./iterations/neb0_image06_iter274_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 09:17:31
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 0.471 0.251 0.488- 6 1.63 5 1.65
2 0.585 0.490 0.529- 6 1.65 8 1.66
3 0.257 0.354 0.631- 7 1.65 5 1.65
4 0.327 0.574 0.510- 7 1.67 8 1.78
5 0.325 0.222 0.559- 10 1.48 9 1.49 1 1.65 3 1.65
6 0.608 0.337 0.472- 12 1.49 11 1.50 1 1.63 2 1.65
7 0.275 0.516 0.657- 14 1.49 13 1.50 3 1.65 4 1.67
8 0.494 0.611 0.461- 16 1.47 17 1.52 2 1.66 4 1.78
9 0.341 0.121 0.667- 5 1.49
10 0.237 0.176 0.449- 5 1.48
11 0.640 0.346 0.326- 6 1.50
12 0.719 0.275 0.551- 6 1.49
13 0.145 0.565 0.714- 7 1.50
14 0.381 0.559 0.752- 7 1.49
15 0.401 0.790 0.500-
16 0.472 0.613 0.316- 8 1.47
17 0.595 0.725 0.475- 8 1.52
18 0.337 0.748 0.474-
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)
0.470501310 0.250729190 0.488132920
0.584974030 0.489968570 0.528820160
0.256554380 0.354134490 0.631484470
0.327340780 0.574249030 0.509840210
0.324658680 0.221924550 0.559477630
0.608303180 0.336659110 0.472078520
0.274934040 0.515780440 0.656744290
0.493929760 0.611110060 0.460851900
0.341239430 0.120838400 0.667317870
0.237295710 0.176066560 0.449346000
0.639782310 0.346033010 0.325598790
0.718903270 0.275131570 0.551144500
0.145113650 0.565237130 0.713723320
0.381488770 0.559220640 0.751819900
0.401145120 0.789989780 0.500315010
0.472480270 0.612603190 0.315693850
0.594789420 0.724628480 0.474860300
0.336651960 0.748213960 0.473808710
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)
0.47050131 0.25072919 0.48813292
0.58497403 0.48996857 0.52882016
0.25655438 0.35413449 0.63148447
0.32734078 0.57424903 0.50984021
0.32465868 0.22192455 0.55947763
0.60830318 0.33665911 0.47207852
0.27493404 0.51578044 0.65674429
0.49392976 0.61111006 0.46085190
0.34123943 0.12083840 0.66731787
0.23729571 0.17606656 0.44934600
0.63978231 0.34603301 0.32559879
0.71890327 0.27513157 0.55114450
0.14511365 0.56523713 0.71372332
0.38148877 0.55922064 0.75181990
0.40114512 0.78998978 0.50031501
0.47248027 0.61260319 0.31569385
0.59478942 0.72462848 0.47486030
0.33665196 0.74821396 0.47380871
position of ions in cartesian coordinates (Angst):
4.70501310 2.50729190 4.88132920
5.84974030 4.89968570 5.28820160
2.56554380 3.54134490 6.31484470
3.27340780 5.74249030 5.09840210
3.24658680 2.21924550 5.59477630
6.08303180 3.36659110 4.72078520
2.74934040 5.15780440 6.56744290
4.93929760 6.11110060 4.60851900
3.41239430 1.20838400 6.67317870
2.37295710 1.76066560 4.49346000
6.39782310 3.46033010 3.25598790
7.18903270 2.75131570 5.51144500
1.45113650 5.65237130 7.13723320
3.81488770 5.59220640 7.51819900
4.01145120 7.89989780 5.00315010
4.72480270 6.12603190 3.15693850
5.94789420 7.24628480 4.74860300
3.36651960 7.48213960 4.73808710
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4065 (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) : 0.3724890E+03 (-0.1430728E+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 = 1166.97553294
-Hartree energ DENC = -2962.31149728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50071660
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00679860
eigenvalues EBANDS = -265.40734683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.48902202 eV
energy without entropy = 372.48222342 energy(sigma->0) = 372.48675582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3665099E+03 (-0.3543591E+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 = 1166.97553294
-Hartree energ DENC = -2962.31149728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50071660
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00486455
eigenvalues EBANDS = -631.91535384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.97908096 eV
