./iterations/neb0_image01_iter24_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:34:56
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 0.242 0.472- 6 1.64 5 1.64
2 0.555 0.476 0.367- 6 1.65 8 1.65
3 0.333 0.379 0.659- 5 1.64 7 1.65
4 0.271 0.646 0.624- 18 0.95 7 1.66
5 0.328 0.250 0.558- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.600 0.331 0.431- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.267 0.515 0.726- 13 1.48 14 1.50 3 1.65 4 1.66
8 0.529 0.639 0.372- 16 1.48 17 1.49 15 1.50 2 1.65
9 0.318 0.125 0.639- 5 1.49
10 0.214 0.262 0.462- 5 1.49
11 0.674 0.250 0.330- 6 1.49
12 0.685 0.350 0.553- 6 1.50
13 0.123 0.490 0.746- 7 1.48
14 0.342 0.534 0.854- 7 1.50
15 0.388 0.679 0.341- 8 1.50
16 0.614 0.705 0.270- 8 1.48
17 0.560 0.688 0.510- 8 1.49
18 0.342 0.709 0.617- 4 0.95
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)
0.468136250 0.242459970 0.471579830
0.554966580 0.475966460 0.367316610
0.332737490 0.379238740 0.658996280
0.271272550 0.645727840 0.624260900
0.328210470 0.249845320 0.557653060
0.600380640 0.330886410 0.431203520
0.267405260 0.514801630 0.725712140
0.529172000 0.638845980 0.372201440
0.317502190 0.125257340 0.638997750
0.213804950 0.262156780 0.462423360
0.673894910 0.250409550 0.329923120
0.684704840 0.350202140 0.553229990
0.122639670 0.490467790 0.746208690
0.341613990 0.534243630 0.854135050
0.387775890 0.679495710 0.340884780
0.614363020 0.704696320 0.270274890
0.559808880 0.688453470 0.509534120
0.341696540 0.709362850 0.616522470
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)
0.46813625 0.24245997 0.47157983
0.55496658 0.47596646 0.36731661
0.33273749 0.37923874 0.65899628
0.27127255 0.64572784 0.62426090
0.32821047 0.24984532 0.55765306
0.60038064 0.33088641 0.43120352
0.26740526 0.51480163 0.72571214
0.52917200 0.63884598 0.37220144
0.31750219 0.12525734 0.63899775
0.21380495 0.26215678 0.46242336
0.67389491 0.25040955 0.32992312
0.68470484 0.35020214 0.55322999
0.12263967 0.49046779 0.74620869
0.34161399 0.53424363 0.85413505
0.38777589 0.67949571 0.34088478
0.61436302 0.70469632 0.27027489
0.55980888 0.68845347 0.50953412
0.34169654 0.70936285 0.61652247
position of ions in cartesian coordinates (Angst):
4.68136250 2.42459970 4.71579830
5.54966580 4.75966460 3.67316610
3.32737490 3.79238740 6.58996280
2.71272550 6.45727840 6.24260900
3.28210470 2.49845320 5.57653060
6.00380640 3.30886410 4.31203520
2.67405260 5.14801630 7.25712140
5.29172000 6.38845980 3.72201440
3.17502190 1.25257340 6.38997750
2.13804950 2.62156780 4.62423360
6.73894910 2.50409550 3.29923120
6.84704840 3.50202140 5.53229990
1.22639670 4.90467790 7.46208690
3.41613990 5.34243630 8.54135050
3.87775890 6.79495710 3.40884780
6.14363020 7.04696320 2.70274890
5.59808880 6.88453470 5.09534120
3.41696540 7.09362850 6.16522470
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658362E+03 (-0.1429603E+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 = 862.95582996
-Hartree energ DENC = -2657.97315538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81686858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00069073
eigenvalues EBANDS = -271.68742182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.83624860 eV
energy without entropy = 365.83693933 energy(sigma->0) = 365.83647885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3636446E+03 (-0.3514249E+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 = 862.95582996
-Hartree energ DENC = -2657.97315538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81686858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00334167
eigenvalues EBANDS = -635.33600780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.19169502 eV
