./iterations/neb0_image03_iter278_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:28:46
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 0.457 0.264 0.484- 5 1.64 6 1.64
2 0.543 0.493 0.371- 6 1.64 8 1.65
3 0.304 0.361 0.686- 5 1.63 7 1.64
4 0.297 0.628 0.629- 18 0.97 7 1.65
5 0.324 0.241 0.577- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.588 0.347 0.431- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.509 0.734- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.566 0.656 0.369- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.342 0.114 0.650- 5 1.48
10 0.207 0.237 0.485- 5 1.49
11 0.649 0.270 0.320- 6 1.49
12 0.684 0.367 0.544- 6 1.49
13 0.103 0.500 0.751- 7 1.49
14 0.318 0.545 0.860- 7 1.48
15 0.431 0.718 0.354- 8 1.49
16 0.650 0.694 0.250- 8 1.50
17 0.631 0.702 0.496- 8 1.50
18 0.265 0.628 0.538- 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)
0.457286750 0.264126460 0.484187710
0.542540780 0.492901540 0.371218040
0.304128910 0.360866120 0.685691650
0.297193580 0.627626240 0.629369840
0.324361050 0.241044300 0.576656590
0.588161760 0.347134410 0.431208830
0.250872770 0.508673830 0.733961080
0.565522390 0.656191320 0.368683580
0.341847470 0.113743150 0.650319390
0.207152220 0.236732030 0.485390290
0.649215240 0.269548990 0.320057700
0.683660940 0.366654100 0.544370520
0.103173540 0.500009850 0.750874320
0.318135680 0.545182270 0.860360580
0.431208520 0.718269000 0.354441130
0.650274480 0.693680320 0.250499660
0.630521420 0.701831920 0.495610290
0.264828600 0.628302170 0.538156390
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)
0.45728675 0.26412646 0.48418771
0.54254078 0.49290154 0.37121804
0.30412891 0.36086612 0.68569165
0.29719358 0.62762624 0.62936984
0.32436105 0.24104430 0.57665659
0.58816176 0.34713441 0.43120883
0.25087277 0.50867383 0.73396108
0.56552239 0.65619132 0.36868358
0.34184747 0.11374315 0.65031939
0.20715222 0.23673203 0.48539029
0.64921524 0.26954899 0.32005770
0.68366094 0.36665410 0.54437052
0.10317354 0.50000985 0.75087432
0.31813568 0.54518227 0.86036058
0.43120852 0.71826900 0.35444113
0.65027448 0.69368032 0.25049966
0.63052142 0.70183192 0.49561029
0.26482860 0.62830217 0.53815639
position of ions in cartesian coordinates (Angst):
4.57286750 2.64126460 4.84187710
5.42540780 4.92901540 3.71218040
3.04128910 3.60866120 6.85691650
2.97193580 6.27626240 6.29369840
3.24361050 2.41044300 5.76656590
5.88161760 3.47134410 4.31208830
2.50872770 5.08673830 7.33961080
5.65522390 6.56191320 3.68683580
3.41847470 1.13743150 6.50319390
2.07152220 2.36732030 4.85390290
6.49215240 2.69548990 3.20057700
6.83660940 3.66654100 5.44370520
1.03173540 5.00009850 7.50874320
3.18135680 5.45182270 8.60360580
4.31208520 7.18269000 3.54441130
6.50274480 6.93680320 2.50499660
6.30521420 7.01831920 4.95610290
2.64828600 6.28302170 5.38156390
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4061 (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) : 0.3636829E+03 (-0.1432703E+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 = 845.43833430
-Hartree energ DENC = -2639.19650086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82267783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00053955
eigenvalues EBANDS = -275.10585177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.68293794 eV
energy without entropy = 363.68347749 energy(sigma->0) = 363.68311779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3618855E+03 (-0.3490882E+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 = 845.43833430
-Hartree energ DENC = -2639.19650086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82267783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00173952
eigenvalues EBANDS = -636.99366176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.79740702 eV
energy without entropy = 1.79566749 energy(sigma->0) = 1.79682718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9785428E+02 (-0.9754533E+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 = 845.43833430
-Hartree energ DENC = -2639.19650086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82267783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02224459
eigenvalues EBANDS = -734.86844552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05687167 eV
energy without entropy = -96.07911626 energy(sigma->0) = -96.06428654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4283186E+01 (-0.4272896E+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 = 845.43833430
-Hartree energ DENC = -2639.19650086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82267783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02747273
