./iterations/neb0_image05_iter24_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 21:34:58
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 0.470 0.226 0.483- 6 1.64 5 1.65
2 0.544 0.473 0.393- 8 1.68 6 1.70
3 0.332 0.373 0.664- 5 1.65 7 1.66
4 0.337 0.633 0.570- 18 1.05 7 1.68
5 0.332 0.234 0.574- 10 1.50 9 1.51 1 1.65 3 1.65
6 0.598 0.318 0.438- 12 1.51 11 1.52 1 1.64 2 1.70
7 0.282 0.529 0.691- 14 1.48 13 1.49 3 1.66 4 1.68
8 0.508 0.636 0.418- 16 1.47 17 1.47 2 1.68
9 0.331 0.112 0.663- 5 1.51
10 0.215 0.233 0.480- 5 1.50
11 0.666 0.241 0.327- 6 1.52
12 0.695 0.328 0.554- 6 1.51
13 0.134 0.516 0.704- 7 1.49
14 0.340 0.556 0.825- 7 1.48
15 0.361 0.779 0.415-
16 0.545 0.686 0.285- 8 1.47
17 0.590 0.679 0.532- 8 1.47
18 0.329 0.721 0.515- 4 1.05
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)
0.469761070 0.225878050 0.482945750
0.544349590 0.472796140 0.393180200
0.331935450 0.373122570 0.663769560
0.336699500 0.632790610 0.570000720
0.332076980 0.233974230 0.574275850
0.598185080 0.318414130 0.438339110
0.282313340 0.528906770 0.690617860
0.508192320 0.635526850 0.417739020
0.330736060 0.112489700 0.663118070
0.215213120 0.232748630 0.479855180
0.665836990 0.240567530 0.327280260
0.694645450 0.328304170 0.554211650
0.134239940 0.516189960 0.704442990
0.340106770 0.555875000 0.824637270
0.360904230 0.779145610 0.414929730
0.545498880 0.685911410 0.284998640
0.589969390 0.678530720 0.532167390
0.329421980 0.721345880 0.514548730
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)
0.46976107 0.22587805 0.48294575
0.54434959 0.47279614 0.39318020
0.33193545 0.37312257 0.66376956
0.33669950 0.63279061 0.57000072
0.33207698 0.23397423 0.57427585
0.59818508 0.31841413 0.43833911
0.28231334 0.52890677 0.69061786
0.50819232 0.63552685 0.41773902
0.33073606 0.11248970 0.66311807
0.21521312 0.23274863 0.47985518
0.66583699 0.24056753 0.32728026
0.69464545 0.32830417 0.55421165
0.13423994 0.51618996 0.70444299
0.34010677 0.55587500 0.82463727
0.36090423 0.77914561 0.41492973
0.54549888 0.68591141 0.28499864
0.58996939 0.67853072 0.53216739
0.32942198 0.72134588 0.51454873
position of ions in cartesian coordinates (Angst):
4.69761070 2.25878050 4.82945750
5.44349590 4.72796140 3.93180200
3.31935450 3.73122570 6.63769560
3.36699500 6.32790610 5.70000720
3.32076980 2.33974230 5.74275850
5.98185080 3.18414130 4.38339110
2.82313340 5.28906770 6.90617860
5.08192320 6.35526850 4.17739020
3.30736060 1.12489700 6.63118070
2.15213120 2.32748630 4.79855180
6.65836990 2.40567530 3.27280260
6.94645450 3.28304170 5.54211650
1.34239940 5.16189960 7.04442990
3.40106770 5.55875000 8.24637270
3.60904230 7.79145610 4.14929730
5.45498880 6.85911410 2.84998640
5.89969390 6.78530720 5.32167390
3.29421980 7.21345880 5.14548730
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3637125E+03 (-0.1426732E+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 = 989.12710968
-Hartree energ DENC = -2793.14847112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81601014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00328764
eigenvalues EBANDS = -264.80368597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.71249308 eV
energy without entropy = 363.71578072 energy(sigma->0) = 363.71358896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3586976E+03 (-0.3466121E+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 = 989.12710968
-Hartree energ DENC = -2793.14847112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81601014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00586510
eigenvalues EBANDS = -623.51042768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.01490411 eV
energy without entropy = 5.00903901 energy(sigma->0) = 5.01294908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9768932E+02 (-0.9720925E+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 = 989.12710968