energy without entropy = 5.97421641 energy(sigma->0) = 5.97745944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1006567E+03 (-0.1002302E+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 = 1166.97553294
-Hartree energ DENC = -2962.31149728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50071660
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02788448
eigenvalues EBANDS = -732.59510049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.67764576 eV
energy without entropy = -94.70553024 energy(sigma->0) = -94.68694059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4551364E+01 (-0.4533928E+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 = 1166.97553294
-Hartree energ DENC = -2962.31149728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50071660
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02997118
eigenvalues EBANDS = -737.14855091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.22900949 eV
energy without entropy = -99.25898067 energy(sigma->0) = -99.23899988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9287393E-01 (-0.9282900E-01)
number of electron 50.0000066 magnetization
augmentation part 2.6653827 magnetization
Broyden mixing:
rms(total) = 0.22104E+01 rms(broyden)= 0.22095E+01
rms(prec ) = 0.27139E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -2962.31149728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.50071660
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02992169
eigenvalues EBANDS = -737.24137536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.32188342 eV
energy without entropy = -99.35180512 energy(sigma->0) = -99.33185732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8360396E+01 (-0.2972958E+01)
number of electron 50.0000056 magnetization
augmentation part 2.0861413 magnetization
Broyden mixing:
rms(total) = 0.11529E+01 rms(broyden)= 0.11525E+01
rms(prec ) = 0.12847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3062.54606970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.09744279
PAW double counting = 3082.14821557 -3020.45053797
entropy T*S EENTRO = 0.01315715
eigenvalues EBANDS = -633.83437982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96148785 eV
energy without entropy = -90.97464500 energy(sigma->0) = -90.96587357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8021967E+00 (-0.1646642E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0060696 magnetization
Broyden mixing:
rms(total) = 0.47904E+00 rms(broyden)= 0.47898E+00
rms(prec ) = 0.58498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
1.1113 1.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3087.43147347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05836737
PAW double counting = 4652.28364557 -4590.65174522
entropy T*S EENTRO = 0.01395153
eigenvalues EBANDS = -610.04272101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15929111 eV
energy without entropy = -90.17324264 energy(sigma->0) = -90.16394162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763683E+00 (-0.5728922E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0293907 magnetization
Broyden mixing:
rms(total) = 0.16143E+00 rms(broyden)= 0.16141E+00
rms(prec ) = 0.22361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.1766 1.1025 1.1025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3103.44980828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.30271987
PAW double counting = 5377.46761245 -5315.82304804
entropy T*S EENTRO = 0.01441368
eigenvalues EBANDS = -594.90549658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78292277 eV
energy without entropy = -89.79733645 energy(sigma->0) = -89.78772733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8684959E-01 (-0.1226447E-01)
number of electron 50.0000055 magnetization
augmentation part 2.0288292 magnetization
Broyden mixing:
rms(total) = 0.43700E-01 rms(broyden)= 0.43679E-01
