iterations/neb0_image02_iter9_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 20:52:30
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 0.468 0.240 0.475- 5 1.63 6 1.64
2 0.561 0.473 0.370- 6 1.67 8 1.69
3 0.332 0.376 0.661- 7 1.65 5 1.66
4 0.285 0.635 0.618- 18 1.10 7 1.56
5 0.329 0.244 0.560- 9 1.48 10 1.48 1 1.63 3 1.66
6 0.603 0.324 0.434- 11 1.49 12 1.49 1 1.64 2 1.67
7 0.271 0.518 0.720- 14 1.49 13 1.51 4 1.56 3 1.65
8 0.516 0.636 0.379- 16 1.49 17 1.51 15 1.54 2 1.69
9 0.320 0.124 0.645- 5 1.48
10 0.214 0.256 0.466- 5 1.48
11 0.673 0.245 0.329- 6 1.49
12 0.688 0.344 0.555- 6 1.49
13 0.123 0.494 0.736- 7 1.51
14 0.343 0.537 0.849- 7 1.49
15 0.384 0.709 0.347- 8 1.54
16 0.600 0.702 0.275- 8 1.49
17 0.567 0.686 0.512- 8 1.51
18 0.335 0.731 0.599- 4 1.10
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)
0.467999630 0.239772460 0.475022350
0.560503740 0.472651320 0.370017220
0.331620860 0.376131090 0.660779730
0.285129300 0.634878130 0.618345420
0.328622000 0.244420320 0.559591840
0.602586480 0.324208430 0.434048520
0.270968130 0.517611180 0.719897330
0.516285530 0.635884920 0.379076110
0.320403310 0.123660700 0.644871000
0.214174910 0.256340610 0.466245310
0.673124360 0.245450420 0.329200970
0.687798970 0.344013620 0.554845010
0.122880670 0.493513320 0.736423680
0.342595510 0.536790020 0.849478730
0.383924000 0.708587650 0.346945020
0.599978370 0.701595990 0.274756170
0.566563040 0.686073210 0.512384100
0.334927320 0.730934560 0.599129500
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)
0.46799963 0.23977246 0.47502235
0.56050374 0.47265132 0.37001722
0.33162086 0.37613109 0.66077973
0.28512930 0.63487813 0.61834542
0.32862200 0.24442032 0.55959184
0.60258648 0.32420843 0.43404852
0.27096813 0.51761118 0.71989733
0.51628553 0.63588492 0.37907611
0.32040331 0.12366070 0.64487100
0.21417491 0.25634061 0.46624531
0.67312436 0.24545042 0.32920097
0.68779897 0.34401362 0.55484501
0.12288067 0.49351332 0.73642368
0.34259551 0.53679002 0.84947873
0.38392400 0.70858765 0.34694502
0.59997837 0.70159599 0.27475617
0.56656304 0.68607321 0.51238410
0.33492732 0.73093456 0.59912950
position of ions in cartesian coordinates (Angst):
4.67999630 2.39772460 4.75022350
5.60503740 4.72651320 3.70017220
3.31620860 3.76131090 6.60779730
2.85129300 6.34878130 6.18345420
3.28622000 2.44420320 5.59591840
6.02586480 3.24208430 4.34048520
2.70968130 5.17611180 7.19897330
5.16285530 6.35884920 3.79076110
3.20403310 1.23660700 6.44871000
2.14174910 2.56340610 4.66245310
6.73124360 2.45450420 3.29200970
6.87798970 3.44013620 5.54845010
1.22880670 4.93513320 7.36423680
3.42595510 5.36790020 8.49478730
3.83924000 7.08587650 3.46945020
5.99978370 7.01595990 2.74756170
5.66563040 6.86073210 5.12384100
3.34927320 7.30934560 5.99129500
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1337
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3646008E+03 (-0.1426094E+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 = 872.86789149
-Hartree energ DENC = -2672.86924580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57907519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00926768
eigenvalues EBANDS = -267.71097033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.60083622 eV
energy without entropy = 364.59156854 energy(sigma->0) = 364.59774699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3608714E+03 (-0.3477774E+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 = 872.86789149
-Hartree energ DENC = -2672.86924580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57907519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00326465
eigenvalues EBANDS = -628.57637577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.72942776 eV
