./iterations/neb0_image07_iter187_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 05:12:51
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 0.472 0.238 0.495- 6 1.63 5 1.64
2 0.599 0.463 0.420- 6 1.64 8 1.65
3 0.305 0.348 0.681- 5 1.65 7 1.65
4 0.353 0.544 0.505- 7 1.65 8 1.65
5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 11 1.49 12 1.49 1 1.63 2 1.64
7 0.291 0.510 0.654- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.591 0.437- 16 1.48 17 1.48 2 1.65 4 1.65
9 0.346 0.100 0.664- 5 1.48
10 0.222 0.212 0.480- 5 1.49
11 0.664 0.236 0.327- 6 1.49
12 0.712 0.286 0.563- 6 1.49
13 0.147 0.549 0.655- 7 1.49
14 0.369 0.583 0.759- 7 1.49
15 0.346 0.906 0.498- 18 0.75
16 0.465 0.643 0.302- 8 1.48
17 0.559 0.692 0.526- 8 1.48
18 0.317 0.847 0.535- 15 0.75
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)
0.472273640 0.237977350 0.494896770
0.598635270 0.463268500 0.420190330
0.304914170 0.347956540 0.680810510
0.353215970 0.544049320 0.505148120
0.332667830 0.220807060 0.579352560
0.615474300 0.302965170 0.451025210
0.291151480 0.510331310 0.653997360
0.495805560 0.590728010 0.436804970
0.345515050 0.100023510 0.663768240
0.221863470 0.211921520 0.480432420
0.663961890 0.236072350 0.327406030
0.712241660 0.285540630 0.562577190
0.147457760 0.549255540 0.655347060
0.368592540 0.583040840 0.758873600
0.345956360 0.906143410 0.498051580
0.464571350 0.643426560 0.302011300
0.558732920 0.691590480 0.525657870
0.317054750 0.847419700 0.534706690
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)
0.47227364 0.23797735 0.49489677
0.59863527 0.46326850 0.42019033
0.30491417 0.34795654 0.68081051
0.35321597 0.54404932 0.50514812
0.33266783 0.22080706 0.57935256
0.61547430 0.30296517 0.45102521
0.29115148 0.51033131 0.65399736
0.49580556 0.59072801 0.43680497
0.34551505 0.10002351 0.66376824
0.22186347 0.21192152 0.48043242
0.66396189 0.23607235 0.32740603
0.71224166 0.28554063 0.56257719
0.14745776 0.54925554 0.65534706
0.36859254 0.58304084 0.75887360
0.34595636 0.90614341 0.49805158
0.46457135 0.64342656 0.30201130
0.55873292 0.69159048 0.52565787
0.31705475 0.84741970 0.53470669
position of ions in cartesian coordinates (Angst):
4.72273640 2.37977350 4.94896770
5.98635270 4.63268500 4.20190330
3.04914170 3.47956540 6.80810510
3.53215970 5.44049320 5.05148120
3.32667830 2.20807060 5.79352560
6.15474300 3.02965170 4.51025210
2.91151480 5.10331310 6.53997360
4.95805560 5.90728010 4.36804970
3.45515050 1.00023510 6.63768240
2.21863470 2.11921520 4.80432420
6.63961890 2.36072350 3.27406030
7.12241660 2.85540630 5.62577190
1.47457760 5.49255540 6.55347060
3.68592540 5.83040840 7.58873600
3.45956360 9.06143410 4.98051580
4.64571350 6.43426560 3.02011300
5.58732920 6.91590480 5.25657870
3.17054750 8.47419700 5.34706690
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4066 (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) : 0.3716565E+03 (-0.1432511E+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 = 1110.61959133
-Hartree energ DENC = -2901.52458259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19698385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00041511
eigenvalues EBANDS = -270.36067817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.65654752 eV
energy without entropy = 371.65613241 energy(sigma->0) = 371.65640915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682914E+03 (-0.3557070E+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 = 1110.61959133
-Hartree energ DENC = -2901.52458259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19698385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00844418
eigenvalues EBANDS = -638.66008492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36516984 eV