rms(prec ) = 0.87824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
2.3617 1.0749 1.0749 1.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3119.82474626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28464233
PAW double counting = 5653.02409165 -5591.43204188
entropy T*S EENTRO = 0.01427530
eigenvalues EBANDS = -579.37297845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69607318 eV
energy without entropy = -89.71034848 energy(sigma->0) = -89.70083161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9728221E-02 (-0.3570583E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0200741 magnetization
Broyden mixing:
rms(total) = 0.29894E-01 rms(broyden)= 0.29885E-01
rms(prec ) = 0.56656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
2.4653 2.4653 0.9676 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3128.12285472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61011205
PAW double counting = 5668.38020266 -5606.79883005
entropy T*S EENTRO = 0.01414348
eigenvalues EBANDS = -571.37980251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68634496 eV
energy without entropy = -89.70048844 energy(sigma->0) = -89.69105945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4019201E-02 (-0.1443867E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0282970 magnetization
Broyden mixing:
rms(total) = 0.20135E-01 rms(broyden)= 0.20124E-01
rms(prec ) = 0.35950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
2.5981 2.2088 1.0506 1.0506 1.0813 1.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3130.99914991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58262552
PAW double counting = 5586.68162818 -5525.05751446
entropy T*S EENTRO = 0.01432753
eigenvalues EBANDS = -568.52296515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69036416 eV
energy without entropy = -89.70469169 energy(sigma->0) = -89.69514000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4992404E-03 (-0.4218969E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0238190 magnetization
Broyden mixing:
rms(total) = 0.10550E-01 rms(broyden)= 0.10546E-01
rms(prec ) = 0.24153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6048
2.9026 2.5826 1.3135 1.3135 0.9444 1.0885 1.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3133.21991683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68143962
PAW double counting = 5612.80235882 -5551.18771622
entropy T*S EENTRO = 0.01423351
eigenvalues EBANDS = -566.39194643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69086340 eV
energy without entropy = -89.70509691 energy(sigma->0) = -89.69560790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4909236E-02 (-0.4371970E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0248968 magnetization
Broyden mixing:
rms(total) = 0.10697E-01 rms(broyden)= 0.10690E-01
rms(prec ) = 0.16705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
3.2336 2.2974 2.2974 1.1304 1.1304 0.9388 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3135.13032679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68116405
PAW double counting = 5597.75370890 -5536.12139566
entropy T*S EENTRO = 0.01421028
eigenvalues EBANDS = -564.50381755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69577264 eV
energy without entropy = -89.70998292 energy(sigma->0) = -89.70050940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1496744E-02 (-0.6094404E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0240666 magnetization
Broyden mixing:
rms(total) = 0.57741E-02 rms(broyden)= 0.57733E-02
rms(prec ) = 0.10223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
4.4156 2.6504 2.1539 0.9380 1.0188 1.1153 1.1153 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.04472772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70892813
PAW double counting = 5606.11727702 -5544.48837608