eigenvalues EBANDS = -739.15686003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34005804 eV
energy without entropy = -100.36753077 energy(sigma->0) = -100.34921561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8277894E-01 (-0.8275575E-01)
number of electron 49.9999952 magnetization
augmentation part 2.6809556 magnetization
Broyden mixing:
rms(total) = 0.22330E+01 rms(broyden)= 0.22319E+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 = 845.43833430
-Hartree energ DENC = -2639.19650086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82267783
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02721921
eigenvalues EBANDS = -739.23938545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42283697 eV
energy without entropy = -100.45005619 energy(sigma->0) = -100.43191005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8707257E+01 (-0.3142098E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1169416 magnetization
Broyden mixing:
rms(total) = 0.11745E+01 rms(broyden)= 0.11741E+01
rms(prec ) = 0.13089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2743.01364324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61900909
PAW double counting = 3116.15527573 -3054.58659632
entropy T*S EENTRO = 0.02589995
eigenvalues EBANDS = -631.98901081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71558010 eV
energy without entropy = -91.74148005 energy(sigma->0) = -91.72421342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8424625E+00 (-0.1801353E+00)
number of electron 49.9999961 magnetization
augmentation part 2.0301672 magnetization
Broyden mixing:
rms(total) = 0.48472E+00 rms(broyden)= 0.48466E+00
rms(prec ) = 0.59218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1327 1.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2769.44125908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72726115
PAW double counting = 4754.46283038 -4693.01045320
entropy T*S EENTRO = 0.02552900
eigenvalues EBANDS = -606.71051133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87311758 eV
energy without entropy = -90.89864658 energy(sigma->0) = -90.88162724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3906594E+00 (-0.5561873E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0513546 magnetization
Broyden mixing:
rms(total) = 0.16958E+00 rms(broyden)= 0.16956E+00
rms(prec ) = 0.23153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.1985 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2784.77885356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98909357
PAW double counting = 5476.71415525 -5415.26872427
entropy T*S EENTRO = 0.02492170
eigenvalues EBANDS = -592.23653638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48245820 eV
energy without entropy = -90.50737990 energy(sigma->0) = -90.49076543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9007985E-01 (-0.1341830E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0553019 magnetization
Broyden mixing:
rms(total) = 0.43630E-01 rms(broyden)= 0.43608E-01
rms(prec ) = 0.87599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.3727 1.1092 1.1092 1.4838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2800.81257547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02116513
PAW double counting = 5785.89859114 -5724.50667037
entropy T*S EENTRO = 0.02481278
eigenvalues EBANDS = -577.09118706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39237835 eV
energy without entropy = -90.41719113 energy(sigma->0) = -90.40064928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5954079E-02 (-0.4690136E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0447944 magnetization
Broyden mixing:
rms(total) = 0.33289E-01 rms(broyden)= 0.33273E-01
rms(prec ) = 0.57677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
2.1655 2.1655 0.8982 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2809.24270570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38152191
PAW double counting = 5820.63125195 -5759.25372729
entropy T*S EENTRO = 0.02467148
eigenvalues EBANDS = -569.00092211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38642427 eV
energy without entropy = -90.41109575 energy(sigma->0) = -90.39464809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4021737E-02 (-0.7089259E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0480628 magnetization
Broyden mixing:
rms(total) = 0.11933E-01 rms(broyden)= 0.11926E-01
rms(prec ) = 0.33783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.6291 2.1567 1.0374 1.0374 1.1408 1.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2810.12907512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32709015