energy without entropy = 2.18835335 energy(sigma->0) = 2.19058113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9785850E+02 (-0.9752465E+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 = 862.95582996
-Hartree energ DENC = -2657.97315538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81686858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02256212
eigenvalues EBANDS = -733.21372621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66680294 eV
energy without entropy = -95.68936506 energy(sigma->0) = -95.67432365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4485423E+01 (-0.4475420E+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 = 862.95582996
-Hartree energ DENC = -2657.97315538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81686858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03109466
eigenvalues EBANDS = -737.70768128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15222548 eV
energy without entropy = -100.18332013 energy(sigma->0) = -100.16259036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8857563E-01 (-0.8853177E-01)
number of electron 50.0000014 magnetization
augmentation part 2.6814887 magnetization
Broyden mixing:
rms(total) = 0.22152E+01 rms(broyden)= 0.22142E+01
rms(prec ) = 0.27273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2657.97315538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81686858
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03059421
eigenvalues EBANDS = -737.79575647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24080111 eV
energy without entropy = -100.27139532 energy(sigma->0) = -100.25099918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8641322E+01 (-0.3124330E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1174105 magnetization
Broyden mixing:
rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01
rms(prec ) = 0.12960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1622
1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2760.92349686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58526739
PAW double counting = 3091.20663628 -3029.62548735
entropy T*S EENTRO = 0.02039813
eigenvalues EBANDS = -631.45377739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59947864 eV
energy without entropy = -91.61987678 energy(sigma->0) = -91.60627802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8030542E+00 (-0.1828846E+00)
number of electron 50.0000015 magnetization
augmentation part 2.0297846 magnetization
Broyden mixing:
rms(total) = 0.48247E+00 rms(broyden)= 0.48240E+00
rms(prec ) = 0.58917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
1.1451 1.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2786.74699938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65457885
PAW double counting = 4691.26251093 -4629.79485770
entropy T*S EENTRO = 0.01928664
eigenvalues EBANDS = -606.78192494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79642445 eV
energy without entropy = -90.81571109 energy(sigma->0) = -90.80285333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3801416E+00 (-0.5545315E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0525843 magnetization
Broyden mixing:
rms(total) = 0.16926E+00 rms(broyden)= 0.16925E+00
rms(prec ) = 0.23011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.2025 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2801.52674506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88288500
PAW double counting = 5385.63282114 -5324.16754342
entropy T*S EENTRO = 0.01850434
eigenvalues EBANDS = -592.84718600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41628283 eV
energy without entropy = -90.43478718 energy(sigma->0) = -90.42245095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8654559E-01 (-0.1401779E-01)
number of electron 50.0000014 magnetization
augmentation part 2.0559685 magnetization
