iterations/neb0_image02_iter145_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 03:14:54
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 0.466 0.246 0.486- 6 1.64 5 1.64
2 0.531 0.482 0.372- 6 1.64 8 1.65
3 0.323 0.367 0.683- 5 1.64 7 1.65
4 0.272 0.623 0.601- 18 0.97 7 1.66
5 0.329 0.241 0.577- 9 1.49 10 1.50 3 1.64 1 1.64
6 0.589 0.339 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.255 0.511 0.722- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.545 0.646 0.368- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.114 0.656- 5 1.49
10 0.211 0.245 0.485- 5 1.50
11 0.654 0.265 0.320- 6 1.48
12 0.684 0.368 0.541- 6 1.49
13 0.109 0.493 0.741- 7 1.49
14 0.325 0.557 0.844- 7 1.48
15 0.411 0.701 0.333- 8 1.49
16 0.647 0.686 0.267- 8 1.49
17 0.586 0.700 0.502- 8 1.50
18 0.341 0.690 0.604- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465796230 0.245801730 0.486271790
0.531237490 0.481579830 0.372145540
0.323250780 0.366660080 0.682540300
0.271635410 0.622940550 0.600830860
0.328794160 0.240706510 0.577175090
0.588560900 0.339235080 0.430244050
0.254915740 0.511151760 0.722136780
0.544997430 0.645576160 0.367958750
0.333059820 0.113887610 0.655568980
0.210841090 0.244736960 0.485081230
0.654106450 0.265060150 0.319603180
0.683964620 0.368210850 0.540940600
0.108594420 0.492698350 0.741144890
0.325355230 0.556744660 0.844443900
0.411486630 0.701216540 0.332591250
0.646827090 0.686183730 0.266842700
0.585758150 0.700024740 0.501812710
0.340904460 0.690102660 0.603725500
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)
0.46579623 0.24580173 0.48627179
0.53123749 0.48157983 0.37214554
0.32325078 0.36666008 0.68254030
0.27163541 0.62294055 0.60083086
0.32879416 0.24070651 0.57717509
0.58856090 0.33923508 0.43024405
0.25491574 0.51115176 0.72213678
0.54499743 0.64557616 0.36795875
0.33305982 0.11388761 0.65556898
0.21084109 0.24473696 0.48508123
0.65410645 0.26506015 0.31960318
0.68396462 0.36821085 0.54094060
0.10859442 0.49269835 0.74114489
0.32535523 0.55674466 0.84444390
0.41148663 0.70121654 0.33259125
0.64682709 0.68618373 0.26684270
0.58575815 0.70002474 0.50181271
0.34090446 0.69010266 0.60372550
position of ions in cartesian coordinates (Angst):
4.65796230 2.45801730 4.86271790
5.31237490 4.81579830 3.72145540
3.23250780 3.66660080 6.82540300
2.71635410 6.22940550 6.00830860
3.28794160 2.40706510 5.77175090
5.88560900 3.39235080 4.30244050
2.54915740 5.11151760 7.22136780
5.44997430 6.45576160 3.67958750
3.33059820 1.13887610 6.55568980
2.10841090 2.44736960 4.85081230
6.54106450 2.65060150 3.19603180
6.83964620 3.68210850 5.40940600
1.08594420 4.92698350 7.41144890
3.25355230 5.56744660 8.44443900
4.11486630 7.01216540 3.32591250
6.46827090 6.86183730 2.66842700
5.85758150 7.00024740 5.01812710
3.40904460 6.90102660 6.03725500
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3637848E+03 (-0.1432718E+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 = 871.31773752
-Hartree energ DENC = -2666.26211383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82797998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00100323
eigenvalues EBANDS = -273.82262655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.78479187 eV
energy without entropy = 363.78579510 energy(sigma->0) = 363.78512628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3609495E+03 (-0.3476021E+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 = 871.31773752
-Hartree energ DENC = -2666.26211383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82797998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00721184
eigenvalues EBANDS = -634.78035076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.83528274 eV