energy without entropy = 3.35672566 energy(sigma->0) = 3.36235511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9984315E+02 (-0.9952163E+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 = 1110.61959133
-Hartree energ DENC = -2901.52458259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19698385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01588709
eigenvalues EBANDS = -738.51068281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.47798515 eV
energy without entropy = -96.49387223 energy(sigma->0) = -96.48328084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4606945E+01 (-0.4595022E+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 = 1110.61959133
-Hartree energ DENC = -2901.52458259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19698385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02050624
eigenvalues EBANDS = -743.12224717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08493035 eV
energy without entropy = -101.10543660 energy(sigma->0) = -101.09176577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9430735E-01 (-0.9424626E-01)
number of electron 49.9999938 magnetization
augmentation part 2.6911567 magnetization
Broyden mixing:
rms(total) = 0.22675E+01 rms(broyden)= 0.22666E+01
rms(prec ) = 0.27684E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -2901.52458259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19698385
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02020155
eigenvalues EBANDS = -743.21624983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17923770 eV
energy without entropy = -101.19943925 energy(sigma->0) = -101.18597155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8605359E+01 (-0.3053345E+01)
number of electron 49.9999946 magnetization
augmentation part 2.1254922 magnetization
Broyden mixing:
rms(total) = 0.11895E+01 rms(broyden)= 0.11892E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3002.86965237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00016961
PAW double counting = 3156.74634793 -3095.12497538
entropy T*S EENTRO = 0.02184407
eigenvalues EBANDS = -638.60235549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57387911 eV
energy without entropy = -92.59572317 energy(sigma->0) = -92.58116046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8555705E+00 (-0.1734749E+00)
number of electron 49.9999947 magnetization
augmentation part 2.0386781 magnetization
Broyden mixing:
rms(total) = 0.47908E+00 rms(broyden)= 0.47902E+00
rms(prec ) = 0.58245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.1143 1.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3029.51688993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17989021
PAW double counting = 4879.57487753 -4818.07977291
entropy T*S EENTRO = 0.01911898
eigenvalues EBANDS = -613.15027499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71830857 eV
energy without entropy = -91.73742755 energy(sigma->0) = -91.72468156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3709728E+00 (-0.5282877E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0581125 magnetization
Broyden mixing:
rms(total) = 0.16350E+00 rms(broyden)= 0.16349E+00
rms(prec ) = 0.22223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4749
2.1993 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3045.01900384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46275619
PAW double counting = 5645.70985849 -5584.22495618
entropy T*S EENTRO = 0.01624112
eigenvalues EBANDS = -598.54697410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34733580 eV
energy without entropy = -91.36357692 energy(sigma->0) = -91.35274951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8137449E-01 (-0.1313276E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0604775 magnetization
Broyden mixing:
rms(total) = 0.41982E-01 rms(broyden)= 0.41961E-01
rms(prec ) = 0.84638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5715
2.4286 1.0996 1.0996 1.6583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3060.76863662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46125932
PAW double counting = 5949.13486132 -5887.70390644
entropy T*S EENTRO = 0.01544868
eigenvalues EBANDS = -583.65973009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26596130 eV
energy without entropy = -91.28140999 energy(sigma->0) = -91.27111087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.8396190E-02 (-0.4197552E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0501853 magnetization
Broyden mixing:
rms(total) = 0.29384E-01 rms(broyden)= 0.29373E-01
rms(prec ) = 0.52583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
2.4957 2.4957 0.9583 1.1687 1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3070.40476196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83696422
PAW double counting = 5964.16430315 -5902.74724290
entropy T*S EENTRO = 0.01580059
eigenvalues EBANDS = -574.37737074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25756511 eV
energy without entropy = -91.27336570 energy(sigma->0) = -91.26283198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4280334E-02 (-0.1188805E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0569223 magnetization
Broyden mixing:
rms(total) = 0.14037E-01 rms(broyden)= 0.14030E-01
rms(prec ) = 0.29497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
2.7476 1.9630 1.7347 0.9641 1.1745 1.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3071.95093167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75766195
PAW double counting = 5885.14670546 -5823.68397841
entropy T*S EENTRO = 0.01597197
eigenvalues EBANDS = -572.80201729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26184545 eV
energy without entropy = -91.27781742 energy(sigma->0) = -91.26716944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2773818E-02 (-0.2435484E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0563773 magnetization
Broyden mixing:
rms(total) = 0.91968E-02 rms(broyden)= 0.91961E-02
rms(prec ) = 0.18644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
3.6917 2.5474 2.0773 1.1577 1.1577 0.9592 1.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3074.77298673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85819058
PAW double counting = 5905.82188414 -5844.35941996
entropy T*S EENTRO = 0.01580859
eigenvalues EBANDS = -570.08283841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26461927 eV
energy without entropy = -91.28042786 energy(sigma->0) = -91.26988880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3974073E-02 (-0.1659033E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0551396 magnetization
Broyden mixing:
rms(total) = 0.51418E-02 rms(broyden)= 0.51394E-02
rms(prec ) = 0.94649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7287
3.7601 2.4637 2.1457 0.9359 1.1231 1.1231 1.1388 1.1388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3076.59779407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87176986
PAW double counting = 5900.24647078 -5838.77986934
entropy T*S EENTRO = 0.01578265
eigenvalues EBANDS = -568.27969574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26859334 eV
energy without entropy = -91.28437599 energy(sigma->0) = -91.27385422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2678611E-02 (-0.5975170E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0560565 magnetization
Broyden mixing:
rms(total) = 0.38034E-02 rms(broyden)= 0.38016E-02
rms(prec ) = 0.66024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8573
5.0638 2.4741 2.4741 0.9116 1.0320 1.2424 1.2424 1.1378 1.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3076.87142292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86769630