Broyden mixing:
rms(total) = 0.43373E-01 rms(broyden)= 0.43349E-01
rms(prec ) = 0.85447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5094
2.3629 1.1072 1.1072 1.4604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2817.62267009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92353784
PAW double counting = 5689.11851550 -5627.70992108
entropy T*S EENTRO = 0.01833717
eigenvalues EBANDS = -577.64851774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32973724 eV
energy without entropy = -90.34807442 energy(sigma->0) = -90.33584964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5663032E-02 (-0.4517434E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0452588 magnetization
Broyden mixing:
rms(total) = 0.31644E-01 rms(broyden)= 0.31630E-01
rms(prec ) = 0.53985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
2.2538 2.2538 0.9044 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2826.24400535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28715755
PAW double counting = 5721.86643773 -5660.47263112
entropy T*S EENTRO = 0.01826598
eigenvalues EBANDS = -569.37028016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32407421 eV
energy without entropy = -90.34234019 energy(sigma->0) = -90.33016287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3674156E-02 (-0.6562992E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0470070 magnetization
Broyden mixing:
rms(total) = 0.15027E-01 rms(broyden)= 0.15026E-01
rms(prec ) = 0.33548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.6523 1.9615 1.0776 1.0776 1.2204 1.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2827.34177671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24830104
PAW double counting = 5673.62711105 -5612.20332228
entropy T*S EENTRO = 0.01810151
eigenvalues EBANDS = -568.26714414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32774837 eV
energy without entropy = -90.34584988 energy(sigma->0) = -90.33378220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3509533E-02 (-0.7333880E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0517556 magnetization
Broyden mixing:
rms(total) = 0.12946E-01 rms(broyden)= 0.12935E-01
rms(prec ) = 0.23397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
2.6164 2.6164 0.9513 1.1288 1.1288 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2829.66744180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31298297
PAW double counting = 5668.96678438 -5607.52845796
entropy T*S EENTRO = 0.01792538
eigenvalues EBANDS = -566.02403202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33125790 eV
energy without entropy = -90.34918328 energy(sigma->0) = -90.33723303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2706769E-02 (-0.1510622E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0505192 magnetization
Broyden mixing:
rms(total) = 0.74557E-02 rms(broyden)= 0.74547E-02
rms(prec ) = 0.14702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
3.3318 2.5084 2.0616 0.9364 1.0892 1.0892 1.0823 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2830.63503822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30339779
PAW double counting = 5650.77572948 -5589.33487824
entropy T*S EENTRO = 0.01796360
eigenvalues EBANDS = -565.05212024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33396467 eV
energy without entropy = -90.35192827 energy(sigma->0) = -90.33995254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2973345E-02 (-0.1343724E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0492598 magnetization
Broyden mixing:
rms(total) = 0.56696E-02 rms(broyden)= 0.56667E-02
rms(prec ) = 0.91997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
4.3686 2.5028 2.3195 1.1351 1.1351 1.0447 0.9015 0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.07076962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33814223