energy without entropy = 2.82807089 energy(sigma->0) = 2.83287879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9838086E+02 (-0.9804582E+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 = 871.31773752
-Hartree energ DENC = -2666.26211383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82797998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01955479
eigenvalues EBANDS = -733.17355582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54557938 eV
energy without entropy = -95.56513417 energy(sigma->0) = -95.55209764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4651989E+01 (-0.4640509E+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 = 871.31773752
-Hartree energ DENC = -2666.26211383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82797998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02496022
eigenvalues EBANDS = -737.83095074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19756886 eV
energy without entropy = -100.22252908 energy(sigma->0) = -100.20588893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9095946E-01 (-0.9092733E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6723769 magnetization
Broyden mixing:
rms(total) = 0.22173E+01 rms(broyden)= 0.22163E+01
rms(prec ) = 0.27288E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2666.26211383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82797998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02452136
eigenvalues EBANDS = -737.92147134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28852832 eV
energy without entropy = -100.31304968 energy(sigma->0) = -100.29670210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8620134E+01 (-0.3103136E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1093222 magnetization
Broyden mixing:
rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2769.29015917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58792954
PAW double counting = 3097.54791406 -3035.95986830
entropy T*S EENTRO = 0.02149662
eigenvalues EBANDS = -631.52859527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66839382 eV
energy without entropy = -91.68989044 energy(sigma->0) = -91.67555936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8090182E+00 (-0.1846396E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0216015 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.59064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
1.1454 1.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2795.41940864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66925202
PAW double counting = 4712.75086749 -4651.27210282
entropy T*S EENTRO = 0.01997114
eigenvalues EBANDS = -606.56084349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85937559 eV
energy without entropy = -90.87934673 energy(sigma->0) = -90.86603264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3816023E+00 (-0.5567381E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0453261 magnetization
Broyden mixing:
rms(total) = 0.16899E+00 rms(broyden)= 0.16898E+00
rms(prec ) = 0.23047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2023 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2810.25088741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89501986
PAW double counting = 5415.45684300 -5353.97818841
entropy T*S EENTRO = 0.01891453
eigenvalues EBANDS = -592.57236357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47777329 eV
energy without entropy = -90.49668782 energy(sigma->0) = -90.48407813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8764043E-01 (-0.1379836E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0485728 magnetization
Broyden mixing:
rms(total) = 0.43243E-01 rms(broyden)= 0.43220E-01
rms(prec ) = 0.86256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.3806 1.1067 1.1067 1.5083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2826.40307031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93431025
