./iterations/neb0_image05_iter55_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:02:22
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 0.469 0.223 0.482- 5 1.64 6 1.66
2 0.526 0.476 0.411- 6 1.63 8 1.68
3 0.333 0.364 0.668- 7 1.63 5 1.66
4 0.349 0.603 0.557- 18 1.06 7 1.68 8 2.03
5 0.332 0.230 0.571- 9 1.49 10 1.50 1 1.64 3 1.66
6 0.590 0.329 0.442- 11 1.48 12 1.49 2 1.63 1 1.66
7 0.287 0.519 0.689- 13 1.49 14 1.49 3 1.63 4 1.68
8 0.503 0.641 0.431- 16 1.46 17 1.48 15 1.63 2 1.68 4 2.03
9 0.330 0.115 0.665- 5 1.49
10 0.212 0.233 0.480- 5 1.50
11 0.655 0.267 0.323- 6 1.48
12 0.690 0.339 0.553- 6 1.49
13 0.138 0.535 0.689- 7 1.49
14 0.344 0.569 0.817- 7 1.49
15 0.393 0.761 0.422- 8 1.63
16 0.531 0.682 0.293- 8 1.46
17 0.597 0.693 0.533- 8 1.48
18 0.329 0.693 0.506- 4 1.06
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)
0.469397300 0.222909030 0.481637550
0.526013860 0.475606920 0.410805120
0.332954400 0.364176870 0.667595830
0.348867540 0.602920730 0.557147180
0.332260240 0.229874440 0.570792920
0.590499550 0.329349940 0.441897730
0.286900910 0.519371700 0.688510640
0.503478000 0.640629240 0.430982720
0.330259200 0.114834670 0.665274820
0.212291210 0.232780220 0.480105410
0.654627270 0.267406770 0.323264000
0.689511260 0.339259260 0.553200480
0.138386450 0.535006300 0.688682530
0.344133560 0.569055680 0.817305840
0.393480070 0.760755180 0.421820100
0.530512670 0.681934180 0.293254380
0.597220290 0.693456470 0.532694720
0.329292340 0.693190360 0.506086010
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)
0.46939730 0.22290903 0.48163755
0.52601386 0.47560692 0.41080512
0.33295440 0.36417687 0.66759583
0.34886754 0.60292073 0.55714718
0.33226024 0.22987444 0.57079292
0.59049955 0.32934994 0.44189773
0.28690091 0.51937170 0.68851064
0.50347800 0.64062924 0.43098272
0.33025920 0.11483467 0.66527482
0.21229121 0.23278022 0.48010541
0.65462727 0.26740677 0.32326400
0.68951126 0.33925926 0.55320048
0.13838645 0.53500630 0.68868253
0.34413356 0.56905568 0.81730584
0.39348007 0.76075518 0.42182010
0.53051267 0.68193418 0.29325438
0.59722029 0.69345647 0.53269472
0.32929234 0.69319036 0.50608601
position of ions in cartesian coordinates (Angst):
4.69397300 2.22909030 4.81637550
5.26013860 4.75606920 4.10805120
3.32954400 3.64176870 6.67595830
3.48867540 6.02920730 5.57147180
3.32260240 2.29874440 5.70792920
5.90499550 3.29349940 4.41897730
2.86900910 5.19371700 6.88510640
5.03478000 6.40629240 4.30982720
3.30259200 1.14834670 6.65274820
2.12291210 2.32780220 4.80105410
6.54627270 2.67406770 3.23264000
6.89511260 3.39259260 5.53200480
1.38386450 5.35006300 6.88682530
3.44133560 5.69055680 8.17305840
3.93480070 7.60755180 4.21820100
5.30512670 6.81934180 2.93254380
5.97220290 6.93456470 5.32694720
3.29292340 6.93190360 5.06086010
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4054 (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) : 0.3731570E+03 (-0.1430981E+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 = 1138.63435133
-Hartree energ DENC = -2931.21995726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68614855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01073292
eigenvalues EBANDS = -267.67912918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.15696435 eV
energy without entropy = 373.14623143 energy(sigma->0) = 373.15338671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3690218E+03 (-0.3570014E+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 = 1138.63435133
-Hartree energ DENC = -2931.21995726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68614855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00515762
eigenvalues EBANDS = -636.69532388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.13519435 eV
