iterations/neb0_image04_iter200_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:49:25
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 0.465 0.255 0.489- 6 1.64 5 1.65
2 0.546 0.503 0.418- 6 1.63 8 1.64
3 0.292 0.349 0.677- 5 1.64 7 1.64
4 0.276 0.586 0.562- 18 0.97 7 1.66
5 0.325 0.229 0.571- 10 1.48 9 1.49 3 1.64 1 1.65
6 0.593 0.349 0.445- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.251 0.506 0.704- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.568 0.664 0.399- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.341 0.103 0.649- 5 1.49
10 0.216 0.218 0.470- 5 1.48
11 0.647 0.292 0.318- 6 1.49
12 0.695 0.345 0.554- 6 1.50
13 0.108 0.517 0.746- 7 1.50
14 0.343 0.557 0.810- 7 1.49
15 0.439 0.733 0.423- 8 1.48
16 0.612 0.691 0.260- 8 1.49
17 0.671 0.713 0.495- 8 1.49
18 0.222 0.664 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465275440 0.254926720 0.488606800
0.546439900 0.502773320 0.418361330
0.291524860 0.348871850 0.677038840
0.275737060 0.586081350 0.561581910
0.325114900 0.229117450 0.570835000
0.592619760 0.348664060 0.444629160
0.251045070 0.505843760 0.704372920
0.567753170 0.664418550 0.399334010
0.341267930 0.103133370 0.648918790
0.216460380 0.217763500 0.470434180
0.647210160 0.291522240 0.317875730
0.695235100 0.345036440 0.553549380
0.107893730 0.516863530 0.746133420
0.342717380 0.556897480 0.809674620
0.438683850 0.732603660 0.423144280
0.611929860 0.690864770 0.259605680
0.671237440 0.713187040 0.494934010
0.221940020 0.663948760 0.542028080
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)
0.46527544 0.25492672 0.48860680
0.54643990 0.50277332 0.41836133
0.29152486 0.34887185 0.67703884
0.27573706 0.58608135 0.56158191
0.32511490 0.22911745 0.57083500
0.59261976 0.34866406 0.44462916
0.25104507 0.50584376 0.70437292
0.56775317 0.66441855 0.39933401
0.34126793 0.10313337 0.64891879
0.21646038 0.21776350 0.47043418
0.64721016 0.29152224 0.31787573
0.69523510 0.34503644 0.55354938
0.10789373 0.51686353 0.74613342
0.34271738 0.55689748 0.80967462
0.43868385 0.73260366 0.42314428
0.61192986 0.69086477 0.25960568
0.67123744 0.71318704 0.49493401
0.22194002 0.66394876 0.54202808
position of ions in cartesian coordinates (Angst):
4.65275440 2.54926720 4.88606800
5.46439900 5.02773320 4.18361330
2.91524860 3.48871850 6.77038840
2.75737060 5.86081350 5.61581910
3.25114900 2.29117450 5.70835000
5.92619760 3.48664060 4.44629160
2.51045070 5.05843760 7.04372920
5.67753170 6.64418550 3.99334010
3.41267930 1.03133370 6.48918790
2.16460380 2.17763500 4.70434180
6.47210160 2.91522240 3.17875730
6.95235100 3.45036440 5.53549380
1.07893730 5.16863530 7.46133420
3.42717380 5.56897480 8.09674620
4.38683850 7.32603660 4.23144280
6.11929860 6.90864770 2.59605680
6.71237440 7.13187040 4.94934010
2.21940020 6.63948760 5.42028080
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1340
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3655685E+03 (-0.1432459E+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 = 921.51593316
-Hartree energ DENC = -2715.21617015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86825747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00608409
eigenvalues EBANDS = -273.31821518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.56853920 eV
energy without entropy = 365.57462329 energy(sigma->0) = 365.57056723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3637172E+03 (-0.3510270E+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 = 921.51593316
-Hartree energ DENC = -2715.21617015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86825747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00667664
eigenvalues EBANDS = -637.04813888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.85137623 eV