PAW double counting = 5724.00547723 -5662.58372081
entropy T*S EENTRO = 0.01849244
eigenvalues EBANDS = -577.31451037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39013286 eV
energy without entropy = -90.40862530 energy(sigma->0) = -90.39629701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5878783E-02 (-0.5069611E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0373493 magnetization
Broyden mixing:
rms(total) = 0.33107E-01 rms(broyden)= 0.33093E-01
rms(prec ) = 0.55236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.2522 2.2522 0.9058 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2835.39987282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31200166
PAW double counting = 5759.74389839 -5698.33705417
entropy T*S EENTRO = 0.01803930
eigenvalues EBANDS = -568.67415515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38425408 eV
energy without entropy = -90.40229338 energy(sigma->0) = -90.39026718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3394642E-02 (-0.7485412E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0394841 magnetization
Broyden mixing:
rms(total) = 0.14906E-01 rms(broyden)= 0.14905E-01
rms(prec ) = 0.33818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.6731 1.9009 1.0757 1.1160 1.2401 1.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2836.13189005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25301044
PAW double counting = 5707.92189208 -5646.48283240
entropy T*S EENTRO = 0.01802426
eigenvalues EBANDS = -567.91874177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38764872 eV
energy without entropy = -90.40567298 energy(sigma->0) = -90.39365681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3384857E-02 (-0.8370138E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0444576 magnetization
Broyden mixing:
rms(total) = 0.13952E-01 rms(broyden)= 0.13940E-01
rms(prec ) = 0.24516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.6311 2.6311 0.9611 1.1356 1.1356 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2838.56551804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32221753
PAW double counting = 5705.02576424 -5643.57178367
entropy T*S EENTRO = 0.01790705
eigenvalues EBANDS = -565.57250940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39103358 eV
energy without entropy = -90.40894062 energy(sigma->0) = -90.39700259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) :-0.2593527E-02 (-0.1919959E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0430787 magnetization
Broyden mixing:
rms(total) = 0.84028E-02 rms(broyden)= 0.84013E-02
rms(prec ) = 0.15610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6343
3.2556 2.5716 2.0109 0.9263 1.0861 1.0861 1.0690 1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2839.47278217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30715688
PAW double counting = 5684.41359198 -5622.95687582
entropy T*S EENTRO = 0.01783180
eigenvalues EBANDS = -564.65543849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39362711 eV
energy without entropy = -90.41145890 energy(sigma->0) = -90.39957104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3047310E-02 (-0.1414624E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0415395 magnetization
Broyden mixing:
rms(total) = 0.65015E-02 rms(broyden)= 0.64984E-02
rms(prec ) = 0.10046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6982
4.3073 2.4089 2.4089 1.1338 1.1338 1.0568 0.8927 0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2840.96620441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34609115
PAW double counting = 5696.07913324 -5634.62344442
entropy T*S EENTRO = 0.01771861
