EENTRO = 0.02183698
eigenvalues EBANDS = -561.17759994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26220639 eV
energy without entropy = -90.28404337 energy(sigma->0) = -90.26948538
--------------------------------------------------------------------------------------------------------
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 -79.6408 2 -79.5384 3 -79.6889 4 -79.7444 5 -93.1210
6 -93.0064 7 -93.0742 8 -92.5373 9 -39.6891 10 -39.6644
11 -39.6282 12 -39.5930 13 -39.5614 14 -39.6138 15 -39.5232
16 -39.2543 17 -39.4713 18 -44.1403
E-fermi : -5.6779 XC(G=0): -2.6329 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3053 2.00000
2 -24.0014 2.00000
3 -23.6144 2.00000
4 -23.2941 2.00000
5 -14.0728 2.00000
6 -13.4166 2.00000
7 -12.5583 2.00000
8 -11.4935 2.00000
9 -10.4209 2.00000
10 -10.0265 2.00000
11 -9.4287 2.00000
12 -9.3085 2.00000
13 -8.8730 2.00000
14 -8.6840 2.00000
15 -8.4116 2.00000
16 -8.1908 2.00000
17 -7.8166 2.00000
18 -7.3202 2.00000
19 -7.2086 2.00000
20 -7.0315 2.00000
21 -6.8339 2.00000
22 -6.2530 2.00037
23 -6.1611 2.00334
24 -6.0211 2.03570
25 -5.8296 1.95722
26 -0.0187 0.00000
27 0.2035 0.00000
28 0.4403 0.00000
29 0.6535 0.00000
30 0.8691 0.00000
31 1.2779 0.00000
32 1.3475 0.00000
33 1.4451 0.00000
34 1.5908 0.00000
35 1.7274 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3058 2.00000
2 -24.0019 2.00000
3 -23.6148 2.00000
4 -23.2946 2.00000
5 -14.0731 2.00000
6 -13.4169 2.00000
7 -12.5587 2.00000
8 -11.4942 2.00000
9 -10.4198 2.00000
10 -10.0275 2.00000
11 -9.4306 2.00000
12 -9.3091 2.00000
13 -8.8725 2.00000
14 -8.6838 2.00000
15 -8.4120 2.00000
16 -8.1914 2.00000
17 -7.8173 2.00000
18 -7.3211 2.00000
19 -7.2099 2.00000
20 -7.0337 2.00000
21 -6.8351 2.00000
22 -6.2534 2.00036
23 -6.1603 2.00340
24 -6.0192 2.03652
25 -5.8345 1.97121
26 0.0968 0.00000
27 0.2740 0.00000
28 0.4284 0.00000
29 0.6515 0.00000
30 0.8006 0.00000
31 0.9828 0.00000
32 1.3292 0.00000
33 1.4178 0.00000
34 1.6152 0.00000
35 1.8407 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3058 2.00000
2 -24.0019 2.00000
3 -23.6149 2.00000
4 -23.2947 2.00000
5 -14.0721 2.00000
6 -13.4169 2.00000
7 -12.5612 2.00000
8 -11.4942 2.00000
9 -10.4164 2.00000
10 -10.0268 2.00000
11 -9.4286 2.00000
12 -9.3161 2.00000
13 -8.8722 2.00000
14 -8.6851 2.00000
15 -8.4129 2.00000
16 -8.1923 2.00000
17 -7.8179 2.00000
18 -7.3195 2.00000
19 -7.2055 2.00000
20 -7.0309 2.00000
21 -6.8328 2.00000
22 -6.2519 2.00038
23 -6.1657 2.00303
24 -6.0217 2.03545
25 -5.8260 1.94654
26 -0.0247 0.00000
27 0.2431 0.00000
28 0.4161 0.00000
29 0.6324 0.00000
30 0.9786 0.00000
31 1.0339 0.00000
32 1.1897 0.00000
33 1.5442 0.00000
34 1.6320 0.00000
35 1.6793 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3059 2.00000
2 -24.0018 2.00000
3 -23.6149 2.00000
4 -23.2945 2.00000
5 -14.0731 2.00000
6 -13.4168 2.00000
7 -12.5588 2.00000
8 -11.4941 2.00000
9 -10.4206 2.00000
10 -10.0273 2.00000
11 -9.4297 2.00000
12 -9.3085 2.00000
13 -8.8732 2.00000
14 -8.6846 2.00000
15 -8.4117 2.00000