PAW double counting = 5770.34671222 -5708.93610128
entropy T*S EENTRO = 0.02466471
eigenvalues EBANDS = -568.09722219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39044601 eV
energy without entropy = -90.41511072 energy(sigma->0) = -90.39866758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3343689E-02 (-0.5486645E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0502348 magnetization
Broyden mixing:
rms(total) = 0.11862E-01 rms(broyden)= 0.11857E-01
rms(prec ) = 0.23571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5527
2.7209 2.7209 1.1799 1.1799 0.9869 1.0403 1.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2812.94121738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41363989
PAW double counting = 5771.43994177 -5710.01919621
entropy T*S EENTRO = 0.02459856
eigenvalues EBANDS = -565.38504181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39378970 eV
energy without entropy = -90.41838826 energy(sigma->0) = -90.40198922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.4137996E-02 (-0.1418880E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0497316 magnetization
Broyden mixing:
rms(total) = 0.83076E-02 rms(broyden)= 0.83060E-02
rms(prec ) = 0.14663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6784
3.5409 2.3456 2.3456 0.9442 1.0962 1.0962 1.0294 1.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2814.23675881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41061933
PAW double counting = 5752.72302136 -5691.29474930
entropy T*S EENTRO = 0.02456130
eigenvalues EBANDS = -564.09810706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39792769 eV
energy without entropy = -90.42248899 energy(sigma->0) = -90.40611479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3308625E-02 (-0.1217486E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0479811 magnetization
Broyden mixing:
rms(total) = 0.54259E-02 rms(broyden)= 0.54239E-02
rms(prec ) = 0.85422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7621
4.5814 2.5394 2.3995 1.1535 1.1535 1.1344 0.9088 0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.68601943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45870268
PAW double counting = 5770.11166883 -5708.68550713
entropy T*S EENTRO = 0.02452497
eigenvalues EBANDS = -562.69809172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40123632 eV
energy without entropy = -90.42576129 energy(sigma->0) = -90.40941131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2092396E-02 (-0.2818965E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0480258 magnetization
Broyden mixing:
rms(total) = 0.26968E-02 rms(broyden)= 0.26963E-02
rms(prec ) = 0.46955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8890
5.7402 2.7183 2.3660 1.8310 1.0332 1.0332 1.1170 1.1170 0.9386 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.94928094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45334372
PAW double counting = 5763.64012667 -5702.21410677
entropy T*S EENTRO = 0.02451078
eigenvalues EBANDS = -562.43140767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40332871 eV
energy without entropy = -90.42783950 energy(sigma->0) = -90.41149897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1490282E-02 (-0.3685672E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0492343 magnetization
Broyden mixing:
rms(total) = 0.27359E-02 rms(broyden)= 0.27340E-02
rms(prec ) = 0.38049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
5.9356 2.7892 2.5407 1.7334 1.0306 1.0306 1.1300 1.1300 1.0259 1.0259
0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.87100569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44001513
PAW double counting = 5759.83357067 -5698.40555853
entropy T*S EENTRO = 0.02450928
eigenvalues EBANDS = -562.49983535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40481899 eV
energy without entropy = -90.42932828 energy(sigma->0) = -90.41298876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.4980987E-03 (-0.8891284E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0487517 magnetization
Broyden mixing:
rms(total) = 0.12886E-02 rms(broyden)= 0.12881E-02
rms(prec ) = 0.18256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8446
6.1902 2.9004 2.2057 2.2057 1.0588 1.0588 1.0952 1.0952 1.3288 1.2616
0.9434 0.7912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.95240597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44376915
PAW double counting = 5763.67588761 -5702.24930891
entropy T*S EENTRO = 0.02451224
eigenvalues EBANDS = -562.42125669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40531709 eV