-Hartree energ DENC = -2793.14847112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81601014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01222598
eigenvalues EBANDS = -721.20610805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67441538 eV
energy without entropy = -92.68664136 energy(sigma->0) = -92.67849071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4685619E+01 (-0.4669776E+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 = 989.12710968
-Hartree energ DENC = -2793.14847112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81601014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160035
eigenvalues EBANDS = -725.89110140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.36003436 eV
energy without entropy = -97.37163471 energy(sigma->0) = -97.36390114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9964733E-01 (-0.9959286E-01)
number of electron 49.9999900 magnetization
augmentation part 2.6643649 magnetization
Broyden mixing:
rms(total) = 0.21346E+01 rms(broyden)= 0.21336E+01
rms(prec ) = 0.26464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2793.14847112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81601014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159947
eigenvalues EBANDS = -725.99074786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.45968170 eV
energy without entropy = -97.47128117 energy(sigma->0) = -97.46354819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8237694E+01 (-0.3049761E+01)
number of electron 49.9999916 magnetization
augmentation part 2.0734824 magnetization
Broyden mixing:
rms(total) = 0.10999E+01 rms(broyden)= 0.10995E+01
rms(prec ) = 0.12286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1211
1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2891.83489655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.31696748
PAW double counting = 2968.88712748 -2907.16009692
entropy T*S EENTRO = 0.01163303
eigenvalues EBANDS = -624.20498277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22198738 eV
energy without entropy = -89.23362041 energy(sigma->0) = -89.22586506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7245826E+00 (-0.1583739E+00)
number of electron 49.9999917 magnetization
augmentation part 2.0004072 magnetization
Broyden mixing:
rms(total) = 0.46989E+00 rms(broyden)= 0.46983E+00
rms(prec ) = 0.57467E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
1.0970 1.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2911.82942328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.01452507
PAW double counting = 4322.70663410 -4261.01044462
entropy T*S EENTRO = 0.01163677
eigenvalues EBANDS = -605.15259366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.49740474 eV
energy without entropy = -88.50904151 energy(sigma->0) = -88.50128366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3533527E+00 (-0.6259724E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0228001 magnetization
Broyden mixing:
rms(total) = 0.16583E+00 rms(broyden)= 0.16582E+00
rms(prec ) = 0.22566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4323
2.1211 1.0880 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2926.27866331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20873704
PAW double counting = 4956.45752547 -4894.74939460
entropy T*S EENTRO = 0.01163366
eigenvalues EBANDS = -591.55615115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.14405201 eV
energy without entropy = -88.15568567 energy(sigma->0) = -88.14792990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8182482E-01 (-0.1322229E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0185527 magnetization
Broyden mixing:
rms(total) = 0.46016E-01 rms(broyden)= 0.45990E-01
rms(prec ) = 0.86961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4200