energy without entropy = 4.13003673 energy(sigma->0) = 4.13347515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9786750E+02 (-0.9752000E+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 = 1138.63435133
-Hartree energ DENC = -2931.21995726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68614855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01182449
eigenvalues EBANDS = -734.56949525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.73231015 eV
energy without entropy = -93.74413464 energy(sigma->0) = -93.73625165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4722887E+01 (-0.4709019E+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 = 1138.63435133
-Hartree energ DENC = -2931.21995726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68614855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159908
eigenvalues EBANDS = -739.29215706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.45519737 eV
energy without entropy = -98.46679645 energy(sigma->0) = -98.45906373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1012217E+00 (-0.1011832E+00)
number of electron 49.9999987 magnetization
augmentation part 2.6624559 magnetization
Broyden mixing:
rms(total) = 0.21856E+01 rms(broyden)= 0.21847E+01
rms(prec ) = 0.26834E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -2931.21995726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68614855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159880
eigenvalues EBANDS = -739.39337851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.55641910 eV
energy without entropy = -98.56801790 energy(sigma->0) = -98.56028537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8236936E+01 (-0.2877851E+01)
number of electron 49.9999991 magnetization
augmentation part 2.1116606 magnetization
Broyden mixing:
rms(total) = 0.11251E+01 rms(broyden)= 0.11248E+01
rms(prec ) = 0.12615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3030.28470297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.17405390
PAW double counting = 3069.39755888 -3007.72807749
entropy T*S EENTRO = 0.01173399
eigenvalues EBANDS = -637.15955199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31948317 eV
energy without entropy = -90.33121716 energy(sigma->0) = -90.32339450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8445480E+00 (-0.1757299E+00)
number of electron 49.9999991 magnetization
augmentation part 2.0255769 magnetization
Broyden mixing:
rms(total) = 0.46590E+00 rms(broyden)= 0.46583E+00
rms(prec ) = 0.57285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.1284 1.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3055.97922037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22189225
PAW double counting = 4628.28906617 -4566.72532446
entropy T*S EENTRO = 0.01162933
eigenvalues EBANDS = -612.56248059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47493514 eV
energy without entropy = -89.48656447 energy(sigma->0) = -89.47881158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3777683E+00 (-0.6005705E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0475552 magnetization
Broyden mixing:
rms(total) = 0.15690E+00 rms(broyden)= 0.15689E+00
rms(prec ) = 0.22003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
2.1674 1.0980 1.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3071.06583171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43795789
PAW double counting = 5311.17610039 -5249.60915418
entropy T*S EENTRO = 0.01161604
eigenvalues EBANDS = -598.31735782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09716687 eV
energy without entropy = -89.10878291 energy(sigma->0) = -89.10103889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8546590E-01 (-0.1266322E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0494282 magnetization
Broyden mixing:
rms(total) = 0.43366E-01 rms(broyden)= 0.43345E-01