entropy T*S EENTRO = 0.01423833
eigenvalues EBANDS = -563.61529319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69726938 eV
energy without entropy = -89.71150771 energy(sigma->0) = -89.70201549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3320709E-02 (-0.1554262E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0234873 magnetization
Broyden mixing:
rms(total) = 0.50287E-02 rms(broyden)= 0.50222E-02
rms(prec ) = 0.74229E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
5.5167 2.7604 2.2071 1.5493 1.0901 1.0901 0.9372 0.9372 1.0367 1.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.63457176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70769327
PAW double counting = 5605.15748021 -5543.52968933
entropy T*S EENTRO = 0.01425857
eigenvalues EBANDS = -563.02644517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70059009 eV
energy without entropy = -89.71484866 energy(sigma->0) = -89.70534295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.1776363E-02 (-0.3343918E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0232695 magnetization
Broyden mixing:
rms(total) = 0.22033E-02 rms(broyden)= 0.22024E-02
rms(prec ) = 0.34461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8677
6.2532 2.8258 2.3884 1.8893 1.0521 1.0521 1.0921 1.0921 0.9143 0.9927
0.9927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.79664441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70843007
PAW double counting = 5607.88692995 -5546.25936233
entropy T*S EENTRO = 0.01424202
eigenvalues EBANDS = -562.86664589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70236645 eV
energy without entropy = -89.71660848 energy(sigma->0) = -89.70711379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1019947E-02 (-0.2183420E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0236664 magnetization
Broyden mixing:
rms(total) = 0.14345E-02 rms(broyden)= 0.14326E-02
rms(prec ) = 0.21465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9578
6.9061 3.1470 2.5683 2.2331 1.0353 1.0353 1.4381 1.0838 1.0838 0.9079
1.0276 1.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.78668098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70405435
PAW double counting = 5607.33525452 -5545.70736088
entropy T*S EENTRO = 0.01424326
eigenvalues EBANDS = -562.87358080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70338640 eV
energy without entropy = -89.71762966 energy(sigma->0) = -89.70813415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.5813023E-03 (-0.6811201E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0238037 magnetization
Broyden mixing:
rms(total) = 0.13768E-02 rms(broyden)= 0.13764E-02
rms(prec ) = 0.17992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
7.3374 3.8372 2.6734 2.1585 1.6080 1.0440 1.0440 1.0769 1.0769 0.9854
0.9854 0.9028 0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.73340162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70027924
PAW double counting = 5605.75531524 -5544.12722897
entropy T*S EENTRO = 0.01423727
eigenvalues EBANDS = -562.92385300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70396770 eV
energy without entropy = -89.71820498 energy(sigma->0) = -89.70871346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7816247E-04 (-0.1103657E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0237705 magnetization
Broyden mixing:
rms(total) = 0.73588E-03 rms(broyden)= 0.73573E-03
rms(prec ) = 0.96384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9312
7.4070 3.9578 2.6968 2.1386 1.6410 1.0606 1.0606 1.0597 1.0597 1.0982
1.0982 0.9156 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.73606119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70039516
PAW double counting = 5606.07667559 -5544.44885071
entropy T*S EENTRO = 0.01424341