energy without entropy = 1.84469959 energy(sigma->0) = 1.84915069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9781107E+02 (-0.9750543E+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 = 921.51593316
-Hartree energ DENC = -2715.21617015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86825747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02209602
eigenvalues EBANDS = -734.87463229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.95969780 eV
energy without entropy = -95.98179382 energy(sigma->0) = -95.96706314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4325117E+01 (-0.4316424E+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 = 921.51593316
-Hartree energ DENC = -2715.21617015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86825747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02679659
eigenvalues EBANDS = -739.20445032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28481526 eV
energy without entropy = -100.31161185 energy(sigma->0) = -100.29374746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8344619E-01 (-0.8341955E-01)
number of electron 49.9999946 magnetization
augmentation part 2.6825272 magnetization
Broyden mixing:
rms(total) = 0.22309E+01 rms(broyden)= 0.22299E+01
rms(prec ) = 0.27453E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2715.21617015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86825747
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02654616
eigenvalues EBANDS = -739.28764609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36826145 eV
energy without entropy = -100.39480762 energy(sigma->0) = -100.37711018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8705401E+01 (-0.3115938E+01)
number of electron 49.9999956 magnetization
augmentation part 2.1178375 magnetization
Broyden mixing:
rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
1.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2819.48131913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62044426
PAW double counting = 3111.79283871 -3050.22425064
entropy T*S EENTRO = 0.02527266
eigenvalues EBANDS = -631.54693111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66286089 eV
energy without entropy = -91.68813355 energy(sigma->0) = -91.67128511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8614082E+00 (-0.1785706E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0346754 magnetization
Broyden mixing:
rms(total) = 0.48306E+00 rms(broyden)= 0.48299E+00
rms(prec ) = 0.59396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.1286 1.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2846.46537768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73001725
PAW double counting = 4732.00071145 -4670.55129715
entropy T*S EENTRO = 0.02695944
eigenvalues EBANDS = -605.69355035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80145267 eV
energy without entropy = -90.82841211 energy(sigma->0) = -90.81043915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4113908E+00 (-0.5635070E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0547239 magnetization
Broyden mixing:
rms(total) = 0.16854E+00 rms(broyden)= 0.16850E+00
rms(prec ) = 0.23613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4443
2.1547 1.0891 1.0891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2862.79747227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02555170
PAW double counting = 5467.78038780 -5406.34560975
entropy T*S EENTRO = 0.02447734
eigenvalues EBANDS = -590.22848108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39006191 eV
energy without entropy = -90.41453925 energy(sigma->0) = -90.39822102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9260283E-01 (-0.1268959E-01)
number of electron 49.9999955 magnetization
augmentation part 2.0605468 magnetization
Broyden mixing:
rms(total) = 0.50556E-01 rms(broyden)= 0.50510E-01
rms(prec ) = 0.10101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
2.2740 1.1374 1.1374 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2877.95594949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97320666
PAW double counting = 5763.10365694 -5701.71903133
entropy T*S EENTRO = 0.02647037
eigenvalues EBANDS = -575.87689658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29745907 eV
energy without entropy = -90.32392944 energy(sigma->0) = -90.30628253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1139880E-01 (-0.3728274E-02)
number of electron 49.9999955 magnetization
augmentation part 2.0529810 magnetization
Broyden mixing:
rms(total) = 0.35951E-01 rms(broyden)= 0.35936E-01
rms(prec ) = 0.71726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.2199 1.5198 0.8860 1.0369 1.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2884.25480375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25999530
PAW double counting = 5802.56850037 -5741.19969379
entropy T*S EENTRO = 0.02629723
eigenvalues EBANDS = -569.83743998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28606027 eV
energy without entropy = -90.31235750 energy(sigma->0) = -90.29482602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2326001E-02 (-0.1160164E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0510770 magnetization
Broyden mixing:
rms(total) = 0.28674E-01 rms(broyden)= 0.28613E-01
rms(prec ) = 0.57469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3995
2.3487 2.3487 1.0575 1.0575 0.7924 0.7924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2887.87862088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33837692
PAW double counting = 5774.53189183 -5713.13975787
entropy T*S EENTRO = 0.02441828
eigenvalues EBANDS = -566.31577891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28838627 eV
energy without entropy = -90.31280455 energy(sigma->0) = -90.29652570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9830931E-03 (-0.4408090E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0509586 magnetization
Broyden mixing:
rms(total) = 0.11782E-01 rms(broyden)= 0.11735E-01
rms(prec ) = 0.29096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
2.5954 2.5954 1.1714 1.1714 0.9719 0.7704 0.7704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2891.41642676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43980553
PAW double counting = 5762.88343786 -5701.47868746
entropy T*S EENTRO = 0.02576835
eigenvalues EBANDS = -562.89435125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28936937 eV
energy without entropy = -90.31513772 energy(sigma->0) = -90.29795882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4202925E-02 (-0.3253819E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0525826 magnetization
Broyden mixing:
rms(total) = 0.97567E-02 rms(broyden)= 0.97542E-02
rms(prec ) = 0.19591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.9595 2.5351 1.6277 1.1297 1.1297 0.9246 0.7499 0.7499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2893.09635637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44860192
PAW double counting = 5745.26582055 -5683.84269435
entropy T*S EENTRO = 0.02520567
eigenvalues EBANDS = -561.24523407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29357229 eV
energy without entropy = -90.31877796 energy(sigma->0) = -90.30197418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3634788E-02 (-0.8083581E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0520337 magnetization
Broyden mixing:
rms(total) = 0.46800E-02 rms(broyden)= 0.46692E-02
rms(prec ) = 0.10710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
4.6949 2.6354 2.1985 1.1345 1.1345 1.0869 0.9390 0.7508 0.7508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2894.62079893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48005497