energy without entropy = 3.72616311 energy(sigma->0) = 3.72833954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9844990E+02 (-0.9810541E+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 = 872.86789149
-Hartree energ DENC = -2672.86924580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57907519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03783888
eigenvalues EBANDS = -727.06084524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.72046748 eV
energy without entropy = -94.75830636 energy(sigma->0) = -94.73308044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4518841E+01 (-0.4501160E+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 = 872.86789149
-Hartree energ DENC = -2672.86924580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57907519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03837837
eigenvalues EBANDS = -731.58022608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.23930884 eV
energy without entropy = -99.27768721 energy(sigma->0) = -99.25210163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9087925E-01 (-0.9081990E-01)
number of electron 50.0000017 magnetization
augmentation part 2.6716946 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27386E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2672.86924580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.57907519
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03827677
eigenvalues EBANDS = -731.67100374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.33018809 eV
energy without entropy = -99.36846486 energy(sigma->0) = -99.34294702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8697521E+01 (-0.3104221E+01)
number of electron 50.0000013 magnetization
augmentation part 2.1032738 magnetization
Broyden mixing:
rms(total) = 0.11559E+01 rms(broyden)= 0.11555E+01
rms(prec ) = 0.12906E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2775.77201747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.26924306
PAW double counting = 3099.36322225 -3037.77668836
entropy T*S EENTRO = 0.02350687
eigenvalues EBANDS = -625.24297603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63266698 eV
energy without entropy = -90.65617386 energy(sigma->0) = -90.64050261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8278544E+00 (-0.1792701E+00)
number of electron 50.0000011 magnetization
augmentation part 2.0203279 magnetization
Broyden mixing:
rms(total) = 0.48676E+00 rms(broyden)= 0.48669E+00
rms(prec ) = 0.59471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
1.1230 1.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2800.11521634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.21890759
PAW double counting = 4680.76618875 -4619.28937434
entropy T*S EENTRO = 0.02238222
eigenvalues EBANDS = -601.91074311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80481255 eV
energy without entropy = -89.82719477 energy(sigma->0) = -89.81227329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3880506E+00 (-0.6508768E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0437237 magnetization
Broyden mixing:
rms(total) = 0.16642E+00 rms(broyden)= 0.16640E+00
rms(prec ) = 0.22788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
2.1695 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2814.86754714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.44260291
PAW double counting = 5403.45521545 -5341.97919281
entropy T*S EENTRO = 0.01978759
eigenvalues EBANDS = -587.99067063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41676194 eV
energy without entropy = -89.43654953 energy(sigma->0) = -89.42335781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8320549E-01 (-0.1308571E-01)
number of electron 50.0000013 magnetization
augmentation part 2.0455283 magnetization
Broyden mixing:
rms(total) = 0.44724E-01 rms(broyden)= 0.44697E-01
rms(prec ) = 0.87525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