PAW double counting = 5661.08762377 -5599.64694872
entropy T*S EENTRO = 0.01791556
eigenvalues EBANDS = -563.65388239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33693802 eV
energy without entropy = -90.35485357 energy(sigma->0) = -90.34290987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2098185E-02 (-0.3570346E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0482944 magnetization
Broyden mixing:
rms(total) = 0.42994E-02 rms(broyden)= 0.42982E-02
rms(prec ) = 0.64707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
5.0212 2.6394 2.3505 1.0631 1.0631 1.3748 1.0690 1.0690 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.58329500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35030364
PAW double counting = 5665.13902572 -5603.70114233
entropy T*S EENTRO = 0.01785984
eigenvalues EBANDS = -563.15276924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33903620 eV
energy without entropy = -90.35689605 energy(sigma->0) = -90.34498948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1388835E-02 (-0.6789493E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0500636 magnetization
Broyden mixing:
rms(total) = 0.33526E-02 rms(broyden)= 0.33487E-02
rms(prec ) = 0.47414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8490
5.8268 2.9381 2.5775 1.7667 1.0173 1.0173 1.1381 1.1381 1.0892 0.9558
0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.53921989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33727896
PAW double counting = 5660.30570716 -5598.86378212
entropy T*S EENTRO = 0.01781330
eigenvalues EBANDS = -563.18920361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34042504 eV
energy without entropy = -90.35823834 energy(sigma->0) = -90.34636280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7848186E-03 (-0.1221374E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0501369 magnetization
Broyden mixing:
rms(total) = 0.24424E-02 rms(broyden)= 0.24422E-02
rms(prec ) = 0.31468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8419
6.3759 2.9534 2.4007 2.1713 1.0174 1.0174 1.1215 1.1215 1.0441 1.0441
0.9605 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.60693924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33647722
PAW double counting = 5661.66075948 -5600.21891102
entropy T*S EENTRO = 0.01782267
eigenvalues EBANDS = -563.12140013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34120985 eV
energy without entropy = -90.35903252 energy(sigma->0) = -90.34715074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2294994E-03 (-0.6677681E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0499307 magnetization
Broyden mixing:
rms(total) = 0.11043E-02 rms(broyden)= 0.11035E-02
rms(prec ) = 0.15109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8974
6.8186 3.3785 2.3874 2.3874 1.0457 1.0457 1.4351 1.1355 1.1355 1.0632
1.0632 0.8849 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.56845861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33376123
PAW double counting = 5661.53878415 -5600.09675954
entropy T*S EENTRO = 0.01782256
eigenvalues EBANDS = -563.15757029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34143935 eV
energy without entropy = -90.35926192 energy(sigma->0) = -90.34738021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1974572E-03 (-0.2983376E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0496347 magnetization
Broyden mixing:
rms(total) = 0.33480E-03 rms(broyden)= 0.33388E-03
rms(prec ) = 0.53750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
7.3261 4.0292 2.6853 2.2543 1.7699 1.0157 1.0157 1.0921 1.0921 1.0755
1.0755 0.9698 0.8666 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.58888176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33523508