PAW double counting = 5743.29149403 -5681.86836398
entropy T*S EENTRO = 0.02561650
eigenvalues EBANDS = -559.75629402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29720708 eV
energy without entropy = -90.32282358 energy(sigma->0) = -90.30574591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3183159E-02 (-0.6772303E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0510753 magnetization
Broyden mixing:
rms(total) = 0.31927E-02 rms(broyden)= 0.31911E-02
rms(prec ) = 0.59631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6875
4.9675 2.6312 2.3063 1.1705 1.1705 1.0941 1.0941 0.9483 0.7461 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.37408971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48209159
PAW double counting = 5739.54345549 -5678.12073554
entropy T*S EENTRO = 0.02546957
eigenvalues EBANDS = -559.00766600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30039024 eV
energy without entropy = -90.32585981 energy(sigma->0) = -90.30888010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2026045E-02 (-0.2367225E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0516249 magnetization
Broyden mixing:
rms(total) = 0.18666E-02 rms(broyden)= 0.18653E-02
rms(prec ) = 0.37579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
5.9952 2.8598 2.4261 1.9648 1.1322 1.1322 0.7507 0.7507 1.0399 1.0399
0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.46235542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47666988
PAW double counting = 5740.24141087 -5678.81770498
entropy T*S EENTRO = 0.02557225
eigenvalues EBANDS = -558.91709324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30241628 eV
energy without entropy = -90.32798854 energy(sigma->0) = -90.31094037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1206665E-02 (-0.1852750E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0519740 magnetization
Broyden mixing:
rms(total) = 0.21139E-02 rms(broyden)= 0.21118E-02
rms(prec ) = 0.29155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7818
6.0406 2.8067 2.5680 2.1402 1.0781 1.0781 1.1385 1.1385 0.9464 0.9464
0.7503 0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.42141553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46878176
PAW double counting = 5740.06822446 -5678.64458589
entropy T*S EENTRO = 0.02543338
eigenvalues EBANDS = -558.95114547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30362295 eV
energy without entropy = -90.32905633 energy(sigma->0) = -90.31210074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4173484E-03 (-0.1305196E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0514501 magnetization
Broyden mixing:
rms(total) = 0.13727E-02 rms(broyden)= 0.13713E-02
rms(prec ) = 0.18649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
6.8749 3.6522 2.4331 2.4331 1.1602 1.1602 1.2105 1.2105 0.7518 0.7518
1.0732 0.8813 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.48377748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47173477
PAW double counting = 5742.60763575 -5681.18504847
entropy T*S EENTRO = 0.02543778
eigenvalues EBANDS = -558.89110702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30404030 eV
energy without entropy = -90.32947808 energy(sigma->0) = -90.31251956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.1397516E-03 (-0.3474154E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0514288 magnetization
Broyden mixing:
rms(total) = 0.14893E-02 rms(broyden)= 0.14891E-02
rms(prec ) = 0.19101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7939
6.9695 3.7324 2.4416 2.4416 1.4554 1.1205 1.1205 1.0658 1.0658 0.8891
0.7506 0.7506 0.6553 0.6553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.45786538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47001881