2.3738 1.0919 1.0919 1.3711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2830.43824845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43110522
PAW double counting = 5691.64621037 -5630.22675734
entropy T*S EENTRO = 0.01967800
eigenvalues EBANDS = -573.26858693
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33355645 eV
energy without entropy = -89.35323445 energy(sigma->0) = -89.34011578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6621352E-02 (-0.3602667E-02)
number of electron 50.0000013 magnetization
augmentation part 2.0368451 magnetization
Broyden mixing:
rms(total) = 0.30705E-01 rms(broyden)= 0.30692E-01
rms(prec ) = 0.55454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
2.2438 2.2438 0.9226 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2838.19562189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77116602
PAW double counting = 5736.76814230 -5675.36224976
entropy T*S EENTRO = 0.02121617
eigenvalues EBANDS = -565.83263062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32693510 eV
energy without entropy = -89.34815127 energy(sigma->0) = -89.33400715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4186448E-02 (-0.7829066E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0401430 magnetization
Broyden mixing:
rms(total) = 0.11682E-01 rms(broyden)= 0.11675E-01
rms(prec ) = 0.31497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
2.5756 2.2178 1.0168 1.0168 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2840.00502414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75208708
PAW double counting = 5682.68725276 -5621.25084879
entropy T*S EENTRO = 0.02113089
eigenvalues EBANDS = -564.03876203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33112155 eV
energy without entropy = -89.35225243 energy(sigma->0) = -89.33816517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2412481E-02 (-0.2627074E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0402553 magnetization
Broyden mixing:
rms(total) = 0.10205E-01 rms(broyden)= 0.10203E-01
rms(prec ) = 0.22404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5899
2.7329 2.7329 0.9462 1.1924 1.1924 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2842.29178607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82592237
PAW double counting = 5684.32593082 -5622.88406698
entropy T*S EENTRO = 0.02097323
eigenvalues EBANDS = -561.83355008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33353403 eV
energy without entropy = -89.35450726 energy(sigma->0) = -89.34052510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.3977933E-02 (-0.2091991E-03)
number of electron 50.0000013 magnetization
augmentation part 2.0410087 magnetization
Broyden mixing:
rms(total) = 0.78379E-02 rms(broyden)= 0.78345E-02
rms(prec ) = 0.13831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6184
3.2759 2.4280 2.0217 0.9226 1.0850 1.0850 1.0647 1.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2843.82414962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83028718
PAW double counting = 5666.95661883 -5605.50462476
entropy T*S EENTRO = 0.02153909
eigenvalues EBANDS = -560.32022536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33751196 eV
energy without entropy = -89.35905105 energy(sigma->0) = -89.34469166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2231688E-02 (-0.6325496E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0398145 magnetization
Broyden mixing:
rms(total) = 0.43388E-02 rms(broyden)= 0.43377E-02
rms(prec ) = 0.83400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
4.0703 2.6659 2.1437 0.9314 1.1212 1.1299 1.1299 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2844.82599017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86325415
PAW double counting = 5678.91841209 -5617.46826280
entropy T*S EENTRO = 0.02167974