eigenvalues EBANDS = -562.92113225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70404586 eV
energy without entropy = -89.71828927 energy(sigma->0) = -89.70879367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.6978706E-04 (-0.2861406E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0237421 magnetization
Broyden mixing:
rms(total) = 0.57878E-03 rms(broyden)= 0.57768E-03
rms(prec ) = 0.76925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
7.7006 4.3840 2.7246 2.4523 1.7765 1.0887 1.0887 1.0473 1.0473 1.1096
1.1096 1.0896 0.9484 0.9484 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.73572290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70063121
PAW double counting = 5606.39053015 -5544.76282864
entropy T*S EENTRO = 0.01424912
eigenvalues EBANDS = -562.92165872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70411565 eV
energy without entropy = -89.71836477 energy(sigma->0) = -89.70886536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4503519E-04 (-0.4567416E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0236971 magnetization
Broyden mixing:
rms(total) = 0.32916E-03 rms(broyden)= 0.32912E-03
rms(prec ) = 0.42801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9795
7.9098 4.6236 2.7424 2.7093 1.9870 1.5380 1.0750 1.0750 1.0351 1.0351
1.1008 1.1008 0.9557 0.9557 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.72170483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70011602
PAW double counting = 5606.22085596 -5544.59311754
entropy T*S EENTRO = 0.01424583
eigenvalues EBANDS = -562.93524025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70416069 eV
energy without entropy = -89.71840652 energy(sigma->0) = -89.70890930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1694504E-04 (-0.3011050E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0236770 magnetization
Broyden mixing:
rms(total) = 0.17694E-03 rms(broyden)= 0.17682E-03
rms(prec ) = 0.22472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
7.9810 4.8673 2.9635 2.6800 2.1676 1.8341 1.1029 1.1029 1.0437 1.0437
1.1046 1.1046 1.0457 1.0457 0.9260 0.9026 0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.72410896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70034214
PAW double counting = 5606.33480448 -5544.70706744
entropy T*S EENTRO = 0.01424466
eigenvalues EBANDS = -562.93307664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70417763 eV
energy without entropy = -89.71842229 energy(sigma->0) = -89.70892585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.5415353E-05 (-0.1390046E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0236770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1166.97553294
-Hartree energ DENC = -3136.72500216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70032298
PAW double counting = 5606.22948379 -5544.60171380
entropy T*S EENTRO = 0.01424392
eigenvalues EBANDS = -562.93220190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.70418305 eV
energy without entropy = -89.71842697 energy(sigma->0) = -89.70893102
--------------------------------------------------------------------------------------------------------
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 -79.7310 2 -79.6836 3 -79.6476 4 -79.3704 5 -93.1451
6 -93.1265 7 -93.1203 8 -93.4635 9 -39.6490 10 -39.6581
11 -39.6063 12 -39.7279 13 -39.7846 14 -39.5878 15 -40.7890
16 -39.7399 17 -39.6276 18 -41.1430
E-fermi : -5.6243 XC(G=0): -2.5600 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2579 2.00000
2 -23.7531 2.00000
3 -23.6026 2.00000
4 -23.0044 2.00000
5 -14.1138 2.00000
6 -13.0796 2.00000
7 -12.8911 2.00000
8 -11.2519 2.00000
9 -10.5642 2.00000
10 -10.0437 2.00000
11 -9.7010 2.00000
12 -9.3283 2.00000
13 -9.0962 2.00000
14 -8.7176 2.00000
15 -8.5392 2.00000
16 -8.3762 2.00000