rms(prec ) = 0.89916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
2.3478 1.1066 1.1066 1.3576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3086.73284094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39718990
PAW double counting = 5587.59481648 -5526.07772292
entropy T*S EENTRO = 0.01161763
eigenvalues EBANDS = -583.47426367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01170097 eV
energy without entropy = -89.02331860 energy(sigma->0) = -89.01557352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1073172E-01 (-0.3990042E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0389987 magnetization
Broyden mixing:
rms(total) = 0.31050E-01 rms(broyden)= 0.31037E-01
rms(prec ) = 0.58068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
2.3808 2.3808 0.9218 1.1241 1.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3095.31970059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74632023
PAW double counting = 5625.80673934 -5564.30250587
entropy T*S EENTRO = 0.01161889
eigenvalues EBANDS = -575.21294379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00096925 eV
energy without entropy = -89.01258815 energy(sigma->0) = -89.00484222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2358570E-02 (-0.8894956E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0434847 magnetization
Broyden mixing:
rms(total) = 0.12157E-01 rms(broyden)= 0.12153E-01
rms(prec ) = 0.31930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
2.7036 2.1884 0.9794 1.1718 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3097.82300259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72889823
PAW double counting = 5561.45149274 -5499.90795251
entropy T*S EENTRO = 0.01161897
eigenvalues EBANDS = -572.73388519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00332782 eV
energy without entropy = -89.01494679 energy(sigma->0) = -89.00720081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2428097E-02 (-0.2470681E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0433945 magnetization
Broyden mixing:
rms(total) = 0.99634E-02 rms(broyden)= 0.99622E-02
rms(prec ) = 0.22020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6293
2.9221 2.6569 0.9491 1.3954 1.2450 1.1182 1.1182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3100.37246803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80817271
PAW double counting = 5566.58965423 -5505.04126316
entropy T*S EENTRO = 0.01161886
eigenvalues EBANDS = -570.27097306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.00575592 eV
energy without entropy = -89.01737478 energy(sigma->0) = -89.00962887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.5105693E-02 (-0.1375625E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0441507 magnetization
Broyden mixing:
rms(total) = 0.68377E-02 rms(broyden)= 0.68364E-02
rms(prec ) = 0.12509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
3.8080 2.3646 2.3646 0.9300 1.1052 1.1052 1.0969 1.0969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3101.89966552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80323939
PAW double counting = 5551.78467523 -5490.22610869
entropy T*S EENTRO = 0.01161846
eigenvalues EBANDS = -568.75412301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01086162 eV
energy without entropy = -89.02248008 energy(sigma->0) = -89.01473444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2831792E-02 (-0.8753125E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0424206 magnetization
Broyden mixing:
rms(total) = 0.34611E-02 rms(broyden)= 0.34588E-02
rms(prec ) = 0.69895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8357
4.9283 2.6008 2.2699 0.9083 1.1662 1.1655 1.1655 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.07416068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83920286
PAW double counting = 5564.26004931 -5502.70564568