eigenvalues EBANDS = -559.35187935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.33974365 eV
energy without entropy = -89.36142339 energy(sigma->0) = -89.34697023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2499123E-02 (-0.8225872E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0395918 magnetization
Broyden mixing:
rms(total) = 0.38686E-02 rms(broyden)= 0.38646E-02
rms(prec ) = 0.60365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
5.0620 2.6094 2.1880 1.4305 0.9283 1.0214 1.1200 1.1200 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.21021371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86040918
PAW double counting = 5675.54687115 -5614.09619302
entropy T*S EENTRO = 0.02175017
eigenvalues EBANDS = -558.96790922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34224277 eV
energy without entropy = -89.36399294 energy(sigma->0) = -89.34949283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.8859020E-03 (-0.2005714E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0395687 magnetization
Broyden mixing:
rms(total) = 0.20201E-02 rms(broyden)= 0.20191E-02
rms(prec ) = 0.34749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7177
5.2366 2.5122 2.5122 1.1140 1.1140 1.0891 1.0891 1.1834 1.1834 0.8484
1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.32807621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86014135
PAW double counting = 5677.25318465 -5615.80251973
entropy T*S EENTRO = 0.02196667
eigenvalues EBANDS = -558.85086808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34312867 eV
energy without entropy = -89.36509534 energy(sigma->0) = -89.35045090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.6768472E-03 (-0.1682576E-04)
number of electron 50.0000013 magnetization
augmentation part 2.0396119 magnetization
Broyden mixing:
rms(total) = 0.19925E-02 rms(broyden)= 0.19910E-02
rms(prec ) = 0.29775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8433
6.3076 2.9868 2.4036 2.0118 1.0442 1.0442 1.1731 1.1731 1.0948 1.0948
0.9274 0.8582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.39261139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86064539
PAW double counting = 5678.76098959 -5617.31068142
entropy T*S EENTRO = 0.02192984
eigenvalues EBANDS = -558.78712022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34380552 eV
energy without entropy = -89.36573536 energy(sigma->0) = -89.35111547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.5350314E-03 (-0.9638234E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0399130 magnetization
Broyden mixing:
rms(total) = 0.12313E-02 rms(broyden)= 0.12307E-02
rms(prec ) = 0.16980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8651
6.8025 3.4916 2.5274 2.0812 1.0562 1.0562 1.2008 1.1145 1.1145 0.9404
0.9707 0.9452 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.33175491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85394616
PAW double counting = 5676.56914824 -5615.11836636
entropy T*S EENTRO = 0.02189024
eigenvalues EBANDS = -558.84224661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34434055 eV
energy without entropy = -89.36623079 energy(sigma->0) = -89.35163730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1435834E-03 (-0.3333582E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0398959 magnetization
Broyden mixing:
rms(total) = 0.76099E-03 rms(broyden)= 0.76027E-03
rms(prec ) = 0.10302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8913
6.9666 3.8483 2.5685 2.2732 1.6617 1.0155 1.0155 1.1394 1.1394 1.0879
1.0879 0.9113 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.33344041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85378665
PAW double counting = 5677.06522766 -5615.61446508
entropy T*S EENTRO = 0.02195783
eigenvalues EBANDS = -558.84059347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34448413 eV