PAW double counting = 5902.06333193 -5840.59686209
entropy T*S EENTRO = 0.01603284
eigenvalues EBANDS = -568.00479055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27127195 eV
energy without entropy = -91.28730479 energy(sigma->0) = -91.27661623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1941760E-02 (-0.4113197E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0548053 magnetization
Broyden mixing:
rms(total) = 0.32177E-02 rms(broyden)= 0.32160E-02
rms(prec ) = 0.47849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
5.7874 2.7320 2.1918 1.9287 1.1316 1.1316 0.9401 0.9401 0.9637 0.9637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.34749380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88045453
PAW double counting = 5909.15362902 -5847.69161974
entropy T*S EENTRO = 0.01604953
eigenvalues EBANDS = -567.53897578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27321371 eV
energy without entropy = -91.28926325 energy(sigma->0) = -91.27856356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9309551E-03 (-0.1250353E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0549594 magnetization
Broyden mixing:
rms(total) = 0.13184E-02 rms(broyden)= 0.13176E-02
rms(prec ) = 0.24046E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0108
6.8585 3.1823 2.5346 1.9525 1.1726 1.1726 1.2372 0.9537 0.9917 1.0316
1.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.27850807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87072138
PAW double counting = 5905.62253675 -5844.15916970
entropy T*S EENTRO = 0.01597746
eigenvalues EBANDS = -567.60044500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27414467 eV
energy without entropy = -91.29012212 energy(sigma->0) = -91.27947049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8675544E-03 (-0.1313714E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0552324 magnetization
Broyden mixing:
rms(total) = 0.14369E-02 rms(broyden)= 0.14362E-02
rms(prec ) = 0.19174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
7.0177 3.4254 2.5712 2.1366 1.5914 1.0370 1.0370 1.1518 1.1518 0.9255
0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.24470941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86789579
PAW double counting = 5905.06755668 -5843.60314474
entropy T*S EENTRO = 0.01592814
eigenvalues EBANDS = -567.63328122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27501222 eV
energy without entropy = -91.29094037 energy(sigma->0) = -91.28032160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2226700E-03 (-0.2737057E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0551733 magnetization
Broyden mixing:
rms(total) = 0.68426E-03 rms(broyden)= 0.68397E-03
rms(prec ) = 0.88682E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9338
7.0745 3.4834 2.4205 2.4205 1.5083 1.0822 1.0822 1.1080 1.1080 1.0735
1.0735 0.9205 0.7839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.22499252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86647916
PAW double counting = 5903.92605297 -5842.46139788
entropy T*S EENTRO = 0.01598685
eigenvalues EBANDS = -567.65210599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27523489 eV
energy without entropy = -91.29122174 energy(sigma->0) = -91.28056384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7263350E-04 (-0.1757228E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0552309 magnetization
Broyden mixing:
rms(total) = 0.60927E-03 rms(broyden)= 0.60893E-03
rms(prec ) = 0.79906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
7.4875 4.0893 2.4934 2.4934 1.7911 1.0772 1.0772 1.1773 1.1773 1.0811
1.0811 0.9024 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.20691759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86547905