2.3096 1.0379 1.0379 1.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2941.86298257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16985475
PAW double counting = 5185.28686031 -5123.64016333
entropy T*S EENTRO = 0.01163913
eigenvalues EBANDS = -576.78969634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06222718 eV
energy without entropy = -88.07386631 energy(sigma->0) = -88.06610689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8641918E-02 (-0.2190072E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0140762 magnetization
Broyden mixing:
rms(total) = 0.28816E-01 rms(broyden)= 0.28809E-01
rms(prec ) = 0.57974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5314
2.2523 2.2523 0.9611 1.0955 1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2947.95048945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43322751
PAW double counting = 5211.43022441 -5149.78912344
entropy T*S EENTRO = 0.01164287
eigenvalues EBANDS = -570.95132804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05358527 eV
energy without entropy = -88.06522813 energy(sigma->0) = -88.05746622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2679395E-02 (-0.1379608E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0184971 magnetization
Broyden mixing:
rms(total) = 0.16377E-01 rms(broyden)= 0.16365E-01
rms(prec ) = 0.35155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
2.4299 2.2032 0.9739 0.9739 1.0519 1.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2951.64079229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49317656
PAW double counting = 5162.83576910 -5101.17019505
entropy T*S EENTRO = 0.01164475
eigenvalues EBANDS = -567.34812861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05626466 eV
energy without entropy = -88.06790941 energy(sigma->0) = -88.06014625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1518711E-02 (-0.2450333E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0156471 magnetization
Broyden mixing:
rms(total) = 0.11379E-01 rms(broyden)= 0.11377E-01
rms(prec ) = 0.25914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5309
2.6407 2.5119 0.9286 1.0895 1.0895 1.2280 1.2280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2953.58905443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56110854
PAW double counting = 5171.77147965 -5110.10761238
entropy T*S EENTRO = 0.01164464
eigenvalues EBANDS = -565.46761026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.05778337 eV
energy without entropy = -88.06942801 energy(sigma->0) = -88.06166492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4427165E-02 (-0.5092146E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0173503 magnetization
Broyden mixing:
rms(total) = 0.11145E-01 rms(broyden)= 0.11137E-01
rms(prec ) = 0.17993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
3.2012 2.4865 1.8902 0.9269 1.0688 1.0688 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2955.53599701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57749485
PAW double counting = 5158.05420950 -5096.37535494
entropy T*S EENTRO = 0.01164366
eigenvalues EBANDS = -563.55646748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06221054 eV
energy without entropy = -88.07385419 energy(sigma->0) = -88.06609176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.2404503E-02 (-0.1237331E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0152836 magnetization
Broyden mixing:
rms(total) = 0.49588E-02 rms(broyden)= 0.49562E-02
rms(prec ) = 0.91948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6191
3.7276 2.7287 1.8920 1.1088 1.1088 1.0500 1.0500 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2956.63924883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59988382
PAW double counting = 5163.10724052 -5101.43054522