entropy T*S EENTRO = 0.01161872
eigenvalues EBANDS = -567.61426047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01369341 eV
energy without entropy = -89.02531213 energy(sigma->0) = -89.01756632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2879671E-02 (-0.4999547E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0423655 magnetization
Broyden mixing:
rms(total) = 0.26840E-02 rms(broyden)= 0.26823E-02
rms(prec ) = 0.43533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
5.6519 2.6750 2.1978 1.7059 1.1081 1.1081 1.1113 1.1113 0.9254 0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.24575563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82817534
PAW double counting = 5561.49760739 -5499.94335717
entropy T*S EENTRO = 0.01161897
eigenvalues EBANDS = -567.43436451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01657308 eV
energy without entropy = -89.02819205 energy(sigma->0) = -89.02044607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.9878608E-03 (-0.8206756E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0426220 magnetization
Broyden mixing:
rms(total) = 0.13215E-02 rms(broyden)= 0.13212E-02
rms(prec ) = 0.25240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
6.2442 2.8899 2.2292 2.1432 1.1760 1.1760 1.1541 1.1541 1.2069 0.9352
0.9667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.23072407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82313501
PAW double counting = 5561.86191770 -5500.30712274
entropy T*S EENTRO = 0.01161885
eigenvalues EBANDS = -567.44588821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01756094 eV
energy without entropy = -89.02917979 energy(sigma->0) = -89.02143389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.9276634E-03 (-0.1473184E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0428558 magnetization
Broyden mixing:
rms(total) = 0.14386E-02 rms(broyden)= 0.14375E-02
rms(prec ) = 0.20326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9409
6.6079 3.1716 2.5736 1.7698 1.7698 1.1146 1.1146 1.1494 1.1494 0.9750
0.9750 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.21724700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81965287
PAW double counting = 5562.30151534 -5500.74636617
entropy T*S EENTRO = 0.01161874
eigenvalues EBANDS = -567.45716491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01848860 eV
energy without entropy = -89.03010734 energy(sigma->0) = -89.02236152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2547716E-03 (-0.4246155E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0427597 magnetization
Broyden mixing:
rms(total) = 0.79469E-03 rms(broyden)= 0.79406E-03
rms(prec ) = 0.11185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9282
7.0623 3.5961 2.5231 2.1688 1.3895 1.0922 1.0922 0.9206 0.9206 1.1127
1.1127 1.0381 1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.23146225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82062421
PAW double counting = 5562.36197904 -5500.80718133
entropy T*S EENTRO = 0.01161883
eigenvalues EBANDS = -567.44382440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01874337 eV
energy without entropy = -89.03036221 energy(sigma->0) = -89.02261632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9027988E-04 (-0.1460631E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0427971 magnetization
Broyden mixing:
rms(total) = 0.52530E-03 rms(broyden)= 0.52506E-03
rms(prec ) = 0.74972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9529
7.2349 3.9283 2.4434 2.4434 1.5961 1.0649 1.0649 1.2487 1.2487 1.1469
1.1469 0.9320 0.9320 0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.21157769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81915627
PAW double counting = 5561.91954662 -5500.36460771
entropy T*S EENTRO = 0.01161884