PAW double counting = 5903.58233924 -5842.11748765
entropy T*S EENTRO = 0.01599919
eigenvalues EBANDS = -567.66946229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27530752 eV
energy without entropy = -91.29130672 energy(sigma->0) = -91.28064059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.5969212E-04 (-0.6469712E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0551319 magnetization
Broyden mixing:
rms(total) = 0.31609E-03 rms(broyden)= 0.31594E-03
rms(prec ) = 0.42639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9795
7.6746 4.5368 2.6733 2.5276 1.9579 1.1002 1.1002 1.1611 1.1611 1.0833
1.0833 0.9544 0.8825 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.21675405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86660119
PAW double counting = 5904.24022276 -5842.77560803
entropy T*S EENTRO = 0.01598214
eigenvalues EBANDS = -567.66055374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27536722 eV
energy without entropy = -91.29134936 energy(sigma->0) = -91.28069460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1939086E-04 (-0.3911903E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0550793 magnetization
Broyden mixing:
rms(total) = 0.15459E-03 rms(broyden)= 0.15432E-03
rms(prec ) = 0.21353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9649
7.7702 4.7400 2.8170 2.5108 1.9506 1.0892 1.0892 1.3615 1.0991 1.0991
1.1414 1.1414 0.9770 0.9770 0.9191 0.7561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.22024893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86692437
PAW double counting = 5904.29352201 -5842.82891445
entropy T*S EENTRO = 0.01597097
eigenvalues EBANDS = -567.65738311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27538661 eV
energy without entropy = -91.29135758 energy(sigma->0) = -91.28071026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1227840E-04 (-0.1404378E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0550843 magnetization
Broyden mixing:
rms(total) = 0.78273E-04 rms(broyden)= 0.78224E-04
rms(prec ) = 0.10626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0085
7.9997 4.9696 3.0685 2.5840 2.2820 1.8540 1.1200 1.1200 1.1372 1.1372
1.0213 1.0213 1.0735 1.0735 0.9368 0.9368 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.21844058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86684570
PAW double counting = 5904.24518352 -5842.78064584
entropy T*S EENTRO = 0.01597657
eigenvalues EBANDS = -567.65906079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27539889 eV
energy without entropy = -91.29137546 energy(sigma->0) = -91.28072441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.4542099E-05 (-0.9492394E-07)
number of electron 49.9999947 magnetization
augmentation part 2.0550843 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1110.61959133
-Hartree energ DENC = -3077.21994827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86691810
PAW double counting = 5904.31081908 -5842.84636074
entropy T*S EENTRO = 0.01597827
eigenvalues EBANDS = -567.65755240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27540343 eV
energy without entropy = -91.29138170 energy(sigma->0) = -91.28072952
--------------------------------------------------------------------------------------------------------
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 -79.7318 2 -79.7058 3 -79.6768 4 -79.7866 5 -93.1209
6 -93.1277 7 -93.1955 8 -93.1632 9 -39.6830 10 -39.6515
11 -39.6708 12 -39.6210 13 -39.7526 14 -39.7567 15 -40.5853
16 -39.7459 17 -39.7191 18 -40.5836
E-fermi : -5.7267 XC(G=0): -2.5772 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3766 2.00000
2 -23.8361 2.00000
3 -23.7880 2.00000
4 -23.2669 2.00000
5 -14.2257 2.00000
6 -13.1348 2.00000