PAW double counting = 5742.44969292 -5681.02680164
entropy T*S EENTRO = 0.02544546
eigenvalues EBANDS = -558.91575456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30418005 eV
energy without entropy = -90.32962551 energy(sigma->0) = -90.31266187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3938809E-04 (-0.7399847E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0514453 magnetization
Broyden mixing:
rms(total) = 0.92267E-03 rms(broyden)= 0.92255E-03
rms(prec ) = 0.11759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8982
7.3084 3.9755 2.4862 2.4862 1.8451 1.8451 1.0303 1.0303 1.1140 1.1140
0.7506 0.7506 0.9157 0.9157 0.9048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.45950000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47038661
PAW double counting = 5742.30777507 -5680.88486559
entropy T*S EENTRO = 0.02545473
eigenvalues EBANDS = -558.91455463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30421944 eV
energy without entropy = -90.32967417 energy(sigma->0) = -90.31270435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) :-0.9782978E-04 (-0.4148487E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0516415 magnetization
Broyden mixing:
rms(total) = 0.69394E-03 rms(broyden)= 0.69266E-03
rms(prec ) = 0.89178E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8792
7.6026 4.3538 2.6114 2.6114 2.0968 1.5043 0.9843 0.9843 1.0823 1.0823
0.7508 0.7508 0.9896 0.9896 0.8917 0.7816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.42922776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46908353
PAW double counting = 5740.54361453 -5679.12041911
entropy T*S EENTRO = 0.02546131
eigenvalues EBANDS = -558.94391413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30431727 eV
energy without entropy = -90.32977857 energy(sigma->0) = -90.31280437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1079939E-04 (-0.3889423E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0516262 magnetization
Broyden mixing:
rms(total) = 0.51621E-03 rms(broyden)= 0.51620E-03
rms(prec ) = 0.64171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
7.6479 4.5712 2.7792 2.4608 2.0532 1.0310 1.0310 1.3618 1.0551 1.0551
0.7507 0.7507 1.0586 1.0586 0.9025 0.9025 0.8028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.44036626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46985667
PAW double counting = 5740.85756788 -5679.43453813
entropy T*S EENTRO = 0.02546191
eigenvalues EBANDS = -558.93339450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30432807 eV
energy without entropy = -90.32978998 energy(sigma->0) = -90.31281537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3091924E-05 (-0.3626690E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0516262 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 921.51593316
-Hartree energ DENC = -2895.44354075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47002534
PAW double counting = 5741.06027055 -5679.63729175
entropy T*S EENTRO = 0.02546465
eigenvalues EBANDS = -558.93034356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30433116 eV
energy without entropy = -90.32979581 energy(sigma->0) = -90.31281937
--------------------------------------------------------------------------------------------------------
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 -79.6269 2 -79.5996 3 -79.5947 4 -79.5121 5 -93.0616
6 -93.0715 7 -92.9326 8 -92.6069 9 -39.5944 10 -39.6034
11 -39.5632 12 -39.5929 13 -39.5062 14 -39.4167 15 -39.5826
16 -39.5671 17 -39.6306 18 -43.9706
E-fermi : -5.6807 XC(G=0): -2.6584 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1631 2.00000
2 -23.9056 2.00000
3 -23.5917 2.00000
4 -23.2671 2.00000
5 -14.0754 2.00000
6 -13.3928 2.00000
7 -12.4918 2.00000