eigenvalues EBANDS = -567.46247251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01883365 eV
energy without entropy = -89.03045249 energy(sigma->0) = -89.02270660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 491
total energy-change (2. order) :-0.1089592E-03 (-0.2394622E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0427220 magnetization
Broyden mixing:
rms(total) = 0.56918E-03 rms(broyden)= 0.56872E-03
rms(prec ) = 0.74776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
7.4262 4.2168 2.6799 2.6799 1.9031 1.2449 1.1515 1.1515 1.1309 1.1309
0.9242 0.9242 0.9025 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.20952016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81942947
PAW double counting = 5561.99486196 -5500.44007447
entropy T*S EENTRO = 0.01161883
eigenvalues EBANDS = -567.46476077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01894261 eV
energy without entropy = -89.03056144 energy(sigma->0) = -89.02281556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2833878E-04 (-0.3867772E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0426821 magnetization
Broyden mixing:
rms(total) = 0.29394E-03 rms(broyden)= 0.29391E-03
rms(prec ) = 0.37762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.7458 4.5860 2.7285 2.6052 1.9882 1.4548 1.0462 1.0462 1.1824 1.1824
1.1391 1.1391 0.9292 0.9292 0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.20858473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81960911
PAW double counting = 5561.92016677 -5500.36539742
entropy T*S EENTRO = 0.01161882
eigenvalues EBANDS = -567.46588603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01897095 eV
energy without entropy = -89.03058978 energy(sigma->0) = -89.02284389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1031672E-04 (-0.5693576E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0426830 magnetization
Broyden mixing:
rms(total) = 0.23932E-03 rms(broyden)= 0.23903E-03
rms(prec ) = 0.30619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
7.8568 4.7459 2.7521 2.4176 2.0769 1.7244 0.9744 0.9744 1.1201 1.1201
1.1603 1.1603 1.0956 1.0956 0.9514 0.9230 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.20840428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81957714
PAW double counting = 5561.89763778 -5500.34280345
entropy T*S EENTRO = 0.01161882
eigenvalues EBANDS = -567.46610980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01898127 eV
energy without entropy = -89.03060009 energy(sigma->0) = -89.02285421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3591065E-05 (-0.8693519E-07)
number of electron 49.9999991 magnetization
augmentation part 2.0426830 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1138.63435133
-Hartree energ DENC = -3103.20752867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81946958
PAW double counting = 5561.84271751 -5500.28786427
entropy T*S EENTRO = 0.01161882
eigenvalues EBANDS = -567.46690036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.01898486 eV
energy without entropy = -89.03060368 energy(sigma->0) = -89.02285780
--------------------------------------------------------------------------------------------------------
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 -79.5350 2 -79.3518 3 -79.8795 4 -80.4977 5 -93.1654
6 -92.9370 7 -93.5296 8 -93.0282 9 -39.6355 10 -39.6911
11 -39.4719 12 -39.4855 13 -40.0189 14 -39.9641 15 -39.2051
16 -39.0377 17 -39.6208 18 -43.3789
E-fermi : -5.1190 XC(G=0): -2.5871 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8142 2.00000
2 -24.0506 2.00000
3 -23.6501 2.00000
4 -23.1418 2.00000
5 -14.7767 2.00000
6 -13.4182 2.00000
7 -13.1621 2.00000
8 -11.5835 2.00000
9 -10.5976 2.00000
10 -10.2319 2.00000
11 -9.5430 2.00000
12 -9.3176 2.00000
13 -9.2280 2.00000
14 -8.9160 2.00000
15 -8.3860 2.00000
16 -8.2735 2.00000
17 -8.1549 2.00000