17 -7.9780 2.00000
18 -7.6113 2.00000
19 -7.3207 2.00000
20 -7.0294 2.00000
21 -6.7614 2.00000
22 -6.3709 2.00000
23 -6.2090 2.00028
24 -6.0668 2.00759
25 -5.7821 1.97412
26 -0.1651 0.00000
27 0.0652 0.00000
28 0.3996 0.00000
29 0.5007 0.00000
30 0.6832 0.00000
31 1.0191 0.00000
32 1.4067 0.00000
33 1.4940 0.00000
34 1.6735 0.00000
35 1.6962 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2584 2.00000
2 -23.7536 2.00000
3 -23.6030 2.00000
4 -23.0048 2.00000
5 -14.1140 2.00000
6 -13.0799 2.00000
7 -12.8914 2.00000
8 -11.2522 2.00000
9 -10.5643 2.00000
10 -10.0436 2.00000
11 -9.7013 2.00000
12 -9.3276 2.00000
13 -9.1009 2.00000
14 -8.7186 2.00000
15 -8.5401 2.00000
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18 -7.6120 2.00000
19 -7.3213 2.00000
20 -7.0312 2.00000
21 -6.7617 2.00000
22 -6.3717 2.00000
23 -6.2101 2.00028
24 -6.0675 2.00750
25 -5.7843 1.98005
26 -0.1531 0.00000
27 0.1055 0.00000
28 0.4017 0.00000
29 0.6443 0.00000
30 0.6913 0.00000
31 0.9802 0.00000
32 1.2057 0.00000
33 1.5191 0.00000
34 1.6461 0.00000
35 1.7179 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2583 2.00000
2 -23.7536 2.00000
3 -23.6032 2.00000
4 -23.0048 2.00000
5 -14.1117 2.00000
6 -13.0856 2.00000
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8 -11.2428 2.00000
9 -10.5566 2.00000
10 -10.0599 2.00000
11 -9.7018 2.00000
12 -9.3441 2.00000
13 -9.0948 2.00000
14 -8.7206 2.00000
15 -8.5302 2.00000
16 -8.3562 2.00000
17 -7.9839 2.00000
18 -7.6120 2.00000
19 -7.3225 2.00000
20 -7.0313 2.00000
21 -6.7567 2.00000
22 -6.3714 2.00000
23 -6.2177 2.00022
24 -6.0640 2.00800
25 -5.7944 2.00370
26 -0.1095 0.00000
27 0.1691 0.00000
28 0.3949 0.00000
29 0.5344 0.00000
30 0.8945 0.00000
31 0.9577 0.00000
32 1.0769 0.00000
33 1.2584 0.00000
34 1.6912 0.00000
35 1.7681 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2584 2.00000
2 -23.7535 2.00000
3 -23.6031 2.00000
4 -23.0049 2.00000
5 -14.1139 2.00000
6 -13.0800 2.00000
7 -12.8914 2.00000
8 -11.2524 2.00000
9 -10.5646 2.00000
10 -10.0439 2.00000
11 -9.7016 2.00000
12 -9.3287 2.00000
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20 -7.0306 2.00000
21 -6.7620 2.00000
22 -6.3703 2.00000
23 -6.2110 2.00027
24 -6.0675 2.00749
25 -5.7838 1.97875
26 -0.1423 0.00000
27 0.0843 0.00000
28 0.4977 0.00000
29 0.5186 0.00000
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31 0.8457 0.00000
32 1.3767 0.00000
33 1.3928 0.00000
34 1.6075 0.00000
35 1.8099 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2583 2.00000
2 -23.7537 2.00000
3 -23.6031 2.00000
4 -23.0048 2.00000
5 -14.1117 2.00000
6 -13.0856 2.00000
7 -12.8917 2.00000
8 -11.2425 2.00000
9 -10.5562 2.00000
10 -10.0595 2.00000
11 -9.7017 2.00000
12 -9.3429 2.00000
13 -9.0990 2.00000
14 -8.7211 2.00000
15 -8.5306 2.00000
16 -8.3541 2.00000
17 -7.9830 2.00000
18 -7.6118 2.00000
19 -7.3221 2.00000
20 -7.0320 2.00000
21 -6.7565 2.00000
22 -6.3716 2.00000
23 -6.2181 2.00022
24 -6.0640 2.00800
25 -5.7958 2.00648
26 -0.1130 0.00000
27 0.2624 0.00000
28 0.3812 0.00000
29 0.6536 0.00000
30 0.8138 0.00000
31 1.0390 0.00000
32 1.1903 0.00000
33 1.3198 0.00000
34 1.4291 0.00000
35 1.6162 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2582 2.00000
2 -23.7536 2.00000
3 -23.6031 2.00000
4 -23.0049 2.00000
5 -14.1117 2.00000
6 -13.0856 2.00000
7 -12.8916 2.00000
8 -11.2428 2.00000
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13 -9.0948 2.00000
14 -8.7206 2.00000
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17 -7.9839 2.00000
18 -7.6119 2.00000
19 -7.3222 2.00000
20 -7.0315 2.00000
21 -6.7567 2.00000
22 -6.3703 2.00000
23 -6.2190 2.00022
24 -6.0642 2.00797
25 -5.7950 2.00480
26 -0.1197 0.00000
27 0.2037 0.00000
28 0.5359 0.00000
29 0.5455 0.00000
30 0.8141 0.00000
31 0.9506 0.00000
32 1.0829 0.00000
33 1.2832 0.00000
34 1.5350 0.00000