7 -12.9263 2.00000
8 -11.0254 2.00000
9 -10.4007 2.00000
10 -9.6398 2.00000
11 -9.4025 2.00000
12 -9.3191 2.00000
13 -9.2084 2.00000
14 -9.0666 2.00000
15 -8.7465 2.00000
16 -8.6378 2.00000
17 -8.1314 2.00000
18 -7.7034 2.00000
19 -7.5085 2.00000
20 -7.2381 2.00000
21 -7.0023 2.00000
22 -6.9226 2.00000
23 -6.2882 2.00053
24 -6.1351 2.01394
25 -5.8848 1.97509
26 0.1965 0.00000
27 0.3567 0.00000
28 0.5636 0.00000
29 0.5739 0.00000
30 0.6885 0.00000
31 1.1683 0.00000
32 1.3891 0.00000
33 1.5087 0.00000
34 1.5687 0.00000
35 1.7647 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3771 2.00000
2 -23.8366 2.00000
3 -23.7884 2.00000
4 -23.2674 2.00000
5 -14.2259 2.00000
6 -13.1353 2.00000
7 -12.9266 2.00000
8 -11.0259 2.00000
9 -10.3995 2.00000
10 -9.6410 2.00000
11 -9.4024 2.00000
12 -9.3206 2.00000
13 -9.2100 2.00000
14 -9.0668 2.00000
15 -8.7458 2.00000
16 -8.6387 2.00000
17 -8.1317 2.00000
18 -7.7046 2.00000
19 -7.5097 2.00000
20 -7.2380 2.00000
21 -7.0033 2.00000
22 -6.9233 2.00000
23 -6.2883 2.00053
24 -6.1347 2.01402
25 -5.8900 1.98824
26 0.3012 0.00000
27 0.3433 0.00000
28 0.4947 0.00000
29 0.6999 0.00000
30 0.7785 0.00000
31 0.9772 0.00000
32 1.2854 0.00000
33 1.5058 0.00000
34 1.5739 0.00000
35 1.7198 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3770 2.00000
2 -23.8367 2.00000
3 -23.7884 2.00000
4 -23.2674 2.00000
5 -14.2252 2.00000
6 -13.1369 2.00000
7 -12.9278 2.00000
8 -11.0256 2.00000
9 -10.3337 2.00000
10 -9.6943 2.00000
11 -9.5226 2.00000
12 -9.3667 2.00000
13 -9.2429 2.00000
14 -8.8471 2.00000
15 -8.7428 2.00000
16 -8.6343 2.00000
17 -8.1633 2.00000
18 -7.7036 2.00000
19 -7.5077 2.00000
20 -7.2336 2.00000
21 -7.0145 2.00000
22 -6.9290 2.00000
23 -6.2847 2.00058
24 -6.1350 2.01395
25 -5.8872 1.98133
26 0.2647 0.00000
27 0.2952 0.00000
28 0.4935 0.00000
29 0.5767 0.00000
30 0.9427 0.00000
31 0.9831 0.00000
32 1.3414 0.00000
33 1.5961 0.00000
34 1.7286 0.00000
35 1.8338 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3770 2.00000
2 -23.8366 2.00000
3 -23.7883 2.00000
4 -23.2675 2.00000
5 -14.2259 2.00000
6 -13.1352 2.00000
7 -12.9265 2.00000
8 -11.0260 2.00000
9 -10.4007 2.00000
10 -9.6403 2.00000
11 -9.4030 2.00000
12 -9.3197 2.00000
13 -9.2090 2.00000
14 -9.0673 2.00000
15 -8.7472 2.00000
16 -8.6375 2.00000
17 -8.1321 2.00000
18 -7.7042 2.00000
19 -7.5093 2.00000
20 -7.2391 2.00000
21 -7.0015 2.00000
22 -6.9235 2.00000
23 -6.2905 2.00050
24 -6.1351 2.01393
25 -5.8863 1.97888
26 0.2389 0.00000
27 0.4552 0.00000
28 0.5253 0.00000
29 0.6854 0.00000
30 0.6963 0.00000
31 0.8063 0.00000
32 1.3449 0.00000
33 1.4591 0.00000
34 1.7261 0.00000
35 1.7776 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3770 2.00000
2 -23.8367 2.00000
3 -23.7884 2.00000
4 -23.2674 2.00000
5 -14.2252 2.00000
6 -13.1371 2.00000
7 -12.9278 2.00000
8 -11.0255 2.00000
9 -10.3321 2.00000
10 -9.6944 2.00000
11 -9.5230 2.00000
12 -9.3674 2.00000
13 -9.2445 2.00000
14 -8.8462 2.00000
15 -8.7418 2.00000
16 -8.6348 2.00000
17 -8.1629 2.00000
18 -7.7038 2.00000
19 -7.5081 2.00000
20 -7.2329 2.00000
21 -7.0149 2.00000
22 -6.9286 2.00000
23 -6.2841 2.00059
24 -6.1342 2.01413
25 -5.8917 1.99239
26 0.2867 0.00000
27 0.3524 0.00000
28 0.4863 0.00000
29 0.6756 0.00000
30 0.9455 0.00000
31 1.0401 0.00000
32 1.3910 0.00000
33 1.4173 0.00000
34 1.5370 0.00000
35 1.6615 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3770 2.00000
2 -23.8366 2.00000
3 -23.7884 2.00000
4 -23.2674 2.00000
5 -14.2252 2.00000
6 -13.1369 2.00000
7 -12.9278 2.00000
8 -11.0255 2.00000
9 -10.3334 2.00000
10 -9.6942 2.00000
11 -9.5228 2.00000
12 -9.3667 2.00000
13 -9.2432 2.00000
14 -8.8471 2.00000
15 -8.7428 2.00000
16 -8.6337 2.00000
17 -8.1636 2.00000
18 -7.7036 2.00000
19 -7.5078 2.00000
20 -7.2337 2.00000
21 -7.0133 2.00000
22 -6.9288 2.00000