eigenvalues EBANDS = -563.20285730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39667442 eV
energy without entropy = -90.41439302 energy(sigma->0) = -90.40258062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2161340E-02 (-0.4121101E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0404197 magnetization
Broyden mixing:
rms(total) = 0.51746E-02 rms(broyden)= 0.51734E-02
rms(prec ) = 0.74732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7574
5.0383 2.6501 2.3835 1.0511 1.0511 1.3826 1.0586 1.0586 0.9502 0.9502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.55976841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36285372
PAW double counting = 5701.68969822 -5640.23699331
entropy T*S EENTRO = 0.01769618
eigenvalues EBANDS = -562.62521087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39883576 eV
energy without entropy = -90.41653194 energy(sigma->0) = -90.40473448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1453542E-02 (-0.8312820E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0425072 magnetization
Broyden mixing:
rms(total) = 0.32692E-02 rms(broyden)= 0.32642E-02
rms(prec ) = 0.46751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8649
5.9448 2.9195 2.6276 1.7846 1.0164 1.0164 1.1331 1.1331 1.1120 0.9390
0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.47487523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34662360
PAW double counting = 5695.38441850 -5633.92680958
entropy T*S EENTRO = 0.01771943
eigenvalues EBANDS = -562.70025473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40028930 eV
energy without entropy = -90.41800873 energy(sigma->0) = -90.40619578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8712609E-03 (-0.1424607E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0425409 magnetization
Broyden mixing:
rms(total) = 0.26683E-02 rms(broyden)= 0.26680E-02
rms(prec ) = 0.33587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
6.4317 3.0464 2.4499 2.1452 1.0208 1.0208 1.1392 1.1392 1.0206 0.9033
0.9781 0.9781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.53639157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34580240
PAW double counting = 5697.12725839 -5635.67007311
entropy T*S EENTRO = 0.01771563
eigenvalues EBANDS = -562.63836101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40116056 eV
energy without entropy = -90.41887619 energy(sigma->0) = -90.40706577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2440170E-03 (-0.6917680E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0423288 magnetization
Broyden mixing:
rms(total) = 0.11726E-02 rms(broyden)= 0.11717E-02
rms(prec ) = 0.15594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9213
6.7595 3.2238 2.4845 2.4845 1.6618 1.0479 1.0479 1.1930 1.1930 1.0551
1.0551 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.48968534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34247402
PAW double counting = 5697.20263323 -5635.74510982
entropy T*S EENTRO = 0.01770219
eigenvalues EBANDS = -562.68230757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40140458 eV
energy without entropy = -90.41910677 energy(sigma->0) = -90.40730531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2021057E-03 (-0.5431683E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0417913 magnetization
Broyden mixing:
rms(total) = 0.78847E-03 rms(broyden)= 0.78747E-03
rms(prec ) = 0.10089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
7.2474 4.0379 2.6455 2.2936 1.6461 1.0377 1.0377 1.1451 1.1451 1.0948
1.0948 0.9396 0.8447 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.51764927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34481702
PAW double counting = 5699.48520376 -5638.02838057
entropy T*S EENTRO = 0.01768040