PAW double counting = 5663.51686333 -5602.07530543
entropy T*S EENTRO = 0.01781319
eigenvalues EBANDS = -563.13834238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34163681 eV
energy without entropy = -90.35945000 energy(sigma->0) = -90.34757454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5707586E-04 (-0.9856623E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0494877 magnetization
Broyden mixing:
rms(total) = 0.63942E-03 rms(broyden)= 0.63920E-03
rms(prec ) = 0.79217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.5169 4.1383 2.6000 2.0981 2.0981 1.0519 1.0519 1.1679 1.1679 1.2029
1.1694 1.1694 0.8936 0.9089 0.9089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.59930782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33607989
PAW double counting = 5664.01221262 -5602.57090851
entropy T*S EENTRO = 0.01781574
eigenvalues EBANDS = -563.12856696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34169389 eV
energy without entropy = -90.35950962 energy(sigma->0) = -90.34763247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4126538E-04 (-0.5949104E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0494692 magnetization
Broyden mixing:
rms(total) = 0.47116E-03 rms(broyden)= 0.47109E-03
rms(prec ) = 0.59917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9698
7.6662 4.5491 2.7234 2.7234 2.0925 1.6154 1.0285 1.0285 1.1255 1.1255
1.0915 1.0915 0.9361 0.9361 0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.59233610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33595615
PAW double counting = 5663.00667727 -5601.56548741
entropy T*S EENTRO = 0.01781787
eigenvalues EBANDS = -563.13534409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34173515 eV
energy without entropy = -90.35955302 energy(sigma->0) = -90.34767444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1326872E-04 (-0.4202022E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0495417 magnetization
Broyden mixing:
rms(total) = 0.26434E-03 rms(broyden)= 0.26422E-03
rms(prec ) = 0.33050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
7.6694 4.6191 2.7796 2.7796 1.9984 1.7941 1.1072 1.1072 1.0896 1.0896
1.1171 1.1171 1.0092 1.0092 0.8895 0.8895 0.8246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.57586839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33506730
PAW double counting = 5662.46534482 -5601.02393577
entropy T*S EENTRO = 0.01781342
eigenvalues EBANDS = -563.15115095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34174842 eV
energy without entropy = -90.35956185 energy(sigma->0) = -90.34768623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1975672E-05 (-0.3260845E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0495417 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.95582996
-Hartree energ DENC = -2832.57177865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33477155
PAW double counting = 5662.43797068 -5600.99648278
entropy T*S EENTRO = 0.01780865
eigenvalues EBANDS = -563.15502100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34175040 eV
energy without entropy = -90.35955904 energy(sigma->0) = -90.34768661
--------------------------------------------------------------------------------------------------------
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 -79.6453 2 -79.7284 3 -79.6467 4 -79.6715 5 -93.1368
6 -93.1305 7 -93.0184 8 -92.8418 9 -39.6730 10 -39.6432
11 -39.6216 12 -39.5932 13 -39.5340 14 -39.6226 15 -39.6482
16 -39.7602 17 -39.8759 18 -44.2137
E-fermi : -5.7714 XC(G=0): -2.6565 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2111 2.00000
2 -24.0195 2.00000
3 -23.6525 2.00000
4 -23.3206 2.00000
5 -14.0940 2.00000
6 -13.5167 2.00000
7 -12.7116 2.00000
8 -11.6485 2.00000
9 -10.5524 2.00000