entropy T*S EENTRO = 0.01164451
eigenvalues EBANDS = -562.47585071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06461504 eV
energy without entropy = -88.07625955 energy(sigma->0) = -88.06849654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2172872E-02 (-0.1240353E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0157366 magnetization
Broyden mixing:
rms(total) = 0.57118E-02 rms(broyden)= 0.57074E-02
rms(prec ) = 0.83739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
5.0002 2.6667 2.2140 1.3918 1.0216 1.0216 0.9354 0.9354 1.0397 1.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.02171092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59461936
PAW double counting = 5157.62213802 -5095.94323464
entropy T*S EENTRO = 0.01164498
eigenvalues EBANDS = -562.09250559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06678791 eV
energy without entropy = -88.07843290 energy(sigma->0) = -88.07066957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.1531346E-02 (-0.3580509E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0154694 magnetization
Broyden mixing:
rms(total) = 0.27711E-02 rms(broyden)= 0.27700E-02
rms(prec ) = 0.42193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
5.5053 2.6435 2.3482 1.0224 1.0224 1.3385 1.0051 1.0051 1.0408 1.0408
0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.34361815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.60008658
PAW double counting = 5160.77800069 -5099.09937046
entropy T*S EENTRO = 0.01164483
eigenvalues EBANDS = -561.77732362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06831926 eV
energy without entropy = -88.07996409 energy(sigma->0) = -88.07220087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.6931959E-03 (-0.2243872E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0155466 magnetization
Broyden mixing:
rms(total) = 0.15593E-02 rms(broyden)= 0.15564E-02
rms(prec ) = 0.26284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
6.4046 2.6983 2.6983 1.7962 1.0047 1.0047 1.0894 1.0894 1.0486 1.0486
0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.36007424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59792034
PAW double counting = 5161.49514350 -5099.81631227
entropy T*S EENTRO = 0.01164466
eigenvalues EBANDS = -561.75959532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06901246 eV
energy without entropy = -88.08065712 energy(sigma->0) = -88.07289401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.7881540E-03 (-0.8918066E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0159095 magnetization
Broyden mixing:
rms(total) = 0.10332E-02 rms(broyden)= 0.10327E-02
rms(prec ) = 0.15412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
7.0408 3.1288 2.5697 2.1326 1.0002 1.0002 1.2841 1.0331 1.0331 1.0464
1.0464 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.31133643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59209993
PAW double counting = 5160.77166687 -5099.09228435
entropy T*S EENTRO = 0.01164464
eigenvalues EBANDS = -561.80385215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.06980061 eV
energy without entropy = -88.08144525 energy(sigma->0) = -88.07368216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2467859E-03 (-0.2416258E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0159434 magnetization
Broyden mixing:
rms(total) = 0.55991E-03 rms(broyden)= 0.55964E-03
rms(prec ) = 0.83676E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9110
7.4161 3.7122 2.6189 2.3309 1.6580 1.0045 1.0045 1.0943 1.0943 1.0384
1.0384 0.9094 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.29469290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59057302
PAW double counting = 5160.57711341 -5098.89767894
entropy T*S EENTRO = 0.01164467
eigenvalues EBANDS = -561.81926753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07004739 eV