energy without entropy = -89.36644197 energy(sigma->0) = -89.35180341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1240816E-03 (-0.2579149E-05)
number of electron 50.0000013 magnetization
augmentation part 2.0398138 magnetization
Broyden mixing:
rms(total) = 0.52411E-03 rms(broyden)= 0.52357E-03
rms(prec ) = 0.68678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9027
7.3129 4.1794 2.6794 2.3983 1.8923 1.1103 1.1103 1.0455 1.0455 0.9322
0.8719 0.9902 0.9902 0.9910 0.9910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.32741044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85385262
PAW double counting = 5677.58233825 -5616.13176292
entropy T*S EENTRO = 0.02202038
eigenvalues EBANDS = -558.84668879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34460822 eV
energy without entropy = -89.36662859 energy(sigma->0) = -89.35194834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3420658E-04 (-0.5699570E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0397487 magnetization
Broyden mixing:
rms(total) = 0.48938E-03 rms(broyden)= 0.48933E-03
rms(prec ) = 0.61729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9156
7.6807 4.4255 2.7753 2.4904 1.9153 0.9798 0.9798 1.1259 1.1259 1.1525
1.1525 1.1804 1.0575 0.9413 0.8334 0.8334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.33330912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85437069
PAW double counting = 5677.54805994 -5616.09757195
entropy T*S EENTRO = 0.02201106
eigenvalues EBANDS = -558.84124572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34464242 eV
energy without entropy = -89.36665348 energy(sigma->0) = -89.35197944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.1778906E-04 (-0.3467109E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0397321 magnetization
Broyden mixing:
rms(total) = 0.22104E-03 rms(broyden)= 0.22086E-03
rms(prec ) = 0.28736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
7.7099 4.5620 2.7696 2.5553 1.9738 1.0076 1.0076 1.1384 1.1384 1.3136
1.1088 1.1088 1.0446 0.9530 0.8810 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.32814880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85418111
PAW double counting = 5677.27170093 -5615.82113490
entropy T*S EENTRO = 0.02198911
eigenvalues EBANDS = -558.84629034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34466021 eV
energy without entropy = -89.36664932 energy(sigma->0) = -89.35198991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7927948E-05 (-0.2326676E-06)
number of electron 50.0000013 magnetization
augmentation part 2.0397321 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 872.86789149
-Hartree energ DENC = -2845.32089925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85381254
PAW double counting = 5677.04093199 -5615.59024197
entropy T*S EENTRO = 0.02198055
eigenvalues EBANDS = -558.85329468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.34466814 eV
energy without entropy = -89.36664869 energy(sigma->0) = -89.35199499
--------------------------------------------------------------------------------------------------------
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 -79.6783 2 -79.5404 3 -79.4305 4 -79.9642 5 -93.1149
6 -93.1381 7 -92.8519 8 -92.9761 9 -39.7674 10 -39.7556
11 -39.6258 12 -39.5860 13 -39.2362 14 -39.4589 15 -39.8875
16 -39.2823 17 -39.6852 18 -43.4859
E-fermi : -5.6366 XC(G=0): -2.6605 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1208 2.00000
2 -23.9268 2.00000
3 -23.3353 2.00000
4 -23.1253 2.00000
5 -14.0526 2.00000
6 -13.4256 2.00000
7 -12.7701 2.00000
8 -11.5740 2.00000
9 -10.5173 2.00000
10 -9.7604 2.00000
11 -9.3708 2.00000
12 -9.1756 2.00000
13 -8.8681 2.00000
14 -8.5506 2.00000
15 -8.4243 2.00000
16 -8.0684 2.00000
17 -7.6971 2.00000
18 -7.4529 2.00000