eigenvalues EBANDS = -562.65616673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40160668 eV
energy without entropy = -90.41928708 energy(sigma->0) = -90.40750015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1645588E-04 (-0.5764678E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0418207 magnetization
Broyden mixing:
rms(total) = 0.67083E-03 rms(broyden)= 0.67072E-03
rms(prec ) = 0.81919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
7.4210 4.0366 2.6177 2.1831 1.8680 1.0929 1.0929 1.0746 1.0746 1.1173
1.1173 0.9441 0.9037 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.51492122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34451934
PAW double counting = 5699.33237502 -5637.87551133
entropy T*S EENTRO = 0.01768952
eigenvalues EBANDS = -562.65866318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40162314 eV
energy without entropy = -90.41931266 energy(sigma->0) = -90.40751964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2495125E-04 (-0.7270148E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0418352 magnetization
Broyden mixing:
rms(total) = 0.66678E-03 rms(broyden)= 0.66665E-03
rms(prec ) = 0.83776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
7.6342 4.2841 2.5616 2.5616 2.1626 1.5059 1.0440 1.0440 1.0256 1.0256
1.0899 1.0899 0.9751 0.9751 0.8773 0.8773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.51836456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34503711
PAW double counting = 5698.94140529 -5637.48475197
entropy T*S EENTRO = 0.01769871
eigenvalues EBANDS = -562.65556138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40164809 eV
energy without entropy = -90.41934680 energy(sigma->0) = -90.40754766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2747293E-04 (-0.4840551E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0418689 magnetization
Broyden mixing:
rms(total) = 0.32283E-03 rms(broyden)= 0.32275E-03
rms(prec ) = 0.41086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
7.7841 4.6504 2.8259 2.7495 2.1938 1.7328 1.0447 1.0447 1.0484 1.0484
1.1086 1.1086 0.9791 0.9791 0.8964 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.50238490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34429020
PAW double counting = 5697.99739780 -5636.54061813
entropy T*S EENTRO = 0.01769952
eigenvalues EBANDS = -562.67094876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40167556 eV
energy without entropy = -90.41937508 energy(sigma->0) = -90.40757540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4514988E-05 (-0.7206338E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0418689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.31773752
-Hartree energ DENC = -2841.49074950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34360770
PAW double counting = 5697.76269045 -5636.30567380
entropy T*S EENTRO = 0.01769534
eigenvalues EBANDS = -562.68213898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40168008 eV
energy without entropy = -90.41937542 energy(sigma->0) = -90.40757852
--------------------------------------------------------------------------------------------------------
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 -79.6704 2 -79.6730 3 -79.6566 4 -79.6231 5 -93.1274
6 -93.0902 7 -93.0043 8 -92.7976 9 -39.6470 10 -39.6073
11 -39.6391 12 -39.6140 13 -39.6292 14 -39.6579 15 -39.7039
16 -39.7500 17 -39.8002 18 -44.0331
E-fermi : -5.7751 XC(G=0): -2.6623 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1948 2.00000
2 -23.9899 2.00000
3 -23.6590 2.00000
4 -23.3343 2.00000
5 -14.0598 2.00000
6 -13.3944 2.00000
7 -12.6241 2.00000
8 -11.5900 2.00000
9 -10.5403 2.00000
10 -9.7682 2.00000
11 -9.4348 2.00000
12 -9.3124 2.00000
13 -8.9781 2.00000
14 -8.5893 2.00000
15 -8.4787 2.00000
16 -8.1810 2.00000
17 -7.8879 2.00000
18 -7.6253 2.00000