10 -9.7861 2.00000
11 -9.4223 2.00000
12 -9.2705 2.00000
13 -8.9713 2.00000
14 -8.5543 2.00000
15 -8.4481 2.00000
16 -8.1754 2.00000
17 -7.8946 2.00000
18 -7.6273 2.00000
19 -7.1012 2.00000
20 -6.9132 2.00000
21 -6.7404 2.00000
22 -6.5255 2.00000
23 -6.3242 2.00066
24 -6.1537 2.02106
25 -5.9311 1.97930
26 -0.0407 0.00000
27 0.0384 0.00000
28 0.5486 0.00000
29 0.6526 0.00000
30 0.7097 0.00000
31 1.1682 0.00000
32 1.3434 0.00000
33 1.5369 0.00000
34 1.6276 0.00000
35 1.7387 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0200 2.00000
3 -23.6530 2.00000
4 -23.3211 2.00000
5 -14.0942 2.00000
6 -13.5170 2.00000
7 -12.7121 2.00000
8 -11.6490 2.00000
9 -10.5520 2.00000
10 -9.7857 2.00000
11 -9.4248 2.00000
12 -9.2710 2.00000
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14 -8.5548 2.00000
15 -8.4476 2.00000
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19 -7.1035 2.00000
20 -6.9147 2.00000
21 -6.7413 2.00000
22 -6.5267 2.00000
23 -6.3260 2.00063
24 -6.1490 2.02257
25 -5.9357 1.99059
26 -0.0260 0.00000
27 0.1697 0.00000
28 0.5699 0.00000
29 0.6662 0.00000
30 0.7615 0.00000
31 0.9541 0.00000
32 1.2940 0.00000
33 1.4398 0.00000
34 1.6468 0.00000
35 1.6963 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0200 2.00000
3 -23.6529 2.00000
4 -23.3211 2.00000
5 -14.0936 2.00000
6 -13.5168 2.00000
7 -12.7139 2.00000
8 -11.6492 2.00000
9 -10.5496 2.00000
10 -9.7862 2.00000
11 -9.4227 2.00000
12 -9.2730 2.00000
13 -8.9709 2.00000
14 -8.5540 2.00000
15 -8.4527 2.00000
16 -8.1767 2.00000
17 -7.8980 2.00000
18 -7.6270 2.00000
19 -7.1007 2.00000
20 -6.9147 2.00000
21 -6.7373 2.00000
22 -6.5301 2.00000
23 -6.3220 2.00070
24 -6.1544 2.02085
25 -5.9256 1.96456
26 -0.0271 0.00000
27 0.0627 0.00000
28 0.4867 0.00000
29 0.6585 0.00000
30 0.9100 0.00000
31 0.9894 0.00000
32 1.1595 0.00000
33 1.4735 0.00000
34 1.5624 0.00000
35 1.7221 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0200 2.00000
3 -23.6530 2.00000
4 -23.3210 2.00000
5 -14.0943 2.00000
6 -13.5168 2.00000
7 -12.7121 2.00000
8 -11.6492 2.00000
9 -10.5521 2.00000
10 -9.7867 2.00000
11 -9.4236 2.00000
12 -9.2714 2.00000
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15 -8.4486 2.00000
16 -8.1771 2.00000
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20 -6.9119 2.00000
21 -6.7404 2.00000
22 -6.5263 2.00000
23 -6.3262 2.00063
24 -6.1549 2.02070
25 -5.9322 1.98219
26 -0.0260 0.00000
27 0.1797 0.00000
28 0.4631 0.00000
29 0.7006 0.00000
30 0.7523 0.00000
31 1.0330 0.00000
32 1.2493 0.00000
33 1.4127 0.00000
34 1.6339 0.00000
35 1.6885 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0200 2.00000
3 -23.6530 2.00000
4 -23.3210 2.00000
5 -14.0935 2.00000
6 -13.5167 2.00000
7 -12.7139 2.00000
8 -11.6490 2.00000
9 -10.5489 2.00000
10 -9.7855 2.00000
11 -9.4248 2.00000
12 -9.2730 2.00000
13 -8.9704 2.00000
14 -8.5537 2.00000
15 -8.4519 2.00000
16 -8.1761 2.00000
17 -7.8987 2.00000
18 -7.6269 2.00000
19 -7.1025 2.00000
20 -6.9154 2.00000
21 -6.7373 2.00000
22 -6.5307 2.00000
23 -6.3232 2.00068
24 -6.1487 2.02266
25 -5.9295 1.97524
26 -0.0139 0.00000
27 0.1465 0.00000
28 0.5787 0.00000
29 0.7037 0.00000
30 0.8552 0.00000
31 1.0137 0.00000
32 1.2058 0.00000
33 1.2925 0.00000
34 1.5534 0.00000
35 1.5808 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0199 2.00000
3 -23.6529 2.00000
4 -23.3212 2.00000
5 -14.0936 2.00000
6 -13.5165 2.00000
7 -12.7140 2.00000
8 -11.6493 2.00000
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13 -8.9699 2.00000
14 -8.5522 2.00000
15 -8.4528 2.00000
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17 -7.8983 2.00000
18 -7.6274 2.00000
19 -7.1019 2.00000
20 -6.9128 2.00000
21 -6.7364 2.00000
22 -6.5303 2.00000
23 -6.3232 2.00067
24 -6.1546 2.02078
25 -5.9255 1.96414
26 0.0287 0.00000
27 0.1171 0.00000
28 0.4864 0.00000