19 -7.1729 2.00000
20 -6.8781 2.00000
21 -6.8707 2.00000
22 -6.3297 2.00001
23 -6.1939 2.00059
24 -5.9675 2.04117
25 -5.7857 1.94937
26 -0.6874 -0.00000
27 -0.1279 0.00000
28 0.3151 0.00000
29 0.5901 0.00000
30 0.7415 0.00000
31 1.1035 0.00000
32 1.3413 0.00000
33 1.4064 0.00000
34 1.4800 0.00000
35 1.7116 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1211 2.00000
2 -23.9274 2.00000
3 -23.3358 2.00000
4 -23.1258 2.00000
5 -14.0529 2.00000
6 -13.4260 2.00000
7 -12.7703 2.00000
8 -11.5745 2.00000
9 -10.5168 2.00000
10 -9.7602 2.00000
11 -9.3731 2.00000
12 -9.1763 2.00000
13 -8.8680 2.00000
14 -8.5500 2.00000
15 -8.4243 2.00000
16 -8.0690 2.00000
17 -7.6986 2.00000
18 -7.4540 2.00000
19 -7.1743 2.00000
20 -6.8797 2.00000
21 -6.8722 2.00000
22 -6.3306 2.00001
23 -6.1946 2.00058
24 -5.9630 2.04320
25 -5.7913 1.96576
26 -0.6758 -0.00000
27 -0.1163 0.00000
28 0.5041 0.00000
29 0.6400 0.00000
30 0.7439 0.00000
31 0.8624 0.00000
32 1.1998 0.00000
33 1.4037 0.00000
34 1.5552 0.00000
35 1.6417 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1213 2.00000
2 -23.9274 2.00000
3 -23.3357 2.00000
4 -23.1258 2.00000
5 -14.0515 2.00000
6 -13.4261 2.00000
7 -12.7732 2.00000
8 -11.5750 2.00000
9 -10.5131 2.00000
10 -9.7590 2.00000
11 -9.3709 2.00000
12 -9.1806 2.00000
13 -8.8672 2.00000
14 -8.5531 2.00000
15 -8.4277 2.00000
16 -8.0699 2.00000
17 -7.6995 2.00000
18 -7.4537 2.00000
19 -7.1749 2.00000
20 -6.8772 2.00000
21 -6.8648 2.00000
22 -6.3313 2.00001
23 -6.1949 2.00057
24 -5.9642 2.04266
25 -5.7839 1.94401
26 -0.6837 -0.00000
27 -0.1604 0.00000
28 0.3906 0.00000
29 0.6191 0.00000
30 0.7115 0.00000
31 0.9964 0.00000
32 1.1648 0.00000
33 1.3851 0.00000
34 1.4626 0.00000
35 1.6655 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1213 2.00000
2 -23.9274 2.00000
3 -23.3358 2.00000
4 -23.1257 2.00000
5 -14.0529 2.00000
6 -13.4257 2.00000
7 -12.7705 2.00000
8 -11.5748 2.00000
9 -10.5171 2.00000
10 -9.7610 2.00000
11 -9.3720 2.00000
12 -9.1756 2.00000
13 -8.8686 2.00000
14 -8.5508 2.00000
15 -8.4243 2.00000
16 -8.0689 2.00000
17 -7.6978 2.00000
18 -7.4539 2.00000
19 -7.1754 2.00000
20 -6.8774 2.00000
21 -6.8713 2.00000
22 -6.3308 2.00001
23 -6.1941 2.00058
24 -5.9680 2.04093
25 -5.7878 1.95565
26 -0.6770 -0.00000
27 -0.1106 0.00000
28 0.4371 0.00000
29 0.5667 0.00000
30 0.7486 0.00000
31 0.9861 0.00000
32 1.1895 0.00000
33 1.4871 0.00000
34 1.5039 0.00000
35 1.6107 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1211 2.00000
2 -23.9274 2.00000
3 -23.3358 2.00000
4 -23.1257 2.00000
5 -14.0515 2.00000
6 -13.4262 2.00000
7 -12.7732 2.00000
8 -11.5748 2.00000
9 -10.5123 2.00000
10 -9.7586 2.00000
11 -9.3728 2.00000
12 -9.1809 2.00000
13 -8.8666 2.00000
14 -8.5519 2.00000
15 -8.4273 2.00000
16 -8.0699 2.00000
17 -7.7002 2.00000
18 -7.4538 2.00000
19 -7.1758 2.00000
20 -6.8780 2.00000
21 -6.8654 2.00000
22 -6.3314 2.00001
23 -6.1950 2.00057
24 -5.9588 2.04512
25 -5.7887 1.95839
26 -0.6798 -0.00000
27 -0.1420 0.00000
28 0.5541 0.00000
29 0.6357 0.00000
30 0.8344 0.00000
31 0.9168 0.00000
32 1.0873 0.00000
33 1.2953 0.00000
34 1.5127 0.00000
35 1.5441 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1211 2.00000
2 -23.9273 2.00000
3 -23.3357 2.00000
4 -23.1259 2.00000
5 -14.0515 2.00000
6 -13.4260 2.00000
7 -12.7731 2.00000
8 -11.5751 2.00000
9 -10.5126 2.00000
10 -9.7593 2.00000
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12 -9.1803 2.00000
13 -8.8671 2.00000
14 -8.5526 2.00000
15 -8.4272 2.00000
16 -8.0698 2.00000
17 -7.6996 2.00000
18 -7.4539 2.00000
19 -7.1766 2.00000
20 -6.8762 2.00000
21 -6.8643 2.00000
22 -6.3317 2.00001
23 -6.1944 2.00058
24 -5.9637 2.04289
25 -5.7848 1.94673
26 -0.6664 -0.00000
27 -0.1667 0.00000
28 0.4331 0.00000
29 0.6910 0.00000
30 0.8108 0.00000
31 0.9176 0.00000
32 1.0348 0.00000
33 1.2869 0.00000
34 1.5704 0.00000