19 -7.1028 2.00000
20 -6.8466 2.00000
21 -6.7021 2.00000
22 -6.5204 2.00000
23 -6.4249 2.00004
24 -6.1562 2.02146
25 -5.9338 1.97666
26 -0.0229 0.00000
27 0.0803 0.00000
28 0.5463 0.00000
29 0.6129 0.00000
30 0.7050 0.00000
31 1.1255 0.00000
32 1.4009 0.00000
33 1.5249 0.00000
34 1.5649 0.00000
35 1.7227 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9903 2.00000
3 -23.6594 2.00000
4 -23.3349 2.00000
5 -14.0600 2.00000
6 -13.3948 2.00000
7 -12.6246 2.00000
8 -11.5903 2.00000
9 -10.5398 2.00000
10 -9.7683 2.00000
11 -9.4374 2.00000
12 -9.3127 2.00000
13 -8.9779 2.00000
14 -8.5899 2.00000
15 -8.4785 2.00000
16 -8.1808 2.00000
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19 -7.1057 2.00000
20 -6.8477 2.00000
21 -6.7031 2.00000
22 -6.5208 2.00000
23 -6.4273 2.00004
24 -6.1504 2.02337
25 -5.9395 1.99084
26 0.0699 0.00000
27 0.1129 0.00000
28 0.5337 0.00000
29 0.6564 0.00000
30 0.7487 0.00000
31 0.8971 0.00000
32 1.2776 0.00000
33 1.4435 0.00000
34 1.6627 0.00000
35 1.7290 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1954 2.00000
2 -23.9903 2.00000
3 -23.6595 2.00000
4 -23.3349 2.00000
5 -14.0595 2.00000
6 -13.3945 2.00000
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8 -11.5906 2.00000
9 -10.5374 2.00000
10 -9.7683 2.00000
11 -9.4355 2.00000
12 -9.3157 2.00000
13 -8.9780 2.00000
14 -8.5890 2.00000
15 -8.4810 2.00000
16 -8.1830 2.00000
17 -7.8903 2.00000
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19 -7.1029 2.00000
20 -6.8468 2.00000
21 -6.7013 2.00000
22 -6.5259 2.00000
23 -6.4231 2.00005
24 -6.1566 2.02134
25 -5.9294 1.96458
26 -0.0014 0.00000
27 0.1035 0.00000
28 0.5069 0.00000
29 0.6243 0.00000
30 0.9195 0.00000
31 1.0019 0.00000
32 1.0714 0.00000
33 1.4944 0.00000
34 1.6020 0.00000
35 1.6515 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9904 2.00000
3 -23.6593 2.00000
4 -23.3348 2.00000
5 -14.0601 2.00000
6 -13.3945 2.00000
7 -12.6246 2.00000
8 -11.5906 2.00000
9 -10.5402 2.00000
10 -9.7689 2.00000
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12 -9.3132 2.00000
13 -8.9779 2.00000
14 -8.5891 2.00000
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20 -6.8448 2.00000
21 -6.7027 2.00000
22 -6.5210 2.00000
23 -6.4269 2.00004
24 -6.1569 2.02123
25 -5.9349 1.97949
26 0.0572 0.00000
27 0.1213 0.00000
28 0.5033 0.00000
29 0.6373 0.00000
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31 1.0239 0.00000
32 1.2043 0.00000
33 1.4635 0.00000
34 1.6241 0.00000
35 1.6462 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9903 2.00000
3 -23.6595 2.00000
4 -23.3348 2.00000
5 -14.0595 2.00000
6 -13.3945 2.00000
7 -12.6262 2.00000
8 -11.5904 2.00000
9 -10.5367 2.00000
10 -9.7680 2.00000
11 -9.4376 2.00000
12 -9.3154 2.00000
13 -8.9772 2.00000
14 -8.5890 2.00000
15 -8.4805 2.00000
16 -8.1824 2.00000
17 -7.8907 2.00000
18 -7.6240 2.00000
19 -7.1049 2.00000
20 -6.8473 2.00000
21 -6.7012 2.00000
22 -6.5258 2.00000
23 -6.4248 2.00004
24 -6.1499 2.02351
25 -5.9342 1.97762
26 0.0687 0.00000
27 0.1242 0.00000
28 0.5622 0.00000
29 0.6780 0.00000
30 0.8123 0.00000
31 1.0096 0.00000
32 1.1712 0.00000
33 1.3012 0.00000
34 1.4946 0.00000
35 1.6330 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9903 2.00000
3 -23.6593 2.00000
4 -23.3349 2.00000
5 -14.0596 2.00000
6 -13.3943 2.00000
7 -12.6263 2.00000
8 -11.5907 2.00000
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12 -9.3160 2.00000
13 -8.9771 2.00000
14 -8.5884 2.00000
15 -8.4810 2.00000
16 -8.1832 2.00000
17 -7.8908 2.00000
18 -7.6242 2.00000
19 -7.1040 2.00000
20 -6.8445 2.00000
21 -6.7007 2.00000
22 -6.5261 2.00000
23 -6.4247 2.00004
24 -6.1568 2.02127
25 -5.9294 1.96473
26 0.0463 0.00000
27 0.1442 0.00000
28 0.5203 0.00000
29 0.6652 0.00000
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31 1.0257 0.00000