16 -8.1911 2.00000
17 -7.8188 2.00000
18 -7.3210 2.00000
19 -7.2096 2.00000
20 -7.0324 2.00000
21 -6.8334 2.00000
22 -6.2541 2.00036
23 -6.1617 2.00330
24 -6.0213 2.03561
25 -5.8314 1.96244
26 0.0697 0.00000
27 0.2462 0.00000
28 0.4603 0.00000
29 0.6121 0.00000
30 0.7681 0.00000
31 1.1667 0.00000
32 1.3324 0.00000
33 1.4656 0.00000
34 1.6076 0.00000
35 1.6558 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3058 2.00000
2 -24.0020 2.00000
3 -23.6148 2.00000
4 -23.2945 2.00000
5 -14.0721 2.00000
6 -13.4169 2.00000
7 -12.5611 2.00000
8 -11.4942 2.00000
9 -10.4150 2.00000
10 -10.0272 2.00000
11 -9.4301 2.00000
12 -9.3162 2.00000
13 -8.8712 2.00000
14 -8.6845 2.00000
15 -8.4128 2.00000
16 -8.1926 2.00000
17 -7.8181 2.00000
18 -7.3192 2.00000
19 -7.2058 2.00000
20 -7.0323 2.00000
21 -6.8335 2.00000
22 -6.2517 2.00038
23 -6.1643 2.00312
24 -6.0190 2.03660
25 -5.8304 1.95971
26 0.0420 0.00000
27 0.3369 0.00000
28 0.4757 0.00000
29 0.5737 0.00000
30 0.8294 0.00000
31 1.1348 0.00000
32 1.1855 0.00000
33 1.3773 0.00000
34 1.4716 0.00000
35 1.6232 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3057 2.00000
2 -24.0018 2.00000
3 -23.6149 2.00000
4 -23.2946 2.00000
5 -14.0722 2.00000
6 -13.4167 2.00000
7 -12.5613 2.00000
8 -11.4942 2.00000
9 -10.4158 2.00000
10 -10.0271 2.00000
11 -9.4292 2.00000
12 -9.3157 2.00000
13 -8.8718 2.00000
14 -8.6853 2.00000
15 -8.4123 2.00000
16 -8.1921 2.00000
17 -7.8192 2.00000
18 -7.3195 2.00000
19 -7.2055 2.00000
20 -7.0311 2.00000
21 -6.8317 2.00000
22 -6.2525 2.00037
23 -6.1660 2.00301
24 -6.0212 2.03568
25 -5.8270 1.94945
26 0.0317 0.00000
27 0.2850 0.00000
28 0.4019 0.00000
29 0.6691 0.00000
30 0.8791 0.00000
31 1.0616 0.00000
32 1.2806 0.00000
33 1.4230 0.00000
34 1.5337 0.00000
35 1.6499 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3057 2.00000
2 -24.0019 2.00000
3 -23.6147 2.00000
4 -23.2947 2.00000
5 -14.0731 2.00000
6 -13.4169 2.00000
7 -12.5588 2.00000
8 -11.4942 2.00000
9 -10.4192 2.00000
10 -10.0277 2.00000
11 -9.4311 2.00000
12 -9.3086 2.00000
13 -8.8722 2.00000
14 -8.6839 2.00000
15 -8.4116 2.00000
16 -8.1913 2.00000
17 -7.8189 2.00000
18 -7.3209 2.00000
19 -7.2099 2.00000
20 -7.0337 2.00000
21 -6.8341 2.00000
22 -6.2536 2.00036
23 -6.1602 2.00341
24 -6.0185 2.03683
25 -5.8357 1.97432
26 0.1366 0.00000
27 0.2813 0.00000
28 0.5265 0.00000
29 0.6576 0.00000
30 0.8556 0.00000
31 0.9766 0.00000
32 1.2169 0.00000
33 1.3529 0.00000
34 1.5519 0.00000
35 1.7658 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3053 2.00000
2 -24.0015 2.00000
3 -23.6144 2.00000
4 -23.2943 2.00000
5 -14.0720 2.00000
6 -13.4166 2.00000
7 -12.5609 2.00000
8 -11.4938 2.00000
9 -10.4143 2.00000
10 -10.0272 2.00000
11 -9.4303 2.00000
12 -9.3155 2.00000
13 -8.8705 2.00000
14 -8.6843 2.00000
15 -8.4118 2.00000
16 -8.1920 2.00000
17 -7.8190 2.00000
18 -7.3186 2.00000
19 -7.2053 2.00000
20 -7.0317 2.00000
21 -6.8319 2.00000
22 -6.2515 2.00038
23 -6.1639 2.00315
24 -6.0180 2.03703
25 -5.8309 1.96098
26 0.0864 0.00000
27 0.3327 0.00000