23 -6.2863 2.00055
24 -6.1344 2.01410
25 -5.8879 1.98300
26 0.2135 0.00000
27 0.3448 0.00000
28 0.5697 0.00000
29 0.6451 0.00000
30 0.9195 0.00000
31 1.1185 0.00000
32 1.2689 0.00000
33 1.4341 0.00000
34 1.4883 0.00000
35 1.7588 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3770 2.00000
2 -23.8366 2.00000
3 -23.7883 2.00000
4 -23.2675 2.00000
5 -14.2260 2.00000
6 -13.1352 2.00000
7 -12.9265 2.00000
8 -11.0260 2.00000
9 -10.3992 2.00000
10 -9.6412 2.00000
11 -9.4024 2.00000
12 -9.3206 2.00000
13 -9.2101 2.00000
14 -9.0671 2.00000
15 -8.7457 2.00000
16 -8.6380 2.00000
17 -8.1321 2.00000
18 -7.7043 2.00000
19 -7.5098 2.00000
20 -7.2381 2.00000
21 -7.0021 2.00000
22 -6.9233 2.00000
23 -6.2897 2.00051
24 -6.1339 2.01422
25 -5.8912 1.99101
26 0.2660 0.00000
27 0.4242 0.00000
28 0.4975 0.00000
29 0.7160 0.00000
30 0.9301 0.00000
31 0.9761 0.00000
32 1.2036 0.00000
33 1.3456 0.00000
34 1.6467 0.00000
35 1.6951 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3766 2.00000
2 -23.8363 2.00000
3 -23.7880 2.00000
4 -23.2671 2.00000
5 -14.2251 2.00000
6 -13.1368 2.00000
7 -12.9275 2.00000
8 -11.0251 2.00000
9 -10.3317 2.00000
10 -9.6941 2.00000
11 -9.5229 2.00000
12 -9.3670 2.00000
13 -9.2445 2.00000
14 -8.8457 2.00000
15 -8.7415 2.00000
16 -8.6339 2.00000
17 -8.1630 2.00000
18 -7.7032 2.00000
19 -7.5078 2.00000
20 -7.2320 2.00000
21 -7.0132 2.00000
22 -6.9278 2.00000
23 -6.2851 2.00057
24 -6.1328 2.01447
25 -5.8920 1.99295
26 0.2277 0.00000
27 0.3790 0.00000
28 0.5352 0.00000
29 0.7003 0.00000
30 1.0828 0.00000
31 1.1837 0.00000
32 1.3782 0.00000
33 1.4365 0.00000
34 1.5094 0.00000
35 1.6524 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
13.690 -16.774 -0.024 -0.019 -0.003 0.030 0.024 0.004
-16.774 20.584 0.030 0.024 0.004 -0.038 -0.031 -0.005
-0.024 0.030 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.019 0.024 0.013 -10.256 0.063 -0.017 12.669 -0.084
-0.003 0.004 -0.040 0.063 -10.364 0.053 -0.084 12.813
0.030 -0.038 12.655 -0.017 0.053 -15.551 0.023 -0.072
0.024 -0.031 -0.017 12.669 -0.084 0.023 -15.570 0.113
0.004 -0.005 0.053 -0.084 12.813 -0.072 0.113 -15.763
total augmentation occupancy for first ion, spin component: 1
3.032 0.585 0.085 0.066 0.011 0.034 0.027 0.004
0.585 0.141 0.077 0.062 0.010 0.015 0.012 0.002
0.085 0.077 2.257 -0.034 0.082 0.268 -0.019 0.055
0.066 0.062 -0.034 2.294 -0.122 -0.019 0.286 -0.085
0.011 0.010 0.082 -0.122 2.503 0.055 -0.085 0.431
0.034 0.015 0.268 -0.019 0.055 0.036 -0.006 0.016
0.027 0.012 -0.019 0.286 -0.085 -0.006 0.042 -0.024
0.004 0.002 0.055 -0.085 0.431 0.016 -0.024 0.083
------------------------ 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 341.50418 1118.28889 -349.17562 -61.59220 -133.27435 -709.93633
Hartree 993.06306 1599.20363 484.95180 -48.06449 -87.95405 -460.17235
E(xc) -204.50378 -204.12050 -204.89272 0.06028 -0.16903 -0.63521
Local -1909.30627 -3279.19713 -725.68411 111.82305 214.78048 1146.02454
n-local 15.02017 14.91912 15.70602 -1.12229 0.76604 0.83252
augment 7.38404 7.02038 7.85718 0.07957 0.08339 0.76425
Kinetic 746.50481 734.54989 760.85105 -0.86607 5.55681 23.06425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8007369 -1.8026497 -2.8533409 0.3178458 -0.2107160 -0.0583429
in kB -4.4872772 -2.8881645 -4.5715580 0.5092453 -0.3376043 -0.0934757
external PRESSURE = -3.9823333 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.174E+03 0.600E+02 0.323E+02 -.184E+03 -.679E+02 0.121E+01 0.961E+01 0.787E+01 0.415E-04 -.205E-04 -.370E-05
-.188E+03 -.699E+02 0.109E+03 0.205E+03 0.764E+02 -.119E+03 -.164E+02 -.639E+01 0.931E+01 0.171E-03 0.666E-05 -.139E-03
0.995E+02 0.609E+02 -.213E+03 -.102E+03 -.678E+02 0.237E+03 0.243E+01 0.704E+01 -.242E+02 -.108E-03 0.138E-04 -.121E-03