32 1.1526 0.00000
33 1.3236 0.00000
34 1.5179 0.00000
35 1.6602 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1953 2.00000
2 -23.9903 2.00000
3 -23.6593 2.00000
4 -23.3350 2.00000
5 -14.0601 2.00000
6 -13.3946 2.00000
7 -12.6247 2.00000
8 -11.5905 2.00000
9 -10.5394 2.00000
10 -9.7685 2.00000
11 -9.4377 2.00000
12 -9.3129 2.00000
13 -8.9771 2.00000
14 -8.5889 2.00000
15 -8.4785 2.00000
16 -8.1813 2.00000
17 -7.8891 2.00000
18 -7.6262 2.00000
19 -7.1070 2.00000
20 -6.8454 2.00000
21 -6.7027 2.00000
22 -6.5213 2.00000
23 -6.4285 2.00004
24 -6.1504 2.02337
25 -5.9393 1.99048
26 0.0861 0.00000
27 0.1827 0.00000
28 0.5797 0.00000
29 0.6469 0.00000
30 0.7928 0.00000
31 0.9707 0.00000
32 1.2280 0.00000
33 1.3162 0.00000
34 1.4484 0.00000
35 1.6514 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1949 2.00000
2 -23.9900 2.00000
3 -23.6590 2.00000
4 -23.3345 2.00000
5 -14.0594 2.00000
6 -13.3942 2.00000
7 -12.6261 2.00000
8 -11.5902 2.00000
9 -10.5359 2.00000
10 -9.7681 2.00000
11 -9.4377 2.00000
12 -9.3154 2.00000
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14 -8.5878 2.00000
15 -8.4801 2.00000
16 -8.1823 2.00000
17 -7.8907 2.00000
18 -7.6234 2.00000
19 -7.1056 2.00000
20 -6.8445 2.00000
21 -6.7001 2.00000
22 -6.5260 2.00000
23 -6.4256 2.00004
24 -6.1494 2.02370
25 -5.9336 1.97602
26 0.1166 0.00000
27 0.1560 0.00000
28 0.5493 0.00000
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30 0.9096 0.00000
31 1.0989 0.00000
32 1.1554 0.00000
33 1.2998 0.00000
34 1.4223 0.00000
35 1.5944 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
13.677 -16.758 -0.043 -0.016 0.006 0.053 0.021 -0.008
-16.758 20.563 0.054 0.021 -0.008 -0.068 -0.026 0.010
-0.043 0.054 -10.248 0.019 -0.041 12.659 -0.026 0.055
-0.016 0.021 0.019 -10.254 0.066 -0.026 12.667 -0.088
0.006 -0.008 -0.041 0.066 -10.332 0.055 -0.088 12.771
0.053 -0.068 12.659 -0.026 0.055 -15.556 0.035 -0.074
0.021 -0.026 -0.026 12.667 -0.088 0.035 -15.567 0.118
-0.008 0.010 0.055 -0.088 12.771 -0.074 0.118 -15.707
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.147 0.056 -0.021 0.059 0.023 -0.009
0.573 0.139 0.138 0.053 -0.020 0.027 0.010 -0.004
0.147 0.138 2.276 -0.039 0.082 0.285 -0.026 0.057
0.056 0.053 -0.039 2.299 -0.130 -0.026 0.295 -0.090
-0.021 -0.020 0.082 -0.130 2.442 0.057 -0.090 0.399
0.059 0.027 0.285 -0.026 0.057 0.040 -0.008 0.016
0.023 0.010 -0.026 0.295 -0.090 -0.008 0.044 -0.025
-0.009 -0.004 0.057 -0.090 0.399 0.016 -0.025 0.073
------------------------ 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 -32.91696 979.23365 -75.00106 -22.47051 -112.91314 -594.33735
Hartree 721.65595 1393.14565 726.71620 -47.35947 -68.42391 -431.16026
E(xc) -204.19611 -203.38121 -204.35683 0.15796 -0.10243 -0.28031
Local -1270.49454 -2921.56648 -1246.39873 81.66892 177.27799 1014.54759
n-local 16.93292 16.54997 15.70532 0.40557 -0.21260 -0.38082
augment 7.34275 6.23239 8.20269 -0.78307 0.20357 0.38648
Kinetic 750.85089 719.01486 764.45089 -11.67435 4.35085 11.27289
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2920498 -3.2381273 -3.1484643 -0.0549441 0.1803236 0.0482226
in kB -5.2744476 -5.1880541 -5.0443981 -0.0880302 0.2889104 0.0772611
external PRESSURE = -5.1689666 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
-----------------------------------------------------------------------------------------------
-.418E+02 0.177E+03 0.531E+02 0.443E+02 -.194E+03 -.598E+02 -.256E+01 0.174E+02 0.676E+01 -.183E-03 -.246E-03 0.497E-03
-.241E+02 -.400E+02 0.130E+03 0.988E+01 0.354E+02 -.140E+03 0.143E+02 0.456E+01 0.108E+02 0.120E-02 0.431E-03 0.512E-03
0.160E+02 0.601E+02 -.152E+03 -.379E+01 -.633E+02 0.166E+03 -.123E+02 0.316E+01 -.134E+02 -.295E-03 -.379E-03 0.677E-04