35 1.6838 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1211 2.00000
2 -23.9274 2.00000
3 -23.3357 2.00000
4 -23.1258 2.00000
5 -14.0529 2.00000
6 -13.4258 2.00000
7 -12.7705 2.00000
8 -11.5747 2.00000
9 -10.5162 2.00000
10 -9.7605 2.00000
11 -9.3739 2.00000
12 -9.1760 2.00000
13 -8.8679 2.00000
14 -8.5496 2.00000
15 -8.4239 2.00000
16 -8.0689 2.00000
17 -7.6986 2.00000
18 -7.4542 2.00000
19 -7.1762 2.00000
20 -6.8781 2.00000
21 -6.8715 2.00000
22 -6.3309 2.00001
23 -6.1942 2.00058
24 -5.9628 2.04331
25 -5.7926 1.96949
26 -0.6672 -0.00000
27 -0.1056 0.00000
28 0.5755 0.00000
29 0.6577 0.00000
30 0.8359 0.00000
31 0.8987 0.00000
32 1.2215 0.00000
33 1.2564 0.00000
34 1.4529 0.00000
35 1.5755 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1208 2.00000
2 -23.9269 2.00000
3 -23.3354 2.00000
4 -23.1253 2.00000
5 -14.0513 2.00000
6 -13.4259 2.00000
7 -12.7729 2.00000
8 -11.5747 2.00000
9 -10.5116 2.00000
10 -9.7586 2.00000
11 -9.3732 2.00000
12 -9.1802 2.00000
13 -8.8662 2.00000
14 -8.5511 2.00000
15 -8.4264 2.00000
16 -8.0694 2.00000
17 -7.6999 2.00000
18 -7.4535 2.00000
19 -7.1768 2.00000
20 -6.8762 2.00000
21 -6.8641 2.00000
22 -6.3314 2.00001
23 -6.1940 2.00059
24 -5.9579 2.04554
25 -5.7896 1.96105
26 -0.6645 -0.00000
27 -0.1452 0.00000
28 0.5685 0.00000
29 0.6155 0.00000
30 0.8925 0.00000
31 0.9931 0.00000
32 1.2185 0.00000
33 1.3376 0.00000
34 1.4927 0.00000
35 1.5584 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
13.678 -16.759 -0.041 -0.022 0.004 0.052 0.027 -0.005
-16.759 20.564 0.053 0.028 -0.005 -0.067 -0.035 0.007
-0.041 0.053 -10.243 0.011 -0.037 12.652 -0.015 0.049
-0.022 0.028 0.011 -10.244 0.060 -0.015 12.654 -0.080
0.004 -0.005 -0.037 0.060 -10.348 0.049 -0.080 12.793
0.052 -0.067 12.652 -0.015 0.049 -15.547 0.020 -0.066
0.027 -0.035 -0.015 12.654 -0.080 0.020 -15.548 0.108
-0.005 0.007 0.049 -0.080 12.793 -0.066 0.108 -15.735
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.147 0.077 -0.016 0.060 0.031 -0.006
0.581 0.142 0.134 0.070 -0.013 0.027 0.014 -0.002
0.147 0.134 2.269 -0.020 0.072 0.279 -0.015 0.050
0.077 0.070 -0.020 2.298 -0.122 -0.014 0.286 -0.082
-0.016 -0.013 0.072 -0.122 2.481 0.050 -0.083 0.423
0.060 0.027 0.279 -0.014 0.050 0.039 -0.004 0.014
0.031 0.014 -0.015 0.286 -0.083 -0.004 0.041 -0.023
-0.006 -0.002 0.050 -0.082 0.423 0.014 -0.023 0.080
------------------------ 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 -47.44522 1042.64783 -122.33675 -81.07859 -53.46652 -594.37151
Hartree 718.99668 1438.80676 687.52438 -60.96446 -18.14035 -430.86005
E(xc) -203.66454 -202.65482 -203.84621 0.01621 -0.02176 -0.34758
Local -1258.61379 -3026.75530 -1159.07181 146.47654 66.10541 1012.73773
n-local 16.19389 16.94129 16.43523 -0.41875 -2.20637 0.24875
augment 7.79742 6.08612 8.30765 -0.24149 0.40025 0.46107
Kinetic 754.49674 707.94548 763.74575 -2.91160 6.27640 11.01036
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7057702 -9.4495904 -1.7086997 0.8778469 -1.0529413 -1.1212234
in kB -7.5394784 -15.1399194 -2.7376399 1.4064664 -1.6869987 -1.7963988
external PRESSURE = -8.4723459 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
-----------------------------------------------------------------------------------------------
-.305E+02 0.179E+03 0.643E+02 0.322E+02 -.196E+03 -.733E+02 -.158E+01 0.168E+02 0.880E+01 -.144E-03 -.501E-03 0.819E-04
-.738E+02 -.471E+02 0.132E+03 0.764E+02 0.453E+02 -.147E+03 -.346E+01 0.229E+01 0.145E+02 -.454E-04 0.349E-03 0.138E-03
0.204E+02 0.560E+02 -.128E+03 -.841E+01 -.584E+02 0.137E+03 -.119E+02 0.201E+01 -.880E+01 -.224E-03 -.103E-04 0.242E-03
0.778E+02 -.163E+03 0.231E+02 -.914E+02 0.162E+03 -.430E+02 0.156E+02 0.676E+01 0.170E+02 -.184E-03 0.102E-03 0.501E-03
0.120E+03 0.131E+03 -.197E+01 -.122E+03 -.133E+03 0.173E+01 0.237E+01 0.255E+01 0.902E+00 -.240E-03 -.194E-03 0.248E-03