energy without entropy = -88.08169207 energy(sigma->0) = -88.07392895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.1371794E-03 (-0.1565082E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0157767 magnetization
Broyden mixing:
rms(total) = 0.18090E-03 rms(broyden)= 0.18047E-03
rms(prec ) = 0.31776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9616
7.6180 4.3925 2.5569 2.5569 1.8820 1.0041 1.0041 1.3867 1.0937 1.0937
1.0396 1.0396 0.9077 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.30795837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59165980
PAW double counting = 5161.37316986 -5099.69402502
entropy T*S EENTRO = 0.01164470
eigenvalues EBANDS = -561.80693643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07018457 eV
energy without entropy = -88.08182928 energy(sigma->0) = -88.07406614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4648922E-04 (-0.5559223E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0157354 magnetization
Broyden mixing:
rms(total) = 0.16062E-03 rms(broyden)= 0.16055E-03
rms(prec ) = 0.21864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9764
7.7761 4.6774 2.5961 2.5961 2.0942 1.7380 1.0051 1.0051 1.1217 1.1217
1.0383 1.0383 0.9896 0.9896 0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.30265443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59162916
PAW double counting = 5161.28750520 -5099.60841404
entropy T*S EENTRO = 0.01164470
eigenvalues EBANDS = -561.81220253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07023106 eV
energy without entropy = -88.08187576 energy(sigma->0) = -88.07411263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1579840E-04 (-0.2426827E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0157511 magnetization
Broyden mixing:
rms(total) = 0.53703E-04 rms(broyden)= 0.53629E-04
rms(prec ) = 0.82863E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9982
7.8680 4.9368 2.7823 2.7823 1.9512 1.9512 1.0054 1.0054 1.4754 1.1203
1.1203 1.0453 1.0453 1.1242 0.9368 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.29815414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59144498
PAW double counting = 5160.97021899 -5099.29107817
entropy T*S EENTRO = 0.01164469
eigenvalues EBANDS = -561.81658409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07024686 eV
energy without entropy = -88.08189155 energy(sigma->0) = -88.07412843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.3458157E-05 (-0.9066791E-07)
number of electron 49.9999918 magnetization
augmentation part 2.0157511 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.12710968
-Hartree energ DENC = -2957.29641760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.59133353
PAW double counting = 5160.84499293 -5099.16581580
entropy T*S EENTRO = 0.01164469
eigenvalues EBANDS = -561.81824895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.07025032 eV
energy without entropy = -88.08189501 energy(sigma->0) = -88.07413188
--------------------------------------------------------------------------------------------------------
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 -79.6110 2 -79.7266 3 -79.6881 4 -80.0259 5 -93.1888
6 -93.3313 7 -93.3058 8 -93.7346 9 -39.6519 10 -39.5724
11 -39.6998 12 -39.5938 13 -39.7155 14 -39.6556 15 -38.5994
16 -39.8596 17 -40.0163 18 -42.6564
E-fermi : -5.1176 XC(G=0): -2.6376 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1603 2.00000
2 -23.8725 2.00000
3 -23.5520 2.00000
4 -23.2256 2.00000
5 -14.3337 2.00000
6 -13.5026 2.00000
7 -13.0603 2.00000
8 -11.6177 2.00000
9 -10.4700 2.00000
10 -9.9864 2.00000
11 -9.3290 2.00000
12 -9.2139 2.00000
13 -8.9910 2.00000
14 -8.7907 2.00000
15 -8.3861 2.00000
16 -8.1894 2.00000
17 -7.9934 2.00000
18 -7.3972 2.00000
19 -7.2302 2.00000