29 0.6935 0.00000
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31 1.0173 0.00000
32 1.1441 0.00000
33 1.3605 0.00000
34 1.5064 0.00000
35 1.7264 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0200 2.00000
3 -23.6529 2.00000
4 -23.3211 2.00000
5 -14.0943 2.00000
6 -13.5168 2.00000
7 -12.7122 2.00000
8 -11.6491 2.00000
9 -10.5514 2.00000
10 -9.7860 2.00000
11 -9.4255 2.00000
12 -9.2715 2.00000
13 -8.9702 2.00000
14 -8.5530 2.00000
15 -8.4478 2.00000
16 -8.1766 2.00000
17 -7.8962 2.00000
18 -7.6280 2.00000
19 -7.1047 2.00000
20 -6.9127 2.00000
21 -6.7402 2.00000
22 -6.5271 2.00000
23 -6.3273 2.00061
24 -6.1492 2.02250
25 -5.9358 1.99102
26 -0.0149 0.00000
27 0.2707 0.00000
28 0.6143 0.00000
29 0.6584 0.00000
30 0.8497 0.00000
31 0.9708 0.00000
32 1.1907 0.00000
33 1.2863 0.00000
34 1.4530 0.00000
35 1.5782 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2111 2.00000
2 -24.0196 2.00000
3 -23.6525 2.00000
4 -23.3207 2.00000
5 -14.0934 2.00000
6 -13.5164 2.00000
7 -12.7137 2.00000
8 -11.6489 2.00000
9 -10.5481 2.00000
10 -9.7855 2.00000
11 -9.4252 2.00000
12 -9.2732 2.00000
13 -8.9689 2.00000
14 -8.5516 2.00000
15 -8.4515 2.00000
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19 -7.1030 2.00000
20 -6.9129 2.00000
21 -6.7357 2.00000
22 -6.5307 2.00000
23 -6.3239 2.00066
24 -6.1485 2.02275
25 -5.9290 1.97387
26 0.0320 0.00000
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31 1.1113 0.00000
32 1.1642 0.00000
33 1.3150 0.00000
34 1.5238 0.00000
35 1.5518 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
13.672 -16.751 -0.045 -0.022 0.004 0.057 0.028 -0.005
-16.751 20.554 0.058 0.028 -0.005 -0.073 -0.035 0.006
-0.045 0.058 -10.241 0.011 -0.037 12.649 -0.014 0.049
-0.022 0.028 0.011 -10.241 0.059 -0.014 12.649 -0.079
0.004 -0.005 -0.037 0.059 -10.339 0.049 -0.079 12.780
0.057 -0.073 12.649 -0.014 0.049 -15.542 0.019 -0.066
0.028 -0.035 -0.014 12.649 -0.079 0.019 -15.542 0.106
-0.005 0.006 0.049 -0.079 12.780 -0.066 0.106 -15.718
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.159 0.074 -0.011 0.064 0.030 -0.005
0.572 0.140 0.148 0.071 -0.012 0.029 0.014 -0.002
0.159 0.148 2.269 -0.019 0.072 0.281 -0.014 0.050
0.074 0.071 -0.019 2.284 -0.118 -0.014 0.284 -0.081
-0.011 -0.012 0.072 -0.118 2.464 0.050 -0.082 0.415
0.064 0.029 0.281 -0.014 0.050 0.039 -0.004 0.014
0.030 0.014 -0.014 0.284 -0.082 -0.004 0.041 -0.023
-0.005 -0.002 0.050 -0.081 0.415 0.014 -0.023 0.078
------------------------ 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 -17.02938 994.27759 -114.29441 -60.60510 -30.49466 -578.40857
Hartree 726.09376 1405.41332 701.08495 -59.79818 -12.73916 -421.73730
E(xc) -204.12323 -203.31626 -204.37776 0.07902 -0.02964 -0.29660
Local -1288.56234 -2948.39264 -1183.37703 129.70959 40.71489 988.30683
n-local 16.18096 15.64141 15.61753 -0.27240 -0.83956 -0.03728
augment 7.32797 6.35716 8.36576 -0.59924 0.24986 0.41451
Kinetic 750.02124 717.96808 765.87605 -7.10881 3.84456 11.04497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5579696 -4.5182876 -3.5718646 1.4048781 0.7062773 -0.7134421
in kB -4.0983209 -7.2390980 -5.7227605 2.2508638 1.1315814 -1.1430608
external PRESSURE = -5.6867265 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
-----------------------------------------------------------------------------------------------
-.295E+02 0.183E+03 0.635E+02 0.310E+02 -.201E+03 -.725E+02 -.166E+01 0.186E+02 0.900E+01 -.490E-04 -.608E-03 0.153E-03
-.633E+02 -.435E+02 0.132E+03 0.598E+02 0.393E+02 -.146E+03 0.347E+01 0.413E+01 0.137E+02 0.293E-03 0.356E-03 -.210E-04
0.144E+02 0.479E+02 -.123E+03 -.105E+01 -.491E+02 0.131E+03 -.133E+02 0.109E+01 -.760E+01 -.305E-03 -.273E-03 0.240E-03
0.105E+03 -.148E+03 0.178E+02 -.137E+03 0.146E+03 -.344E+02 0.312E+02 0.165E+01 0.168E+02 -.515E-03 0.768E-03 0.944E-04