-.162E+03 0.612E+02 0.203E+02 0.165E+03 -.630E+02 -.192E+02 -.361E+01 0.260E+01 -.135E+01 0.225E-03 -.489E-03 0.246E-03
0.802E+02 -.244E+02 -.158E+03 -.818E+02 0.256E+02 0.160E+03 0.108E+01 -.349E+01 -.762E+00 -.683E-04 0.747E-04 0.380E-04
0.235E+01 -.124E+03 0.458E+02 0.230E+01 0.131E+03 -.464E+02 -.336E+01 -.752E+01 0.318E+00 -.156E-03 0.646E-03 0.942E-04
0.119E+02 0.424E+02 -.260E+02 -.121E+02 -.451E+02 0.279E+02 0.171E+00 0.258E+01 -.188E+01 -.668E-04 -.816E-04 0.335E-04
0.444E+02 0.121E+02 0.286E+02 -.470E+02 -.119E+02 -.307E+02 0.247E+01 -.278E+00 0.202E+01 -.519E-04 -.460E-04 0.520E-04
-.328E+02 0.275E+02 0.325E+02 0.343E+02 -.291E+02 -.348E+02 -.151E+01 0.170E+01 0.225E+01 0.375E-04 -.882E-04 -.498E-05
-.416E+02 0.261E+01 -.315E+02 0.434E+02 -.215E+01 0.340E+02 -.180E+01 -.411E+00 -.256E+01 0.588E-04 -.248E-04 0.491E-04
0.491E+02 0.187E+01 -.191E+02 -.518E+02 -.223E+01 0.195E+02 0.297E+01 0.495E+00 -.302E+00 -.310E-05 -.174E-04 0.214E-04
-.117E+02 -.104E+02 -.477E+02 0.132E+02 0.109E+02 0.504E+02 -.151E+01 -.342E+00 -.271E+01 -.326E-04 0.196E-04 -.935E-05
0.247E+02 -.265E+02 0.222E+02 -.268E+02 0.268E+02 -.226E+02 0.228E+01 -.148E+01 0.667E+00 0.274E-04 0.682E-04 0.239E-04
-.227E+02 -.271E+02 0.306E+02 0.246E+02 0.284E+02 -.328E+02 -.173E+01 -.138E+01 0.216E+01 -.290E-04 0.726E-04 0.247E-04
-.246E+02 -.284E+02 -.237E+02 0.253E+02 0.293E+02 0.261E+02 -.110E+01 -.966E+00 -.257E+01 -.452E-04 0.528E-04 -.165E-04
-.242E+02 -.808E+02 0.743E+01 0.247E+02 0.813E+02 -.742E+01 -.228E+01 -.465E+01 0.109E+01 -.219E-04 0.356E-04 0.452E-04
-----------------------------------------------------------------------------------------------
0.698E+01 -.173E+02 -.288E+02 0.249E-13 0.156E-12 -.560E-13 -.698E+01 0.173E+02 0.288E+02 -.962E-03 -.318E-04 0.181E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68000 2.39772 4.75022 0.133394 -0.187989 -0.159027
5.60504 4.72651 3.70017 -0.812811 0.480148 0.185045
3.31621 3.76131 6.60780 0.057241 -0.389638 -0.402944
2.85129 6.34878 6.18345 1.986482 5.952386 -2.884831
3.28622 2.44420 5.59592 -0.000373 0.813467 0.664716
6.02586 3.24208 4.34049 -0.228143 0.728495 -0.264588
2.70968 5.17611 7.19897 -0.572922 -2.334209 1.843859
5.16286 6.35885 3.79076 1.287698 0.053817 -0.211182
3.20403 1.23661 6.44871 -0.019412 -0.163980 -0.008971
2.14175 2.56341 4.66245 -0.100463 -0.050848 -0.098636
6.73124 2.45450 3.29201 -0.057076 0.123583 0.021903
6.87799 3.44014 5.54845 -0.036573 0.052061 -0.043032
1.22881 4.93513 7.36424 0.269851 0.139668 0.100610
3.42596 5.36790 8.49479 -0.058020 0.157236 -0.020322
3.83924 7.08588 3.46945 0.125701 -1.140401 0.334278
5.99978 7.01596 2.74756 0.161057 -0.073375 -0.043683
5.66563 6.86073 5.12384 -0.317235 -0.075183 -0.109792
3.34927 7.30935 5.99129 -1.818400 -4.085237 1.096595
-----------------------------------------------------------------------------------
total drift: 0.002406 -0.013867 -0.001259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3446681391 eV
energy without entropy= -89.3666486912 energy(sigma->0) = -89.35199499
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.981 0.005 4.222
2 1.231 2.945 0.004 4.181
3 1.234 2.969 0.004 4.208
4 1.232 2.952 0.006 4.190
5 0.672 0.956 0.305 1.933
6 0.670 0.939 0.295 1.904
7 0.673 0.986 0.349 2.008
8 0.676 0.936 0.183 1.795
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.152
15 0.143 0.001 0.000 0.144
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.117 0.003 0.000 0.120
--------------------------------------------------
tot 9.10 15.67 1.15 25.92
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 166.734
User time (sec): 165.839
System time (sec): 0.896
Elapsed time (sec): 166.817
Maximum memory used (kb): 895844.
Average memory used (kb): N/A
Minor page faults: 158991
Major page faults: 0
Voluntary context switches: 3602