28 0.4720 0.00000
29 0.5978 0.00000
30 0.9339 0.00000
31 1.1471 0.00000
32 1.2237 0.00000
33 1.3821 0.00000
34 1.4236 0.00000
35 1.7300 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.670 -16.750 -0.048 -0.021 0.008 0.061 0.026 -0.010
-16.750 20.552 0.061 0.026 -0.010 -0.078 -0.033 0.013
-0.048 0.061 -10.246 0.014 -0.039 12.656 -0.019 0.052
-0.021 0.026 0.014 -10.245 0.062 -0.019 12.654 -0.083
0.008 -0.010 -0.039 0.062 -10.328 0.052 -0.083 12.765
0.061 -0.078 12.656 -0.019 0.052 -15.552 0.025 -0.069
0.026 -0.033 -0.019 12.654 -0.083 0.025 -15.549 0.111
-0.010 0.013 0.052 -0.083 12.765 -0.069 0.111 -15.699
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.170 0.070 -0.028 0.069 0.029 -0.011
0.571 0.140 0.157 0.067 -0.026 0.031 0.013 -0.005
0.170 0.157 2.282 -0.029 0.077 0.290 -0.019 0.053
0.070 0.067 -0.029 2.290 -0.122 -0.019 0.289 -0.085
-0.028 -0.026 0.077 -0.122 2.442 0.053 -0.085 0.401
0.069 0.031 0.290 -0.019 0.053 0.041 -0.006 0.015
0.029 0.013 -0.019 0.289 -0.085 -0.006 0.042 -0.024
-0.011 -0.005 0.053 -0.085 0.401 0.015 -0.024 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -77.67284 1177.21171 -118.46862 -65.19924 -66.28396 -656.18953
Hartree 711.66080 1540.72522 700.41381 -45.99060 -45.05831 -470.26852
E(xc) -204.55741 -203.33578 -204.52782 -0.02767 -0.04243 -0.42568
Local -1228.64153 -3252.18213 -1178.58306 107.94489 111.12475 1113.00827
n-local 16.70927 15.92297 16.00170 -0.44784 -0.15496 0.33038
augment 8.15808 5.53998 8.21512 0.20974 -0.00064 0.51814
Kinetic 764.12720 705.65977 767.10555 3.79405 -0.07665 12.27743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6833785 -2.9252054 -2.3102699 0.2833239 -0.4921924 -0.7495210
in kB -4.2992481 -4.6866978 -3.7014621 0.4539351 -0.7885794 -1.2008656
external PRESSURE = -4.2291360 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.430E+02 0.196E+03 0.621E+02 0.462E+02 -.216E+03 -.705E+02 -.333E+01 0.197E+02 0.843E+01 -.224E-03 -.182E-03 0.403E-03
-.461E+02 -.417E+02 0.137E+03 0.345E+02 0.385E+02 -.147E+03 0.114E+02 0.343E+01 0.976E+01 0.833E-04 0.918E-03 0.390E-03
0.373E+02 0.631E+02 -.155E+03 -.267E+02 -.667E+02 0.166E+03 -.106E+02 0.378E+01 -.111E+02 -.655E-03 0.116E-02 0.816E-03
0.582E+02 -.132E+03 0.286E+02 -.471E+02 0.111E+03 -.554E+02 -.112E+02 0.209E+02 0.269E+02 -.929E-03 0.437E-03 0.934E-03
0.114E+03 0.141E+03 -.906E+01 -.117E+03 -.143E+03 0.900E+01 0.261E+01 0.216E+01 0.140E+00 -.165E-03 0.333E-03 0.468E-03
-.170E+03 0.636E+02 0.349E+02 0.173E+03 -.637E+02 -.347E+02 -.350E+01 0.107E+00 -.158E+00 0.250E-03 -.663E-03 0.383E-03
0.981E+02 -.546E+02 -.152E+03 -.100E+03 0.565E+02 0.154E+03 0.197E+01 -.194E+01 -.246E+01 -.379E-03 0.495E-03 0.505E-03
-.424E+02 -.145E+03 0.535E+02 0.434E+02 0.149E+03 -.546E+02 -.670E+00 -.435E+01 0.978E+00 -.421E-03 0.109E-02 0.133E-03
0.995E+01 0.423E+02 -.283E+02 -.998E+01 -.449E+02 0.302E+02 0.515E-01 0.251E+01 -.195E+01 -.661E-04 -.772E-04 0.887E-04
0.454E+02 0.155E+02 0.270E+02 -.479E+02 -.155E+02 -.289E+02 0.249E+01 -.617E-01 0.196E+01 -.745E-04 0.695E-04 0.695E-04