18 -7.4533 2.00000
19 -7.2987 2.00000
20 -6.9993 2.00000
21 -6.9029 2.00000
22 -6.4324 2.00000
23 -6.2571 2.00000
24 -5.8483 2.00000
25 -5.2828 1.98941
26 -0.0730 -0.00000
27 0.0781 -0.00000
28 0.2670 0.00000
29 0.6613 0.00000
30 0.9096 0.00000
31 1.0412 0.00000
32 1.3153 0.00000
33 1.5641 0.00000
34 1.6201 0.00000
35 1.6555 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8148 2.00000
2 -24.0510 2.00000
3 -23.6506 2.00000
4 -23.1423 2.00000
5 -14.7770 2.00000
6 -13.4187 2.00000
7 -13.1623 2.00000
8 -11.5841 2.00000
9 -10.5966 2.00000
10 -10.2328 2.00000
11 -9.5435 2.00000
12 -9.3180 2.00000
13 -9.2291 2.00000
14 -8.9153 2.00000
15 -8.3864 2.00000
16 -8.2740 2.00000
17 -8.1561 2.00000
18 -7.4540 2.00000
19 -7.2998 2.00000
20 -7.0006 2.00000
21 -6.9045 2.00000
22 -6.4339 2.00000
23 -6.2559 2.00000
24 -5.8510 2.00000
25 -5.2838 1.99185
26 -0.0185 -0.00000
27 0.2379 0.00000
28 0.2910 0.00000
29 0.6021 0.00000
30 0.7311 0.00000
31 1.0150 0.00000
32 1.1483 0.00000
33 1.4869 0.00000
34 1.5259 0.00000
35 1.7142 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8147 2.00000
2 -24.0511 2.00000
3 -23.6506 2.00000
4 -23.1423 2.00000
5 -14.7763 2.00000
6 -13.4201 2.00000
7 -13.1627 2.00000
8 -11.5826 2.00000
9 -10.5935 2.00000
10 -10.2321 2.00000
11 -9.5452 2.00000
12 -9.3305 2.00000
13 -9.2268 2.00000
14 -8.9145 2.00000
15 -8.3868 2.00000
16 -8.2748 2.00000
17 -8.1524 2.00000
18 -7.4538 2.00000
19 -7.2950 2.00000
20 -6.9981 2.00000
21 -6.8967 2.00000
22 -6.4319 2.00000
23 -6.2559 2.00000
24 -5.8562 2.00000
25 -5.2923 2.01030
26 -0.0483 -0.00000
27 0.1161 -0.00000
28 0.3103 0.00000
29 0.6756 0.00000
30 0.8874 0.00000
31 1.0714 0.00000
32 1.2354 0.00000
33 1.4110 0.00000
34 1.5613 0.00000
35 1.6329 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8147 2.00000
2 -24.0511 2.00000
3 -23.6505 2.00000
4 -23.1423 2.00000
5 -14.7770 2.00000
6 -13.4186 2.00000
7 -13.1623 2.00000
8 -11.5840 2.00000
9 -10.5974 2.00000
10 -10.2324 2.00000
11 -9.5434 2.00000
12 -9.3182 2.00000
13 -9.2295 2.00000
14 -8.9163 2.00000
15 -8.3854 2.00000
16 -8.2744 2.00000
17 -8.1557 2.00000
18 -7.4541 2.00000
19 -7.3002 2.00000
20 -6.9984 2.00000
21 -6.9038 2.00000
22 -6.4347 2.00000
23 -6.2578 2.00000
24 -5.8490 2.00000
25 -5.2828 1.98956
26 -0.0431 -0.00000
27 0.1604 -0.00000
28 0.2846 0.00000
29 0.5797 0.00000
30 0.8103 0.00000
31 1.0715 0.00000
32 1.2866 0.00000
33 1.4362 0.00000
34 1.5746 0.00000
35 1.7031 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8147 2.00000
2 -24.0511 2.00000
3 -23.6505 2.00000
4 -23.1423 2.00000
5 -14.7763 2.00000
6 -13.4202 2.00000
7 -13.1627 2.00000
8 -11.5827 2.00000
9 -10.5923 2.00000
10 -10.2325 2.00000
11 -9.5453 2.00000
12 -9.3305 2.00000
13 -9.2275 2.00000
14 -8.9133 2.00000
15 -8.3868 2.00000
16 -8.2748 2.00000
17 -8.1532 2.00000
18 -7.4535 2.00000
19 -7.2948 2.00000
20 -6.9987 2.00000
21 -6.8975 2.00000
22 -6.4325 2.00000
23 -6.2540 2.00000
24 -5.8584 2.00000
25 -5.2924 2.01048
26 0.0242 -0.00000
27 0.1993 -0.00000
28 0.3815 0.00000
29 0.6352 0.00000
30 0.7920 0.00000
31 1.0336 0.00000
32 1.1963 0.00000
33 1.3714 0.00000
34 1.4301 0.00000
35 1.5184 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8146 2.00000
2 -24.0511 2.00000
3 -23.6506 2.00000
4 -23.1423 2.00000
5 -14.7764 2.00000
6 -13.4201 2.00000
7 -13.1626 2.00000
8 -11.5827 2.00000
9 -10.5931 2.00000
10 -10.2321 2.00000
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12 -9.3305 2.00000
13 -9.2280 2.00000
14 -8.9145 2.00000
15 -8.3857 2.00000
16 -8.2752 2.00000
17 -8.1525 2.00000
18 -7.4538 2.00000
19 -7.2953 2.00000
20 -6.9964 2.00000
21 -6.8969 2.00000
22 -6.4335 2.00000
23 -6.2559 2.00000
24 -5.8562 2.00000
25 -5.2916 2.00897
26 -0.0434 -0.00000
27 0.1104 -0.00000
28 0.4334 0.00000
29 0.6933 0.00000
30 0.9110 0.00000
31 1.0505 0.00000
32 1.1880 0.00000
33 1.3295 0.00000