20 -7.0907 2.00000
21 -6.9156 2.00000
22 -6.2889 2.00000
23 -6.1355 2.00000
24 -5.8836 2.00000
25 -5.2797 1.98540
26 -1.4084 -0.00000
27 0.0113 -0.00000
28 0.4299 0.00000
29 0.5302 0.00000
30 0.5883 0.00000
31 0.8668 0.00000
32 1.2432 0.00000
33 1.4715 0.00000
34 1.6174 0.00000
35 1.6636 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1606 2.00000
2 -23.8730 2.00000
3 -23.5525 2.00000
4 -23.2262 2.00000
5 -14.3338 2.00000
6 -13.5030 2.00000
7 -13.0606 2.00000
8 -11.6183 2.00000
9 -10.4686 2.00000
10 -9.9874 2.00000
11 -9.3311 2.00000
12 -9.2143 2.00000
13 -8.9910 2.00000
14 -8.7903 2.00000
15 -8.3864 2.00000
16 -8.1899 2.00000
17 -7.9949 2.00000
18 -7.3981 2.00000
19 -7.2310 2.00000
20 -7.0918 2.00000
21 -6.9170 2.00000
22 -6.2900 2.00000
23 -6.1304 2.00000
24 -5.8912 2.00000
25 -5.2806 1.98761
26 -1.4025 -0.00000
27 0.1231 -0.00000
28 0.4526 0.00000
29 0.5515 0.00000
30 0.6112 0.00000
31 0.8859 0.00000
32 0.9251 0.00000
33 1.4206 0.00000
34 1.4603 0.00000
35 1.6502 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1607 2.00000
2 -23.8729 2.00000
3 -23.5525 2.00000
4 -23.2262 2.00000
5 -14.3324 2.00000
6 -13.5043 2.00000
7 -13.0625 2.00000
8 -11.6168 2.00000
9 -10.4656 2.00000
10 -9.9851 2.00000
11 -9.3292 2.00000
12 -9.2250 2.00000
13 -8.9910 2.00000
14 -8.7925 2.00000
15 -8.3867 2.00000
16 -8.1952 2.00000
17 -7.9912 2.00000
18 -7.3983 2.00000
19 -7.2243 2.00000
20 -7.0862 2.00000
21 -6.9121 2.00000
22 -6.2873 2.00000
23 -6.1377 2.00000
24 -5.8830 2.00000
25 -5.2935 2.01547
26 -1.3946 -0.00000
27 0.0191 -0.00000
28 0.3990 0.00000
29 0.5176 0.00000
30 0.7900 0.00000
31 0.9696 0.00000
32 1.1049 0.00000
33 1.2263 0.00000
34 1.4699 0.00000
35 1.5641 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1607 2.00000
2 -23.8729 2.00000
3 -23.5526 2.00000
4 -23.2261 2.00000
5 -14.3339 2.00000
6 -13.5028 2.00000
7 -13.0606 2.00000
8 -11.6183 2.00000
9 -10.4699 2.00000
10 -9.9867 2.00000
11 -9.3297 2.00000
12 -9.2142 2.00000
13 -8.9922 2.00000
14 -8.7914 2.00000
15 -8.3851 2.00000
16 -8.1910 2.00000
17 -7.9944 2.00000
18 -7.3978 2.00000
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20 -7.0917 2.00000
21 -6.9155 2.00000
22 -6.2903 2.00000
23 -6.1365 2.00000
24 -5.8851 2.00000
25 -5.2792 1.98406
26 -1.4079 -0.00000
27 0.0943 -0.00000
28 0.4252 0.00000
29 0.5064 0.00000
30 0.7366 0.00000
31 0.8657 0.00000
32 1.0243 0.00000
33 1.2722 0.00000
34 1.5729 0.00000
35 1.6601 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1606 2.00000
2 -23.8730 2.00000
3 -23.5525 2.00000
4 -23.2261 2.00000
5 -14.3324 2.00000
6 -13.5043 2.00000
7 -13.0625 2.00000
8 -11.6169 2.00000
9 -10.4640 2.00000
10 -9.9855 2.00000
11 -9.3308 2.00000
12 -9.2248 2.00000
13 -8.9905 2.00000
14 -8.7914 2.00000
15 -8.3866 2.00000
16 -8.1950 2.00000
17 -7.9923 2.00000
18 -7.3982 2.00000
19 -7.2243 2.00000
20 -7.0863 2.00000
21 -6.9127 2.00000
22 -6.2876 2.00000
23 -6.1319 2.00000
24 -5.8901 2.00000
25 -5.2939 2.01606
26 -1.3901 -0.00000
27 0.1123 -0.00000
28 0.4667 0.00000
29 0.5807 0.00000
30 0.8272 0.00000
31 0.8335 0.00000
32 1.0353 0.00000
33 1.2496 0.00000
34 1.3788 0.00000
35 1.4555 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1606 2.00000
2 -23.8729 2.00000
3 -23.5526 2.00000
4 -23.2262 2.00000
5 -14.3325 2.00000
6 -13.5042 2.00000
7 -13.0625 2.00000
8 -11.6168 2.00000
9 -10.4653 2.00000
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13 -8.9918 2.00000
14 -8.7927 2.00000
15 -8.3851 2.00000
16 -8.1963 2.00000
17 -7.9913 2.00000
18 -7.3980 2.00000
19 -7.2246 2.00000
20 -7.0861 2.00000
21 -6.9111 2.00000
22 -6.2879 2.00000
23 -6.1379 2.00000
24 -5.8839 2.00000
25 -5.2924 2.01328
26 -1.3956 -0.00000
27 0.0634 -0.00000
28 0.4626 0.00000
29 0.5635 0.00000
30 0.8998 0.00000
31 0.9041 0.00000
32 1.0031 0.00000
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34 1.2982 0.00000