8 -11.4608 2.00000
9 -10.4166 2.00000
10 -9.8508 2.00000
11 -9.3100 2.00000
12 -9.2958 2.00000
13 -8.7910 2.00000
14 -8.7111 2.00000
15 -8.3734 2.00000
16 -8.0578 2.00000
17 -7.8261 2.00000
18 -7.2754 2.00000
19 -7.1696 2.00000
20 -7.0896 2.00000
21 -6.6828 2.00000
22 -6.3687 2.00001
23 -6.1748 2.00264
24 -5.8835 2.05306
25 -5.8275 1.94260
26 -0.0677 0.00000
27 0.2063 0.00000
28 0.4926 0.00000
29 0.6476 0.00000
30 0.9686 0.00000
31 1.1731 0.00000
32 1.4154 0.00000
33 1.5075 0.00000
34 1.6112 0.00000
35 1.8056 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1637 2.00000
2 -23.9060 2.00000
3 -23.5922 2.00000
4 -23.2676 2.00000
5 -14.0756 2.00000
6 -13.3930 2.00000
7 -12.4922 2.00000
8 -11.4618 2.00000
9 -10.4152 2.00000
10 -9.8518 2.00000
11 -9.3121 2.00000
12 -9.2969 2.00000
13 -8.7907 2.00000
14 -8.7100 2.00000
15 -8.3738 2.00000
16 -8.0591 2.00000
17 -7.8268 2.00000
18 -7.2751 2.00000
19 -7.1697 2.00000
20 -7.0917 2.00000
21 -6.6838 2.00000
22 -6.3709 2.00001
23 -6.1759 2.00257
24 -5.8805 2.05005
25 -5.8327 1.95819
26 0.1238 0.00000
27 0.2610 0.00000
28 0.4821 0.00000
29 0.5694 0.00000
30 0.8971 0.00000
31 1.0162 0.00000
32 1.3575 0.00000
33 1.4377 0.00000
34 1.6360 0.00000
35 1.7011 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1636 2.00000
2 -23.9060 2.00000
3 -23.5922 2.00000
4 -23.2677 2.00000
5 -14.0752 2.00000
6 -13.3931 2.00000
7 -12.4936 2.00000
8 -11.4617 2.00000
9 -10.4118 2.00000
10 -9.8534 2.00000
11 -9.3168 2.00000
12 -9.2959 2.00000
13 -8.7907 2.00000
14 -8.7051 2.00000
15 -8.3754 2.00000
16 -8.0596 2.00000
17 -7.8313 2.00000
18 -7.2712 2.00000
19 -7.1720 2.00000
20 -7.0914 2.00000
21 -6.6830 2.00000
22 -6.3651 2.00001
23 -6.1798 2.00236
24 -5.8846 2.05415
25 -5.8244 1.93231
26 0.0058 0.00000
27 0.2739 0.00000
28 0.4824 0.00000
29 0.6962 0.00000
30 0.8930 0.00000
31 1.0424 0.00000
32 1.1404 0.00000
33 1.5740 0.00000
34 1.7287 0.00000
35 1.7628 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1637 2.00000
2 -23.9059 2.00000
3 -23.5921 2.00000
4 -23.2677 2.00000
5 -14.0757 2.00000
6 -13.3930 2.00000
7 -12.4922 2.00000
8 -11.4616 2.00000
9 -10.4166 2.00000
10 -9.8513 2.00000
11 -9.3102 2.00000
12 -9.2966 2.00000
13 -8.7911 2.00000
14 -8.7115 2.00000
15 -8.3736 2.00000
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18 -7.2756 2.00000
19 -7.1701 2.00000
20 -7.0907 2.00000
21 -6.6837 2.00000
22 -6.3690 2.00001
23 -6.1758 2.00258
24 -5.8837 2.05327
25 -5.8290 1.94708
26 -0.0135 0.00000
27 0.2337 0.00000
28 0.5543 0.00000
29 0.7068 0.00000
30 0.7137 0.00000
31 1.2547 0.00000
32 1.3475 0.00000
33 1.4498 0.00000
34 1.6025 0.00000
35 1.6733 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1636 2.00000
2 -23.9059 2.00000
3 -23.5922 2.00000
4 -23.2677 2.00000
5 -14.0752 2.00000
6 -13.3931 2.00000
7 -12.4935 2.00000
8 -11.4618 2.00000
9 -10.4100 2.00000
10 -9.8539 2.00000
11 -9.3179 2.00000
12 -9.2970 2.00000
13 -8.7898 2.00000
14 -8.7033 2.00000
15 -8.3754 2.00000
16 -8.0604 2.00000
17 -7.8315 2.00000
18 -7.2703 2.00000
19 -7.1716 2.00000
20 -7.0928 2.00000
21 -6.6832 2.00000
22 -6.3668 2.00001
23 -6.1801 2.00235
24 -5.8809 2.05051
25 -5.8283 1.94514
26 0.1882 0.00000
27 0.3322 0.00000
28 0.5231 0.00000
29 0.5804 0.00000
30 0.8294 0.00000
31 1.0310 0.00000
32 1.2018 0.00000
33 1.3903 0.00000
34 1.4305 0.00000
35 1.7163 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1635 2.00000
2 -23.9060 2.00000
3 -23.5921 2.00000
4 -23.2677 2.00000
5 -14.0752 2.00000
6 -13.3930 2.00000
7 -12.4936 2.00000
8 -11.4616 2.00000
9 -10.4114 2.00000
10 -9.8536 2.00000
11 -9.3165 2.00000
12 -9.2964 2.00000
13 -8.7903 2.00000
14 -8.7048 2.00000
15 -8.3751 2.00000
16 -8.0606 2.00000
17 -7.8312 2.00000
18 -7.2707 2.00000
19 -7.1715 2.00000
20 -7.0916 2.00000
21 -6.6828 2.00000
22 -6.3647 2.00001
23 -6.1802 2.00234