0.104E+03 -.141E+03 0.478E+02 -.131E+03 0.135E+03 -.726E+02 0.266E+02 0.609E+01 0.248E+02 -.518E-03 0.456E-03 0.219E-03
0.105E+03 0.139E+03 -.470E+01 -.108E+03 -.141E+03 0.440E+01 0.267E+01 0.228E+01 0.220E+00 -.695E-03 -.432E-03 0.449E-03
-.160E+03 0.605E+02 0.307E+02 0.164E+03 -.610E+02 -.305E+02 -.394E+01 0.529E+00 -.151E+00 0.129E-02 -.124E-02 0.564E-03
0.885E+02 -.440E+02 -.141E+03 -.897E+02 0.458E+02 0.144E+03 0.135E+01 -.161E+01 -.308E+01 -.208E-03 0.578E-03 -.174E-03
-.427E+02 -.143E+03 0.471E+02 0.426E+02 0.147E+03 -.474E+02 -.116E-01 -.327E+01 0.335E+00 0.184E-03 0.202E-02 0.802E-05
0.737E+01 0.437E+02 -.246E+02 -.728E+01 -.463E+02 0.262E+02 -.954E-01 0.268E+01 -.166E+01 -.664E-04 -.459E-04 0.239E-04
0.441E+02 0.153E+02 0.270E+02 -.465E+02 -.152E+02 -.288E+02 0.245E+01 -.781E-01 0.193E+01 -.246E-04 -.510E-04 0.102E-03
-.316E+02 0.266E+02 0.353E+02 0.330E+02 -.282E+02 -.377E+02 -.142E+01 0.160E+01 0.239E+01 0.865E-04 -.975E-04 -.353E-05
-.440E+02 -.953E-01 -.282E+02 0.460E+02 0.681E+00 0.306E+02 -.202E+01 -.604E+00 -.234E+01 0.825E-04 -.383E-04 0.500E-04
0.485E+02 0.166E+00 -.189E+02 -.516E+02 -.560E+00 0.193E+02 0.314E+01 0.374E+00 -.409E+00 0.471E-05 0.169E-04 0.989E-05
-.106E+02 -.178E+02 -.460E+02 0.121E+02 0.188E+02 0.487E+02 -.152E+01 -.957E+00 -.263E+01 -.314E-04 0.461E-04 0.201E-05
0.258E+02 -.280E+02 0.226E+02 -.286E+02 0.292E+02 -.234E+02 0.284E+01 -.114E+01 0.743E+00 0.536E-04 0.106E-03 0.239E-04
-.286E+02 -.215E+02 0.292E+02 0.308E+02 0.223E+02 -.313E+02 -.212E+01 -.851E+00 0.211E+01 -.239E-04 0.941E-04 0.130E-04
-.224E+02 -.286E+02 -.244E+02 0.232E+02 0.296E+02 0.270E+02 -.859E+00 -.111E+01 -.267E+01 -.226E-04 0.873E-04 -.121E-04
-.543E+02 -.811E+02 -.582E+01 0.604E+02 0.872E+02 0.594E+01 -.596E+01 -.600E+01 -.389E-01 -.344E-03 -.223E-03 0.241E-04
-----------------------------------------------------------------------------------------------
-.205E+02 -.231E+02 -.238E+02 -.782E-13 0.711E-13 0.462E-13 0.205E+02 0.231E+02 0.238E+02 0.490E-03 0.108E-02 0.238E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65796 2.45802 4.86272 -0.017919 0.063511 0.017200
5.31237 4.81580 3.72146 0.052818 -0.034156 -0.011725
3.23251 3.66660 6.82540 -0.038163 -0.044891 -0.069999
2.71635 6.22941 6.00831 -0.289207 -0.217775 0.048121
3.28794 2.40707 5.77175 -0.002198 -0.042374 -0.083276
5.88561 3.39235 4.30244 -0.009091 0.000631 0.028000
2.54916 5.11152 7.22137 0.091019 0.123550 -0.147309
5.44997 6.45576 3.67959 -0.093158 0.030410 0.009222
3.33060 1.13888 6.55569 -0.012292 0.080207 -0.029746
2.10841 2.44737 4.85081 0.081669 0.005682 0.091086
6.54106 2.65060 3.19603 -0.020593 -0.030714 -0.012813
6.83965 3.68211 5.40941 0.015621 -0.018421 0.042348
1.08594 4.92698 7.41145 0.032868 -0.019468 -0.014964
3.25355 5.56745 8.44444 -0.008344 0.054210 0.111730
4.11487 7.01217 3.32591 0.026043 0.044612 -0.038981
6.46827 6.86184 2.66843 0.005425 0.003155 0.002442
5.85758 7.00025 5.01813 -0.008421 -0.061030 -0.026791
3.40904 6.90103 6.03726 0.193923 0.062861 0.085454
-----------------------------------------------------------------------------------
total drift: -0.005099 -0.000355 0.008358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4016800758 eV
energy without entropy= -90.4193754176 energy(sigma->0) = -90.40757852
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.214
2 1.234 2.975 0.005 4.214
3 1.236 2.973 0.005 4.214
4 1.242 2.951 0.010 4.204
5 0.670 0.952 0.304 1.926
6 0.670 0.959 0.309 1.938
7 0.674 0.959 0.298 1.931
8 0.686 0.978 0.204 1.869
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.684
User time (sec): 160.840
System time (sec): 0.844
Elapsed time (sec): 161.825
Maximum memory used (kb): 892424.
Average memory used (kb): N/A
Minor page faults: 173417
Major page faults: 0
Voluntary context switches: 3795