0.118E+03 0.130E+03 0.556E+00 -.121E+03 -.132E+03 -.955E+00 0.269E+01 0.210E+01 0.428E+00 -.375E-03 -.592E-03 0.400E-04
-.163E+03 0.601E+02 0.183E+02 0.166E+03 -.621E+02 -.173E+02 -.343E+01 0.214E+01 -.109E+01 0.648E-03 -.998E-03 0.454E-03
0.733E+02 -.281E+02 -.147E+03 -.755E+02 0.283E+02 0.150E+03 0.224E+01 -.151E+00 -.345E+01 -.332E-03 0.842E-03 0.473E-04
-.166E+02 -.140E+03 0.450E+02 0.164E+02 0.145E+03 -.450E+02 -.193E-01 -.425E+01 -.303E-01 -.176E-03 0.139E-02 0.356E-04
0.125E+02 0.425E+02 -.244E+02 -.127E+02 -.451E+02 0.261E+02 0.229E+00 0.263E+01 -.172E+01 -.507E-04 -.903E-04 0.269E-04
0.440E+02 0.117E+02 0.287E+02 -.463E+02 -.115E+02 -.307E+02 0.240E+01 -.255E+00 0.201E+01 -.480E-04 -.617E-04 0.444E-04
-.337E+02 0.277E+02 0.317E+02 0.353E+02 -.293E+02 -.339E+02 -.158E+01 0.176E+01 0.215E+01 0.657E-04 -.107E-03 -.210E-04
-.415E+02 0.239E+01 -.317E+02 0.432E+02 -.189E+01 0.342E+02 -.176E+01 -.362E+00 -.255E+01 0.894E-04 -.449E-04 0.785E-04
0.483E+02 0.326E+01 -.203E+02 -.515E+02 -.376E+01 0.208E+02 0.314E+01 0.515E+00 -.435E+00 -.490E-04 0.279E-04 0.311E-04
-.123E+02 -.967E+01 -.465E+02 0.138E+02 0.102E+02 0.490E+02 -.154E+01 -.353E+00 -.269E+01 -.602E-05 0.518E-04 0.672E-04
0.290E+02 -.236E+02 0.226E+02 -.318E+02 0.242E+02 -.232E+02 0.287E+01 -.868E+00 0.635E+00 0.133E-04 0.998E-04 0.700E-05
-.236E+02 -.267E+02 0.294E+02 0.256E+02 0.282E+02 -.317E+02 -.179E+01 -.141E+01 0.220E+01 -.121E-04 0.990E-04 -.232E-04
-.207E+02 -.289E+02 -.246E+02 0.215E+02 0.300E+02 0.275E+02 -.666E+00 -.100E+01 -.280E+01 -.297E-04 0.995E-04 0.260E-04
-.572E+02 -.793E+02 0.210E+01 0.643E+02 0.858E+02 -.294E+01 -.640E+01 -.608E+01 0.903E+00 -.346E-03 -.198E-03 0.640E-04
-----------------------------------------------------------------------------------------------
-.160E+02 -.198E+02 -.255E+02 0.142E-13 0.284E-13 -.759E-13 0.160E+02 0.198E+02 0.255E+02 -.118E-02 0.763E-03 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68136 2.42460 4.71580 -0.158974 -0.038401 0.064118
5.54967 4.75966 3.67317 0.017443 -0.121392 0.024412
3.32737 3.79239 6.58996 0.045565 -0.044692 -0.120391
2.71273 6.45728 6.24261 -0.752625 -0.761627 0.234666
3.28210 2.49845 5.57653 0.000215 0.080226 0.026717
6.00381 3.30886 4.31204 0.019863 0.102429 -0.018068
2.67405 5.14802 7.25712 -0.037410 0.069137 -0.076241
5.29172 6.38846 3.72201 -0.216531 -0.034970 -0.051543
3.17502 1.25257 6.38998 0.022897 0.057824 -0.040178
2.13805 2.62157 4.62423 0.046626 0.006351 0.047462
6.73895 2.50410 3.29923 -0.040298 0.152605 -0.063491
6.84705 3.50202 5.53230 -0.069234 0.133005 -0.079106
1.22640 4.90468 7.46209 -0.060298 0.021311 0.050050
3.41614 5.34244 8.54135 -0.031930 0.153015 -0.151006
3.87776 6.79496 3.40885 0.139969 -0.305495 0.043456
6.14363 7.04696 2.70275 0.206931 0.035008 -0.006914
5.59809 6.88453 5.09534 0.097301 0.089797 0.057589
3.41697 7.09363 6.16522 0.770491 0.405869 0.058468
-----------------------------------------------------------------------------------
total drift: -0.016907 0.008701 0.021499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3417503972 eV
energy without entropy= -90.3595590438 energy(sigma->0) = -90.34768661
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.215
2 1.231 2.974 0.004 4.209
3 1.234 2.976 0.004 4.215
4 1.240 2.961 0.010 4.212
5 0.670 0.953 0.304 1.927
6 0.669 0.951 0.304 1.924
7 0.671 0.953 0.299 1.923
8 0.685 0.975 0.204 1.863
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 9.16 15.73 1.13 26.02
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.780
User time (sec): 158.976
System time (sec): 0.804
Elapsed time (sec): 160.011
Maximum memory used (kb): 896620.
Average memory used (kb): N/A
Minor page faults: 155092
Major page faults: 0
Voluntary context switches: 3292