34 1.4370 0.00000
35 1.6129 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8147 2.00000
2 -24.0510 2.00000
3 -23.6506 2.00000
4 -23.1422 2.00000
5 -14.7770 2.00000
6 -13.4187 2.00000
7 -13.1623 2.00000
8 -11.5843 2.00000
9 -10.5961 2.00000
10 -10.2327 2.00000
11 -9.5435 2.00000
12 -9.3182 2.00000
13 -9.2303 2.00000
14 -8.9152 2.00000
15 -8.3852 2.00000
16 -8.2745 2.00000
17 -8.1562 2.00000
18 -7.4539 2.00000
19 -7.3002 2.00000
20 -6.9991 2.00000
21 -6.9045 2.00000
22 -6.4354 2.00000
23 -6.2557 2.00000
24 -5.8510 2.00000
25 -5.2833 1.99055
26 -0.0531 -0.00000
27 0.2984 0.00000
28 0.3835 0.00000
29 0.6259 0.00000
30 0.7711 0.00000
31 0.9351 0.00000
32 1.2397 0.00000
33 1.3493 0.00000
34 1.5451 0.00000
35 1.6323 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8143 2.00000
2 -24.0507 2.00000
3 -23.6502 2.00000
4 -23.1419 2.00000
5 -14.7761 2.00000
6 -13.4200 2.00000
7 -13.1624 2.00000
8 -11.5824 2.00000
9 -10.5916 2.00000
10 -10.2322 2.00000
11 -9.5449 2.00000
12 -9.3303 2.00000
13 -9.2284 2.00000
14 -8.9128 2.00000
15 -8.3853 2.00000
16 -8.2747 2.00000
17 -8.1528 2.00000
18 -7.4530 2.00000
19 -7.2948 2.00000
20 -6.9969 2.00000
21 -6.8969 2.00000
22 -6.4335 2.00000
23 -6.2534 2.00000
24 -5.8577 2.00000
25 -5.2916 2.00886
26 -0.0246 -0.00000
27 0.2202 0.00000
28 0.4822 0.00000
29 0.6562 0.00000
30 0.8986 0.00000
31 1.1296 0.00000
32 1.2047 0.00000
33 1.2784 0.00000
34 1.3989 0.00000
35 1.6278 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
13.652 -16.726 -0.051 -0.026 0.012 0.064 0.033 -0.015
-16.726 20.521 0.065 0.033 -0.015 -0.082 -0.042 0.019
-0.051 0.065 -10.230 0.010 -0.039 12.633 -0.014 0.052
-0.026 0.033 0.010 -10.222 0.058 -0.014 12.622 -0.078
0.012 -0.015 -0.039 0.058 -10.307 0.052 -0.078 12.736
0.064 -0.082 12.633 -0.014 0.052 -15.520 0.018 -0.070
0.033 -0.042 -0.014 12.622 -0.078 0.018 -15.505 0.104
-0.015 0.019 0.052 -0.078 12.736 -0.070 0.104 -15.658
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.177 0.088 -0.042 0.072 0.035 -0.017
0.564 0.140 0.167 0.084 -0.038 0.034 0.016 -0.008
0.177 0.167 2.280 -0.026 0.072 0.293 -0.015 0.053
0.088 0.084 -0.026 2.284 -0.115 -0.015 0.284 -0.080
-0.042 -0.038 0.072 -0.115 2.427 0.053 -0.080 0.397
0.072 0.034 0.293 -0.015 0.053 0.042 -0.005 0.015
0.035 0.016 -0.015 0.284 -0.080 -0.005 0.041 -0.022
-0.017 -0.008 0.053 -0.080 0.397 0.015 -0.022 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 -20.05968 1326.69648 -168.00460 -86.33182 -93.26928 -706.02472
Hartree 736.73952 1719.40097 647.06736 -51.41592 -55.64489 -487.02772
E(xc) -204.30380 -203.39790 -204.49017 -0.02613 -0.33794 -0.67247
Local -1300.46974 -3594.72887 -1071.75010 133.27811 141.46064 1177.05270
n-local 13.50007 14.71934 16.45419 -2.09556 1.41075 1.67602
augment 7.91468 6.33323 7.86632 0.56440 0.20797 0.41042
Kinetic 756.59946 719.83281 763.14323 6.83193 5.53512 12.91365
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5464327 -3.6108832 -2.1807062 0.8050189 -0.6376345 -1.6721257
in kB -4.0798367 -5.7852752 -3.4938780 1.2897830 -1.0216035 -2.6790419
external PRESSURE = -4.4529966 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
-----------------------------------------------------------------------------------------------
-.468E+02 0.206E+03 0.732E+02 0.516E+02 -.227E+03 -.838E+02 -.471E+01 0.210E+02 0.106E+02 0.117E-03 -.381E-03 -.201E-03
-.824E+02 -.345E+02 0.150E+03 0.745E+02 0.349E+02 -.161E+03 0.783E+01 -.181E+00 0.111E+02 0.414E-04 0.253E-03 -.798E-04
0.539E+02 0.705E+02 -.181E+03 -.442E+02 -.771E+02 0.196E+03 -.986E+01 0.660E+01 -.144E+02 -.186E-03 0.115E-03 -.148E-03
0.836E+02 -.125E+03 -.208E+02 -.751E+02 0.116E+03 0.154E+02 -.875E+01 0.901E+01 0.543E+01 0.318E-03 0.136E-03 -.205E-03
0.122E+03 0.142E+03 -.133E+02 -.124E+03 -.145E+03 0.133E+02 0.150E+01 0.253E+01 0.155E+00 -.285E-03 -.284E-03 -.675E-04