35 1.6006 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2583 2.00000
2 -23.7536 2.00000
3 -23.6030 2.00000
4 -23.0048 2.00000
5 -14.1140 2.00000
6 -13.0799 2.00000
7 -12.8914 2.00000
8 -11.2521 2.00000
9 -10.5642 2.00000
10 -10.0435 2.00000
11 -9.7015 2.00000
12 -9.3275 2.00000
13 -9.1008 2.00000
14 -8.7186 2.00000
15 -8.5402 2.00000
16 -8.3743 2.00000
17 -7.9776 2.00000
18 -7.6119 2.00000
19 -7.3208 2.00000
20 -7.0314 2.00000
21 -6.7617 2.00000
22 -6.3706 2.00000
23 -6.2113 2.00027
24 -6.0676 2.00747
25 -5.7850 1.98173
26 -0.1569 0.00000
27 0.1140 0.00000
28 0.4824 0.00000
29 0.6536 0.00000
30 0.7870 0.00000
31 0.9124 0.00000
32 1.2766 0.00000
33 1.3668 0.00000
34 1.4958 0.00000
35 1.6785 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2579 2.00000
2 -23.7532 2.00000
3 -23.6027 2.00000
4 -23.0044 2.00000
5 -14.1116 2.00000
6 -13.0854 2.00000
7 -12.8915 2.00000
8 -11.2421 2.00000
9 -10.5558 2.00000
10 -10.0591 2.00000
11 -9.7016 2.00000
12 -9.3425 2.00000
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14 -8.7208 2.00000
15 -8.5302 2.00000
16 -8.3536 2.00000
17 -7.9825 2.00000
18 -7.6109 2.00000
19 -7.3214 2.00000
20 -7.0316 2.00000
21 -6.7560 2.00000
22 -6.3700 2.00000
23 -6.2186 2.00022
24 -6.0636 2.00806
25 -5.7957 2.00628
26 -0.1340 0.00000
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30 0.8809 0.00000
31 1.0105 0.00000
32 1.2668 0.00000
33 1.3641 0.00000
34 1.4004 0.00000
35 1.4934 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
13.688 -16.772 -0.028 -0.027 0.000 0.035 0.034 -0.000
-16.772 20.580 0.036 0.035 -0.000 -0.045 -0.044 0.000
-0.028 0.036 -10.259 0.009 -0.053 12.674 -0.012 0.071
-0.027 0.035 0.009 -10.244 0.045 -0.012 12.655 -0.060
0.000 -0.000 -0.053 0.045 -10.365 0.071 -0.060 12.816
0.035 -0.045 12.674 -0.012 0.071 -15.577 0.016 -0.095
0.034 -0.044 -0.012 12.655 -0.060 0.016 -15.551 0.081
-0.000 0.000 0.071 -0.060 12.816 -0.095 0.081 -15.767
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.102 0.089 -0.001 0.041 0.036 -0.001
0.579 0.141 0.092 0.088 -0.003 0.019 0.017 -0.001
0.102 0.092 2.278 -0.029 0.116 0.284 -0.015 0.074
0.089 0.088 -0.029 2.261 -0.077 -0.015 0.267 -0.059
-0.001 -0.003 0.116 -0.077 2.494 0.074 -0.059 0.431
0.041 0.019 0.284 -0.015 0.074 0.040 -0.005 0.021
0.036 0.017 -0.015 0.267 -0.059 -0.005 0.036 -0.017
-0.001 -0.001 0.074 -0.059 0.431 0.021 -0.017 0.083
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 620.26428 1175.25922 -628.55013 21.11272 -45.35861 -495.45467
Hartree 1224.26147 1642.99894 269.46594 5.31649 -39.95649 -326.05952
E(xc) -203.82292 -203.48932 -204.73127 0.00529 0.03027 -0.41152
Local -2415.28065 -3380.36521 -234.66004 -25.45277 88.41486 808.90842
n-local 15.81138 13.60599 16.65763 1.37004 -0.71137 0.58749
augment 6.83401 7.11794 7.68464 -0.18625 -0.09935 0.35418
Kinetic 736.94315 738.58090 762.86821 -3.61396 -3.05942 13.35041
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4562206 1.2415173 -3.7319614 -1.4484359 -0.7401191 1.2747827
in kB -11.9461876 1.9891309 -5.9792639 -2.3206512 -1.1858020 2.0424280
external PRESSURE = -5.3121069 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
-----------------------------------------------------------------------------------------------
-.472E+02 0.181E+03 0.862E+02 0.473E+02 -.192E+03 -.973E+02 -.371E+00 0.114E+02 0.113E+02 0.709E-04 -.179E-03 -.109E-03
-.198E+03 -.725E+02 -.779E+02 0.212E+03 0.796E+02 0.101E+03 -.137E+02 -.723E+01 -.230E+02 -.213E-03 0.467E-04 -.306E-03
0.176E+03 0.805E+02 -.124E+03 -.193E+03 -.865E+02 0.132E+03 0.172E+02 0.580E+01 -.782E+01 0.605E-04 0.391E-04 0.937E-04
0.139E+03 -.121E+03 0.959E+02 -.153E+03 0.124E+03 -.117E+03 0.147E+02 -.378E+01 0.211E+02 0.114E-03 0.208E-03 -.127E-03
0.819E+02 0.163E+03 -.886E+01 -.838E+02 -.167E+03 0.869E+01 0.187E+01 0.363E+01 0.234E+00 0.108E-03 -.102E-03 -.147E-04