24 -5.8845 2.05405
25 -5.8251 1.93471
26 0.0263 0.00000
27 0.3243 0.00000
28 0.5198 0.00000
29 0.6969 0.00000
30 0.8688 0.00000
31 0.9857 0.00000
32 1.2988 0.00000
33 1.4457 0.00000
34 1.5347 0.00000
35 1.6366 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1638 2.00000
2 -23.9060 2.00000
3 -23.5919 2.00000
4 -23.2677 2.00000
5 -14.0757 2.00000
6 -13.3930 2.00000
7 -12.4923 2.00000
8 -11.4617 2.00000
9 -10.4148 2.00000
10 -9.8520 2.00000
11 -9.3118 2.00000
12 -9.2975 2.00000
13 -8.7904 2.00000
14 -8.7096 2.00000
15 -8.3737 2.00000
16 -8.0600 2.00000
17 -7.8267 2.00000
18 -7.2744 2.00000
19 -7.1697 2.00000
20 -7.0922 2.00000
21 -6.6838 2.00000
22 -6.3705 2.00001
23 -6.1760 2.00257
24 -5.8800 2.04957
25 -5.8332 1.95986
26 0.1181 0.00000
27 0.2942 0.00000
28 0.5538 0.00000
29 0.6821 0.00000
30 0.9329 0.00000
31 0.9694 0.00000
32 1.2334 0.00000
33 1.3689 0.00000
34 1.5206 0.00000
35 1.6453 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1632 2.00000
2 -23.9056 2.00000
3 -23.5917 2.00000
4 -23.2673 2.00000
5 -14.0751 2.00000
6 -13.3928 2.00000
7 -12.4934 2.00000
8 -11.4614 2.00000
9 -10.4095 2.00000
10 -9.8539 2.00000
11 -9.3174 2.00000
12 -9.2971 2.00000
13 -8.7892 2.00000
14 -8.7028 2.00000
15 -8.3747 2.00000
16 -8.0609 2.00000
17 -7.8310 2.00000
18 -7.2692 2.00000
19 -7.1705 2.00000
20 -7.0926 2.00000
21 -6.6824 2.00000
22 -6.3657 2.00001
23 -6.1799 2.00235
24 -5.8802 2.04982
25 -5.8285 1.94576
26 0.1725 0.00000
27 0.3722 0.00000
28 0.5820 0.00000
29 0.6020 0.00000
30 0.8878 0.00000
31 1.0812 0.00000
32 1.1729 0.00000
33 1.3386 0.00000
34 1.4911 0.00000
35 1.6179 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 -0.033 -0.018 0.005 0.042 0.023 -0.007
-16.751 20.554 0.042 0.023 -0.007 -0.053 -0.030 0.009
-0.033 0.042 -10.242 0.020 -0.052 12.650 -0.027 0.070
-0.018 0.023 0.020 -10.236 0.058 -0.027 12.642 -0.078
0.005 -0.007 -0.052 0.058 -10.328 0.070 -0.078 12.765
0.042 -0.053 12.650 -0.027 0.070 -15.543 0.036 -0.094
0.023 -0.030 -0.027 12.642 -0.078 0.036 -15.532 0.105
-0.007 0.009 0.070 -0.078 12.765 -0.094 0.105 -15.698
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.114 0.062 -0.018 0.046 0.025 -0.007
0.575 0.139 0.108 0.060 -0.017 0.021 0.012 -0.003
0.114 0.108 2.280 -0.044 0.105 0.288 -0.028 0.072
0.062 0.060 -0.044 2.277 -0.116 -0.028 0.281 -0.080
-0.018 -0.017 0.105 -0.116 2.458 0.072 -0.080 0.407
0.046 0.021 0.288 -0.028 0.072 0.041 -0.008 0.021
0.025 0.012 -0.028 0.281 -0.080 -0.008 0.040 -0.022
-0.007 -0.003 0.072 -0.080 0.407 0.021 -0.022 0.076
------------------------ 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 191.33097 1040.21870 -310.03582 -37.87281 -151.24905 -601.72199
Hartree 939.22097 1438.44179 517.77924 -16.61136 -94.29826 -438.64375
E(xc) -204.36691 -203.43417 -204.52738 -0.10520 -0.18740 -0.35418
Local -1718.09096 -3022.46741 -801.68812 44.40131 237.28851 1029.59153
n-local 15.86722 15.78310 16.49641 -0.63084 0.00492 0.73021
augment 7.84777 6.15047 8.05295 0.72678 0.41871 0.29424
Kinetic 757.71204 715.06100 763.45699 9.98715 7.90705 9.98195
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9458442 -2.7134498 -2.9326767 -0.1049638 -0.1155214 -0.1220070
in kB -4.7197649 -4.3474277 -4.6986682 -0.1681706 -0.1850858 -0.1954768
external PRESSURE = -4.5886203 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
-----------------------------------------------------------------------------------------------
-.479E+02 0.166E+03 0.636E+02 0.500E+02 -.179E+03 -.712E+02 -.217E+01 0.137E+02 0.761E+01 0.568E-03 -.114E-02 -.620E-03
-.516E+02 -.570E+02 0.834E+02 0.376E+02 0.559E+02 -.850E+02 0.140E+02 0.923E+00 0.164E+01 0.598E-04 -.381E-03 0.406E-04
0.684E+02 0.825E+02 -.164E+03 -.668E+02 -.894E+02 0.180E+03 -.158E+01 0.698E+01 -.157E+02 -.229E-04 -.678E-03 -.289E-03