0.127E+03 -.119E+03 0.811E+02 -.143E+03 0.117E+03 -.968E+02 0.154E+02 0.222E+01 0.157E+02 -.307E-05 0.117E-03 0.318E-04
0.103E+03 0.151E+03 -.132E+02 -.105E+03 -.154E+03 0.132E+02 0.242E+01 0.278E+01 0.104E-02 -.413E-03 0.154E-03 0.443E-03
-.166E+03 0.935E+02 0.386E+02 0.169E+03 -.951E+02 -.384E+02 -.280E+01 0.160E+01 -.191E+00 0.389E-03 0.341E-03 -.165E-03
0.995E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.824E+00 -.209E+01 -.163E+01 0.258E-04 -.296E-03 0.138E-03
-.510E+02 -.163E+03 0.736E+02 0.515E+02 0.166E+03 -.742E+02 -.439E+00 -.348E+01 0.481E+00 0.148E-03 -.845E-04 -.659E-04
0.523E+01 0.423E+02 -.299E+02 -.500E+01 -.450E+02 0.318E+02 -.297E+00 0.265E+01 -.186E+01 -.179E-04 -.249E-04 0.926E-05
0.438E+02 0.193E+02 0.290E+02 -.462E+02 -.196E+02 -.311E+02 0.236E+01 0.181E+00 0.212E+01 -.658E-05 -.313E-05 0.246E-04
-.276E+02 0.267E+02 0.404E+02 0.286E+02 -.282E+02 -.430E+02 -.105E+01 0.143E+01 0.266E+01 0.179E-04 0.110E-04 -.138E-04
-.433E+02 0.140E+02 -.291E+02 0.454E+02 -.144E+02 0.315E+02 -.206E+01 0.376E+00 -.238E+01 0.152E-04 0.186E-04 -.123E-04
0.489E+02 -.201E+02 -.122E+02 -.520E+02 0.209E+02 0.122E+02 0.308E+01 -.829E+00 -.335E-01 0.192E-04 -.801E-05 0.224E-04
-.114E+02 -.295E+02 -.454E+02 0.130E+02 0.310E+02 0.476E+02 -.163E+01 -.153E+01 -.222E+01 -.525E-05 0.118E-04 0.158E-04
-.122E+01 -.146E+02 0.136E+02 0.317E+01 0.185E+02 -.161E+02 -.195E+01 -.396E+01 0.247E+01 0.751E-05 -.243E-04 0.341E-04
0.421E+01 -.281E+02 0.478E+02 -.490E+01 0.292E+02 -.508E+02 0.691E+00 -.114E+01 0.295E+01 0.225E-04 0.798E-05 -.122E-04
-.279E+02 -.411E+02 -.187E+02 0.293E+02 0.433E+02 0.206E+02 -.135E+01 -.218E+01 -.192E+01 -.213E-04 0.600E-05 -.140E-04
0.169E+02 0.523E+01 -.102E+02 -.189E+02 -.918E+01 0.126E+02 0.196E+01 0.394E+01 -.248E+01 0.385E-04 0.380E-04 0.335E-05
-----------------------------------------------------------------------------------------------
-.239E+01 -.102E+02 -.664E+01 0.497E-13 -.355E-13 -.462E-13 0.238E+01 0.102E+02 0.664E+01 0.322E-03 0.264E-03 0.176E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72274 2.37977 4.94897 -0.122564 -0.144872 0.000718
5.98635 4.63268 4.20190 -0.096471 0.161411 0.016723
3.04914 3.47957 6.80811 0.045925 0.135922 -0.048041
3.53216 5.44049 5.05148 -0.044717 0.114063 0.009179
3.32668 2.20807 5.79353 0.064136 -0.030243 0.001209
6.15474 3.02965 4.51025 0.129304 -0.028936 0.002851
2.91151 5.10331 6.53997 -0.060209 -0.039220 0.113593
4.95806 5.90728 4.36805 0.049303 -0.083180 -0.044486
3.45515 1.00024 6.63768 -0.059122 -0.047062 0.066565
2.21863 2.11922 4.80432 -0.016963 -0.059246 0.000938
6.63962 2.36072 3.27406 -0.057139 -0.001951 -0.000904
7.12242 2.85541 5.62577 0.049056 0.016838 0.032329
1.47458 5.49256 6.55347 0.049330 -0.019205 -0.032151
3.68593 5.83041 7.58874 -0.025100 -0.054260 -0.022698
3.45956 9.06143 4.98052 0.007197 -0.012447 -0.024630
4.64571 6.43427 3.02011 0.006812 0.051616 -0.057108
5.58733 6.91590 5.25658 0.107950 0.053710 -0.000221
3.17055 8.47420 5.34707 -0.026730 -0.012937 -0.013865
-----------------------------------------------------------------------------------
total drift: -0.013395 0.011964 0.004320
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2754034277 eV
energy without entropy= -91.2913817025 energy(sigma->0) = -91.28072952
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.987 0.004 4.223
2 1.236 2.973 0.005 4.215
3 1.241 2.960 0.006 4.207
4 1.239 2.967 0.005 4.211
5 0.674 0.957 0.306 1.936
6 0.672 0.960 0.313 1.944
7 0.675 0.957 0.300 1.932
8 0.675 0.958 0.304 1.936
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.093
User time (sec): 161.205
System time (sec): 0.888
Elapsed time (sec): 162.281
Maximum memory used (kb): 889832.
Average memory used (kb): N/A
Minor page faults: 174587
Major page faults: 0
Voluntary context switches: 4333