35 1.5655 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1607 2.00000
2 -23.8729 2.00000
3 -23.5525 2.00000
4 -23.2261 2.00000
5 -14.3339 2.00000
6 -13.5029 2.00000
7 -13.0606 2.00000
8 -11.6184 2.00000
9 -10.4683 2.00000
10 -9.9872 2.00000
11 -9.3314 2.00000
12 -9.2141 2.00000
13 -8.9916 2.00000
14 -8.7904 2.00000
15 -8.3850 2.00000
16 -8.1909 2.00000
17 -7.9951 2.00000
18 -7.3980 2.00000
19 -7.2312 2.00000
20 -7.0919 2.00000
21 -6.9161 2.00000
22 -6.2902 2.00000
23 -6.1309 2.00000
24 -5.8921 2.00000
25 -5.2795 1.98492
26 -1.4027 -0.00000
27 0.1616 -0.00000
28 0.4559 0.00000
29 0.5604 0.00000
30 0.7565 0.00000
31 0.8775 0.00000
32 1.1058 0.00000
33 1.2367 0.00000
34 1.3598 0.00000
35 1.4922 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1603 2.00000
2 -23.8725 2.00000
3 -23.5521 2.00000
4 -23.2258 2.00000
5 -14.3323 2.00000
6 -13.5041 2.00000
7 -13.0623 2.00000
8 -11.6166 2.00000
9 -10.4635 2.00000
10 -9.9851 2.00000
11 -9.3307 2.00000
12 -9.2243 2.00000
13 -8.9909 2.00000
14 -8.7913 2.00000
15 -8.3848 2.00000
16 -8.1957 2.00000
17 -7.9919 2.00000
18 -7.3976 2.00000
19 -7.2240 2.00000
20 -7.0856 2.00000
21 -6.9112 2.00000
22 -6.2873 2.00000
23 -6.1319 2.00000
24 -5.8902 2.00000
25 -5.2924 2.01319
26 -1.3912 -0.00000
27 0.1390 -0.00000
28 0.5002 0.00000
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30 0.8538 0.00000
31 0.9928 0.00000
32 1.1384 0.00000
33 1.2313 0.00000
34 1.2662 0.00000
35 1.5087 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
13.666 -16.744 -0.048 -0.022 0.003 0.060 0.027 -0.004
-16.744 20.545 0.061 0.028 -0.004 -0.077 -0.035 0.005
-0.048 0.061 -10.238 0.012 -0.037 12.645 -0.016 0.050
-0.022 0.028 0.012 -10.239 0.062 -0.016 12.647 -0.082
0.003 -0.004 -0.037 0.062 -10.326 0.050 -0.082 12.762
0.060 -0.077 12.645 -0.016 0.050 -15.537 0.021 -0.067
0.027 -0.035 -0.016 12.647 -0.082 0.021 -15.539 0.111
-0.004 0.005 0.050 -0.082 12.762 -0.067 0.111 -15.694
total augmentation occupancy for first ion, spin component: 1
2.997 0.566 0.166 0.072 -0.009 0.067 0.029 -0.004
0.566 0.139 0.157 0.070 -0.010 0.031 0.014 -0.002
0.166 0.157 2.265 -0.023 0.070 0.282 -0.016 0.050
0.072 0.070 -0.023 2.283 -0.117 -0.016 0.287 -0.084
-0.009 -0.010 0.070 -0.117 2.441 0.050 -0.084 0.403
0.067 0.031 0.282 -0.016 0.050 0.040 -0.005 0.014
0.029 0.014 -0.016 0.287 -0.084 -0.005 0.042 -0.024
-0.004 -0.002 0.050 -0.084 0.403 0.014 -0.024 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -64.74169 1252.95140 -199.08474 -96.02547 -91.58126 -669.81953
Hartree 702.91230 1647.39225 606.99730 -62.11239 -48.06331 -462.62355
E(xc) -203.02324 -201.95248 -203.15024 -0.20262 -0.35893 -0.65847
Local -1222.71872 -3447.09368 -999.02482 154.44339 131.58993 1115.44975
n-local 12.54553 14.20247 17.51176 -0.01819 0.45081 1.44192
augment 7.90439 5.98623 7.62117 0.44018 0.32818 0.53685
Kinetic 753.40373 710.41597 757.44706 7.56755 7.35145 16.22476
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1846428 -10.5647839 -4.1494469 4.0924652 -0.2831303 0.5517408
in kB -9.9088945 -16.9266573 -6.6481497 6.5568549 -0.4536250 0.8839866
external PRESSURE = -11.1612338 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.188E+03 0.638E+02 0.357E+02 -.208E+03 -.726E+02 -.131E+01 0.198E+02 0.900E+01 0.496E-04 -.359E-03 -.591E-04
-.801E+02 -.344E+02 0.142E+03 0.793E+02 0.331E+02 -.156E+03 0.488E+00 0.933E+00 0.144E+02 0.105E-03 0.759E-04 0.797E-05
0.456E+02 0.550E+02 -.156E+03 -.365E+02 -.583E+02 0.169E+03 -.895E+01 0.317E+01 -.138E+02 -.171E-03 -.702E-04 0.102E-03
0.665E+02 -.124E+03 -.209E+02 -.578E+02 0.121E+03 0.154E+02 -.849E+01 0.135E+01 0.629E+01 0.393E-05 0.302E-03 0.833E-04
0.116E+03 0.136E+03 -.206E+02 -.118E+03 -.138E+03 0.196E+02 0.255E+01 0.235E+01 0.799E+00 0.379E-04 -.246E-03 -.102E-03