0.581E+02 -.122E+03 0.645E+02 -.307E+02 0.105E+03 -.840E+02 -.275E+02 0.171E+02 0.196E+02 0.478E-03 -.212E-03 -.160E-03
0.882E+02 0.153E+03 0.425E+01 -.906E+02 -.155E+03 -.478E+01 0.263E+01 0.266E+01 0.481E+00 0.931E-03 -.702E-03 -.837E-03
-.158E+03 0.671E+02 0.391E+02 0.162E+03 -.679E+02 -.396E+02 -.375E+01 0.696E+00 0.506E+00 -.308E-03 -.823E-03 0.667E-04
0.784E+02 -.709E+02 -.153E+03 -.795E+02 0.733E+02 0.155E+03 0.105E+01 -.253E+01 -.215E+01 -.637E-04 0.129E-03 0.192E-03
-.530E+02 -.145E+03 0.466E+02 0.532E+02 0.149E+03 -.472E+02 -.237E+00 -.349E+01 0.588E+00 0.710E-04 0.185E-03 -.671E-04
0.303E+01 0.446E+02 -.244E+02 -.269E+01 -.472E+02 0.260E+02 -.353E+00 0.266E+01 -.166E+01 0.514E-04 -.115E-03 -.676E-04
0.406E+02 0.201E+02 0.307E+02 -.430E+02 -.203E+02 -.329E+02 0.232E+01 0.234E+00 0.217E+01 0.344E-04 -.101E-03 -.589E-04
-.283E+02 0.224E+02 0.408E+02 0.294E+02 -.236E+02 -.434E+02 -.114E+01 0.120E+01 0.267E+01 0.380E-05 -.144E-03 0.692E-04
-.432E+02 0.854E+01 -.275E+02 0.453E+02 -.860E+01 0.297E+02 -.213E+01 0.852E-01 -.226E+01 -.503E-05 -.950E-04 -.770E-04
0.447E+02 -.885E+01 -.250E+02 -.477E+02 0.903E+01 0.259E+02 0.298E+01 -.219E+00 -.872E+00 -.134E-03 -.291E-04 0.605E-04
-.170E+02 -.217E+02 -.446E+02 0.189E+02 0.227E+02 0.469E+02 -.197E+01 -.109E+01 -.225E+01 0.794E-04 0.752E-04 0.829E-04
0.180E+02 -.356E+02 0.838E+01 -.208E+02 0.372E+02 -.784E+01 0.280E+01 -.141E+01 -.541E+00 0.952E-04 0.162E-03 -.115E-04
-.161E+02 -.190E+02 0.393E+02 0.171E+02 0.195E+02 -.423E+02 -.904E+00 -.549E+00 0.292E+01 0.128E-04 0.112E-03 0.175E-04
-.320E+02 -.253E+02 -.184E+02 0.341E+02 0.264E+02 0.205E+02 -.214E+01 -.101E+01 -.199E+01 -.856E-04 0.679E-04 -.657E-04
0.612E+02 -.865E+02 0.239E+02 -.659E+02 0.934E+02 -.258E+02 0.455E+01 -.679E+01 0.193E+01 -.458E-04 0.235E-03 -.345E-04
-----------------------------------------------------------------------------------------------
0.136E+02 -.291E+02 -.127E+02 0.000E+00 -.711E-13 -.213E-13 -.136E+02 0.291E+02 0.128E+02 0.172E-02 -.346E-02 -.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65275 2.54927 4.88607 0.004669 0.104348 0.066588
5.46440 5.02773 4.18361 0.031616 -0.178476 0.020612
2.91525 3.48872 6.77039 -0.037202 0.077784 0.103707
2.75737 5.86081 5.61582 -0.043705 -0.075047 0.110125
3.25115 2.29117 5.70835 0.191593 -0.040829 -0.054789
5.92620 3.48664 4.44629 0.045671 -0.164564 -0.029519
2.51045 5.05844 7.04373 -0.005572 -0.049112 -0.072210
5.67753 6.64419 3.99334 -0.000200 -0.019341 -0.067227
3.41268 1.03133 6.48919 -0.017048 0.057297 -0.025275
2.16460 2.17763 4.70434 -0.094611 -0.014474 -0.052916
6.47210 2.91522 3.17876 -0.035949 0.023303 0.071709
6.95235 3.45036 5.53549 -0.066416 0.021317 -0.040901
1.07894 5.16864 7.46133 0.067550 -0.044166 0.001270
3.42717 5.56897 8.09675 -0.015848 -0.016709 0.037992
4.38684 7.32604 4.23144 -0.037540 0.146675 -0.003179
6.11930 6.90865 2.59606 0.077947 0.035516 -0.061162
6.71237 7.13187 4.94934 0.033060 0.044742 0.027953
2.21940 6.63949 5.42028 -0.098017 0.091735 -0.032779
-----------------------------------------------------------------------------------
total drift: 0.009201 0.003523 0.012797
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3043311581 eV
energy without entropy= -90.3297958072 energy(sigma->0) = -90.31281937
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.976 0.004 4.214
2 1.231 2.985 0.004 4.220
3 1.234 2.980 0.005 4.219
4 1.244 2.952 0.010 4.207
5 0.670 0.955 0.309 1.934
6 0.667 0.955 0.313 1.935
7 0.673 0.958 0.299 1.931
8 0.688 0.984 0.207 1.878
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.691
User time (sec): 160.451
System time (sec): 1.240
Elapsed time (sec): 161.895
Maximum memory used (kb): 895376.
Average memory used (kb): N/A
Minor page faults: 124687
Major page faults: 0
Voluntary context switches: 3509