-.329E+02 0.239E+02 0.374E+02 0.344E+02 -.253E+02 -.399E+02 -.145E+01 0.137E+01 0.252E+01 0.568E-04 -.480E-04 -.524E-04
-.451E+02 0.241E+01 -.295E+02 0.472E+02 -.198E+01 0.320E+02 -.195E+01 -.446E+00 -.246E+01 0.830E-04 0.477E-04 0.129E-03
0.496E+02 -.484E+01 -.172E+02 -.527E+02 0.473E+01 0.175E+02 0.313E+01 0.852E-01 -.239E+00 0.957E-04 0.105E-03 0.755E-04
-.888E+01 -.170E+02 -.475E+02 0.102E+02 0.178E+02 0.502E+02 -.140E+01 -.890E+00 -.269E+01 -.124E-03 0.590E-04 -.485E-04
0.259E+02 -.304E+02 0.261E+02 -.288E+02 0.315E+02 -.266E+02 0.293E+01 -.112E+01 0.387E+00 -.800E-04 0.403E-04 0.806E-04
-.245E+02 -.237E+02 0.336E+02 0.262E+02 0.247E+02 -.360E+02 -.166E+01 -.100E+01 0.236E+01 -.286E-04 0.698E-04 -.553E-04
-.300E+02 -.289E+02 -.232E+02 0.312E+02 0.299E+02 0.257E+02 -.134E+01 -.103E+01 -.251E+01 -.102E-03 0.470E-04 0.903E-04
0.165E+02 -.104E+03 -.776E+01 -.171E+02 0.113E+03 0.814E+01 0.577E+00 -.830E+01 -.273E+00 -.753E-04 -.689E-04 0.142E-03
-----------------------------------------------------------------------------------------------
0.120E+02 -.349E+02 -.296E+02 -.249E-13 0.568E-13 0.639E-13 -.120E+02 0.349E+02 0.296E+02 -.275E-02 0.384E-02 0.455E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68257 2.32587 4.80832 -0.043931 -0.067039 0.031751
5.30151 4.76021 3.87392 -0.148157 0.272501 -0.105502
3.28013 3.69505 6.67215 -0.032700 0.203655 0.122420
3.16019 6.18324 5.84306 -0.041564 -0.051075 0.110224
3.30540 2.37444 5.70028 -0.052836 0.044988 0.081955
5.90526 3.32086 4.33893 -0.042788 0.018504 0.019350
2.72303 5.18261 7.08732 -0.000924 -0.103286 -0.029066
5.28147 6.41171 3.88876 0.332449 0.100234 -0.106853
3.27982 1.18946 6.59674 0.022683 -0.087399 -0.055756
2.13272 2.40031 4.78380 -0.009500 -0.021156 -0.023956
6.57786 2.68259 3.18237 0.033958 -0.067224 -0.025238
6.82482 3.52726 5.48724 0.106208 -0.015664 0.063686
1.23659 5.14201 7.20948 0.026268 -0.017688 0.057309
3.37776 5.60588 8.35890 -0.045889 -0.067532 -0.018997
3.91395 6.95667 3.70117 0.042300 -0.010237 -0.113001
6.10112 6.89308 2.73477 0.066120 -0.051809 -0.024790
5.93466 6.92634 5.13985 -0.150355 -0.028899 -0.086617
3.08201 7.14759 5.90352 -0.061342 -0.050875 0.103079
-----------------------------------------------------------------------------------
total drift: 0.019901 0.016101 -0.006888
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2622063915 eV
energy without entropy= -90.2840433702 energy(sigma->0) = -90.26948538
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.971 0.005 4.214
2 1.232 2.981 0.005 4.217
3 1.232 2.981 0.004 4.218
4 1.244 2.955 0.010 4.209
5 0.671 0.958 0.309 1.939
6 0.672 0.964 0.313 1.949
7 0.672 0.958 0.299 1.929
8 0.685 0.970 0.204 1.858
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.843
User time (sec): 158.939
System time (sec): 0.904
Elapsed time (sec): 160.182
Maximum memory used (kb): 891532.
Average memory used (kb): N/A
Minor page faults: 179042
Major page faults: 0
Voluntary context switches: 5429