-.167E+03 0.553E+02 0.419E+02 0.170E+03 -.587E+02 -.399E+02 -.337E+01 0.395E+01 -.195E+01 0.496E-04 -.304E-03 0.706E-04
0.100E+03 -.674E+02 -.130E+03 -.103E+03 0.661E+02 0.136E+03 0.295E+01 0.711E+00 -.549E+01 -.958E-04 0.914E-04 0.184E-03
-.233E+02 -.134E+03 0.545E+02 0.358E+02 0.138E+03 -.574E+02 -.128E+02 -.384E+01 0.303E+01 0.332E-04 0.347E-03 -.392E-04
0.101E+02 0.400E+02 -.288E+02 -.101E+02 -.421E+02 0.306E+02 0.176E-01 0.253E+01 -.180E+01 -.147E-04 -.392E-04 -.916E-05
0.448E+02 0.153E+02 0.263E+02 -.471E+02 -.154E+02 -.281E+02 0.238E+01 0.455E-01 0.196E+01 -.108E-04 -.357E-04 0.106E-04
-.316E+02 0.250E+02 0.348E+02 0.327E+02 -.261E+02 -.369E+02 -.137E+01 0.165E+01 0.218E+01 0.906E-05 -.405E-04 0.369E-05
-.440E+02 0.536E+01 -.283E+02 0.457E+02 -.502E+01 0.304E+02 -.194E+01 -.144E+00 -.233E+01 0.278E-04 -.165E-04 0.915E-05
0.500E+02 -.463E+01 -.166E+02 -.532E+02 0.470E+01 0.166E+02 0.309E+01 0.376E+00 -.361E+00 -.188E-04 0.235E-05 0.244E-04
-.653E+01 -.152E+02 -.500E+02 0.788E+01 0.160E+02 0.528E+02 -.122E+01 -.474E+00 -.292E+01 -.406E-05 0.268E-04 0.232E-04
0.122E+02 -.341E+02 0.262E+02 -.115E+02 0.344E+02 -.273E+02 0.376E+00 -.111E+01 0.863E+00 0.284E-04 0.572E-04 -.171E-04
-.142E+02 -.261E+02 0.412E+02 0.151E+02 0.274E+02 -.445E+02 -.802E+00 -.112E+01 0.295E+01 0.146E-05 0.563E-04 -.574E-05
-.373E+02 -.277E+02 -.239E+02 0.392E+02 0.289E+02 0.265E+02 -.180E+01 -.920E+00 -.258E+01 0.342E-05 0.422E-04 -.772E-05
0.232E+02 -.777E+02 0.311E+02 -.240E+02 0.821E+02 -.337E+02 0.530E+00 -.425E+01 0.234E+01 0.131E-04 0.128E-03 -.491E-04
-----------------------------------------------------------------------------------------------
0.297E+02 -.250E+02 -.126E+02 -.639E-13 0.128E-12 0.000E+00 -.297E+02 0.250E+02 0.126E+02 0.478E-04 0.181E-04 0.229E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69761 2.25878 4.82946 -0.131734 0.131238 0.130174
5.44350 4.72796 3.93180 -0.330488 -0.336256 0.463502
3.31935 3.73123 6.63770 0.125078 -0.076963 -0.434449
3.36700 6.32791 5.70001 0.167938 -1.870926 0.838594
3.32077 2.33974 5.74276 0.041402 0.035830 -0.161522
5.98185 3.18414 4.38339 -0.191307 0.506248 0.035962
2.82313 5.28907 6.90618 -0.052286 -0.533872 0.136576
5.08192 6.35527 4.17739 -0.360984 0.292523 0.125326
3.30736 1.12490 6.63118 -0.001112 0.377485 -0.066687
2.15213 2.32749 4.79855 0.118710 0.038020 0.183624
6.65837 2.40568 3.27280 -0.300335 0.586070 0.121759
6.94645 3.28304 5.54212 -0.242107 0.194838 -0.248131
1.34240 5.16190 7.04443 -0.044344 0.446142 -0.281756
3.40107 5.55875 8.24637 0.132146 0.405979 -0.072713
3.60904 7.79146 4.14930 1.110770 -0.821858 -0.235899
5.45499 6.85911 2.84999 0.071438 0.160262 -0.326368
5.89969 6.78531 5.32167 0.134419 0.297974 0.050028
3.29422 7.21346 5.14549 -0.247205 0.167266 -0.258020
-----------------------------------------------------------------------------------
total drift: 0.015907 -0.017163 -0.022475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.0702503201 eV
energy without entropy= -88.0818950079 energy(sigma->0) = -88.07413188
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.965 0.005 4.208
2 1.234 2.935 0.004 4.173
3 1.234 2.966 0.004 4.205
4 1.250 2.926 0.006 4.182
5 0.669 0.938 0.293 1.900
6 0.666 0.918 0.279 1.862
7 0.671 0.934 0.281 1.886
8 0.683 0.840 0.192 1.715
9 0.150 0.001 0.000 0.150
10 0.151 0.001 0.000 0.151
11 0.148 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.133 0.000 0.000 0.133
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.125 0.006 0.000 0.131
--------------------------------------------------
tot 9.11 15.43 1.06 25.61
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.215
User time (sec): 159.331
System time (sec): 0.884
Elapsed time (sec): 160.398
Maximum memory used (kb): 892324.
Average memory used (kb): N/A
Minor page faults: 168995
Major page faults: 0
Voluntary context switches: 3374