-.177E+03 0.631E+02 0.434E+02 0.180E+03 -.638E+02 -.435E+02 -.357E+01 0.419E+00 0.182E+00 0.303E-03 0.815E-04 -.183E-03
0.110E+03 -.768E+02 -.148E+03 -.112E+03 0.769E+02 0.151E+03 0.227E+01 -.173E+00 -.299E+01 0.140E-03 0.549E-03 -.436E-03
-.595E+02 -.145E+03 0.590E+02 0.687E+02 0.151E+03 -.639E+02 -.919E+01 -.622E+01 0.472E+01 -.217E-03 0.705E-04 0.115E-03
0.105E+02 0.416E+02 -.304E+02 -.105E+02 -.441E+02 0.323E+02 0.182E-01 0.244E+01 -.204E+01 -.342E-04 -.691E-04 -.260E-04
0.461E+02 0.157E+02 0.260E+02 -.484E+02 -.157E+02 -.277E+02 0.245E+01 -.435E-01 0.187E+01 -.418E-04 -.347E-04 -.161E-04
-.330E+02 0.222E+02 0.394E+02 0.344E+02 -.234E+02 -.421E+02 -.137E+01 0.138E+01 0.254E+01 0.670E-04 -.605E-04 -.506E-04
-.469E+02 0.537E+01 -.276E+02 0.489E+02 -.514E+01 0.300E+02 -.208E+01 -.194E+00 -.231E+01 0.608E-04 -.113E-04 -.131E-04
0.510E+02 -.109E+02 -.141E+02 -.540E+02 0.112E+02 0.141E+02 0.314E+01 -.317E+00 -.304E-01 -.220E-04 0.112E-04 0.329E-05
-.579E+01 -.203E+02 -.491E+02 0.703E+01 0.213E+02 0.517E+02 -.120E+01 -.104E+01 -.276E+01 0.882E-05 0.543E-04 0.164E-04
0.121E+02 -.445E+02 0.235E+02 -.129E+02 0.463E+02 -.242E+02 0.833E+00 -.201E+01 0.788E+00 0.384E-04 0.119E-04 0.172E-04
-.133E+02 -.257E+02 0.452E+02 0.143E+02 0.267E+02 -.488E+02 -.487E+00 -.968E+00 0.302E+01 0.351E-04 0.619E-04 -.159E-04
-.393E+02 -.301E+02 -.217E+02 0.414E+02 0.313E+02 0.239E+02 -.201E+01 -.116E+01 -.218E+01 -.418E-04 0.365E-04 -.270E-04
0.386E+02 -.805E+02 0.306E+02 -.402E+02 0.848E+02 -.324E+02 0.132E+01 -.444E+01 0.235E+01 0.104E-03 -.367E-03 0.232E-03
-----------------------------------------------------------------------------------------------
0.239E+02 -.266E+02 -.161E+02 0.497E-13 -.711E-13 0.107E-12 -.239E+02 0.266E+02 0.161E+02 0.407E-03 0.174E-03 -.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69397 2.22909 4.81638 0.083832 0.163251 0.065151
5.26014 4.75607 4.10805 -0.052621 0.243903 0.065008
3.32954 3.64177 6.67596 -0.125631 0.038254 0.042759
3.48868 6.02921 5.57147 -0.219998 0.091450 0.018518
3.32260 2.29874 5.70793 -0.139265 -0.078174 0.171006
5.90500 3.29350 4.41898 -0.135970 -0.255276 0.040400
2.86901 5.19372 6.88511 -0.078880 -0.127632 0.120954
5.03478 6.40629 4.30983 0.038500 0.076963 -0.221260
3.30259 1.14835 6.65275 -0.044821 -0.045106 -0.135777
2.12291 2.32780 4.80105 0.194849 0.006044 0.145671
6.54627 2.67407 3.23264 0.017331 0.162872 -0.127365
6.89511 3.39259 5.53200 -0.068150 0.035272 0.045323
1.38386 5.35006 6.88683 0.083892 0.001384 -0.085469
3.44134 5.69056 8.17306 0.035729 -0.031075 -0.205133
3.93480 7.60755 4.21820 -0.044548 -0.126687 0.135313
5.30513 6.81934 2.93254 0.598798 -0.039394 -0.632887
5.97220 6.93456 5.32695 0.093245 0.037734 0.004153
3.29292 6.93190 5.06086 -0.236291 -0.153784 0.553634
-----------------------------------------------------------------------------------
total drift: -0.005118 -0.008585 0.004172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0189848603 eV
energy without entropy= -89.0306036802 energy(sigma->0) = -89.02285780
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.963 0.006 4.209
2 1.234 2.974 0.004 4.212
3 1.235 2.975 0.005 4.215
4 1.246 2.953 0.007 4.206
5 0.673 0.951 0.301 1.925
6 0.670 0.955 0.307 1.932
7 0.674 0.950 0.291 1.915
8 0.661 0.906 0.240 1.807
9 0.152 0.001 0.000 0.153
10 0.150 0.001 0.000 0.151
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.156 0.001 0.000 0.157
17 0.152 0.001 0.000 0.152
18 0.125 0.005 0.000 0.131
--------------------------------------------------
tot 9.13 15.64 1.16 25.92
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 163.530
User time (sec): 162.586
System time (sec): 0.944
Elapsed time (sec): 164.060
Maximum memory used (kb): 890120.
Average memory used (kb): N/A
Minor page faults: 177705
Major page faults: 0
Voluntary context switches: 4220