-.172E+03 0.778E+02 0.652E+02 0.174E+03 -.779E+02 -.665E+02 -.187E+01 0.138E+00 0.113E+01 -.511E-04 -.333E-03 -.120E-03
0.897E+02 -.913E+02 -.156E+03 -.882E+02 0.932E+02 0.158E+03 -.122E+01 -.199E+01 -.260E+01 0.625E-04 0.557E-04 0.261E-04
-.548E+02 -.146E+03 0.853E+02 0.606E+02 0.146E+03 -.923E+02 -.650E+01 0.833E-01 0.713E+01 -.285E-03 0.227E-03 -.169E-03
0.287E+01 0.403E+02 -.347E+02 -.249E+01 -.425E+02 0.369E+02 -.342E+00 0.214E+01 -.232E+01 0.456E-05 -.434E-04 0.950E-05
0.348E+02 0.279E+02 0.333E+02 -.369E+02 -.290E+02 -.358E+02 0.189E+01 0.993E+00 0.244E+01 0.237E-04 -.297E-04 -.860E-05
-.256E+02 0.712E+01 0.503E+02 0.262E+02 -.703E+01 -.532E+02 -.640E+00 -.200E+00 0.303E+01 0.394E-05 -.178E-04 -.319E-04
-.435E+02 0.243E+02 -.177E+02 0.458E+02 -.255E+02 0.194E+02 -.236E+01 0.130E+01 -.168E+01 0.178E-05 -.141E-04 -.137E-05
0.414E+02 -.213E+02 -.281E+02 -.440E+02 0.223E+02 0.289E+02 0.267E+01 -.990E+00 -.128E+01 0.197E-04 0.479E-05 0.409E-04
-.167E+02 -.208E+02 -.510E+02 0.189E+02 0.214E+02 0.532E+02 -.221E+01 -.964E+00 -.196E+01 -.719E-05 0.228E-04 0.289E-04
-.987E+01 -.445E+02 -.478E+01 0.119E+02 0.474E+02 0.564E+01 -.314E+01 -.249E+01 -.153E+01 -.426E-05 0.121E-04 -.149E-04
-.205E+01 -.154E+02 0.560E+02 0.155E+01 0.152E+02 -.596E+02 0.493E+00 -.111E+00 0.324E+01 -.783E-05 0.348E-04 -.452E-05
-.338E+02 -.402E+02 0.431E+01 0.352E+02 0.421E+02 -.358E+01 -.206E+01 -.209E+01 -.109E+00 -.700E-04 0.326E-04 -.388E-04
0.294E+02 -.367E+02 0.176E+02 -.321E+02 0.361E+02 -.185E+02 0.372E+01 0.210E+01 0.130E+01 0.261E-04 -.174E-05 -.515E-05
-----------------------------------------------------------------------------------------------
-.817E+01 -.773E+01 -.862E+01 -.426E-13 0.192E-12 -.746E-13 0.816E+01 0.771E+01 0.862E+01 -.143E-03 -.383E-04 -.751E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70501 2.50729 4.88133 -0.275571 -0.174543 0.230125
5.84974 4.89969 5.28820 -0.136343 -0.093999 -0.300185
2.56554 3.54134 6.31484 0.182391 -0.175856 0.268936
3.27341 5.74249 5.09840 1.206951 -0.269113 0.289035
3.24659 2.21925 5.59478 0.053090 0.143948 0.064476
6.08303 3.36659 4.72079 0.247505 -0.008842 -0.146718
2.74934 5.15780 6.56744 0.302837 -0.115935 -0.274901
4.93930 6.11110 4.60852 -0.686214 -0.188754 0.154630
3.41239 1.20838 6.67318 0.036423 -0.065930 -0.049130
2.37296 1.76067 4.49346 -0.177511 -0.057147 -0.003045
6.39782 3.46033 3.25599 0.004158 -0.112403 0.189276
7.18903 2.75132 5.51144 -0.103249 0.032482 -0.055360
1.45114 5.65237 7.13723 0.107305 0.021910 -0.501237
3.81489 5.59221 7.51820 0.021970 -0.348470 0.208663
4.01145 7.89990 5.00315 -1.063652 0.382792 -0.670336
4.72480 6.12603 3.15694 -0.009304 -0.309220 -0.410098
5.94789 7.24628 4.74860 -0.690628 -0.126936 0.627056
3.36652 7.48214 4.73809 0.979843 1.466018 0.378813
-----------------------------------------------------------------------------------
total drift: -0.009306 -0.019905 0.003108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7041830474 eV
energy without entropy= -89.7184269668 energy(sigma->0) = -89.70893102
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.219
2 1.246 2.949 0.007 4.201
3 1.237 2.967 0.005 4.209
4 1.251 2.914 0.006 4.170
5 0.672 0.949 0.301 1.922
6 0.675 0.959 0.307 1.940
7 0.671 0.951 0.293 1.915
8 0.669 0.902 0.263 1.833
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.154 0.001 0.000 0.155
17 0.147 0.001 0.000 0.148
18 0.142 0.002 0.000 0.144
--------------------------------------------------
tot 9.16 15.58 1.19 25.92
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.687
User time (sec): 161.319
System time (sec): 1.368
Elapsed time (sec): 162.912
Maximum memory used (kb): 883636.
Average memory used (kb): N/A
Minor page faults: 141645
Major page faults: 0
Voluntary context switches: 4066