energy without entropy = -90.42982933 energy(sigma->0) = -90.41348784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2964844E-03 (-0.7683301E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0485179 magnetization
Broyden mixing:
rms(total) = 0.12490E-02 rms(broyden)= 0.12482E-02
rms(prec ) = 0.16702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9177
6.9423 3.6612 2.5333 2.2324 1.4757 1.0903 1.0903 0.9579 0.9579 1.0283
1.0283 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.91155467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44072958
PAW double counting = 5763.98882938 -5702.56221317
entropy T*S EENTRO = 0.02449799
eigenvalues EBANDS = -562.45938818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40561358 eV
energy without entropy = -90.43011157 energy(sigma->0) = -90.41377958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1081506E-03 (-0.1092471E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0485483 magnetization
Broyden mixing:
rms(total) = 0.67419E-03 rms(broyden)= 0.67412E-03
rms(prec ) = 0.91774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9227
7.0885 3.9100 2.5386 2.2122 1.7513 1.1475 1.1475 1.0669 1.0669 1.1225
1.1225 1.0102 0.8856 0.8470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.91055478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44037283
PAW double counting = 5763.80757696 -5702.38092118
entropy T*S EENTRO = 0.02449242
eigenvalues EBANDS = -562.46017347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40572173 eV
energy without entropy = -90.43021415 energy(sigma->0) = -90.41388587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.7564976E-04 (-0.3328901E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0487498 magnetization
Broyden mixing:
rms(total) = 0.65671E-03 rms(broyden)= 0.65566E-03
rms(prec ) = 0.85100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9190
7.2623 4.2138 2.5795 2.5795 1.6333 1.0987 1.0987 1.4192 1.0459 1.0459
1.0946 1.0946 0.9241 0.9241 0.7702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.89186774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43940816
PAW double counting = 5763.07792302 -5701.65083331
entropy T*S EENTRO = 0.02448933
eigenvalues EBANDS = -562.47840233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40579738 eV
energy without entropy = -90.43028671 energy(sigma->0) = -90.41396049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.3325437E-04 (-0.6453503E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0487115 magnetization
Broyden mixing:
rms(total) = 0.19738E-03 rms(broyden)= 0.19715E-03
rms(prec ) = 0.26096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9196
7.4790 4.5606 2.7333 2.5001 1.8644 1.1772 1.1772 1.0536 1.0536 1.0898
1.0898 1.2369 1.1075 0.9470 0.8222 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.88955181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43946857
PAW double counting = 5763.36925584 -5701.94237072
entropy T*S EENTRO = 0.02449086
eigenvalues EBANDS = -562.48060887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40583063 eV
energy without entropy = -90.43032150 energy(sigma->0) = -90.41399425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1010223E-04 (-0.6690607E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0486244 magnetization
Broyden mixing:
rms(total) = 0.36899E-03 rms(broyden)= 0.36873E-03
rms(prec ) = 0.45306E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9036
7.7045 4.8044 2.8753 2.4308 2.0281 1.0350 1.0350 1.3725 1.0371 1.0371
1.1524 1.1524 1.0976 0.9093 0.9093 0.9393 0.8414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.89616339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43994158
PAW double counting = 5763.54059981 -5702.11378799
entropy T*S EENTRO = 0.02449298
eigenvalues EBANDS = -562.47440921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40584073 eV
energy without entropy = -90.43033372 energy(sigma->0) = -90.41400506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 413
total energy-change (2. order) :-0.5252009E-05 (-0.1011583E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0486244 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.43833430
-Hartree energ DENC = -2815.89420181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43983369
PAW double counting = 5763.32810312 -5701.90119625
entropy T*S EENTRO = 0.02449336
eigenvalues EBANDS = -562.47636359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40584599 eV
energy without entropy = -90.43033934 energy(sigma->0) = -90.41401044
--------------------------------------------------------------------------------------------------------
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 -79.7074 2 -79.6272 3 -79.6612 4 -79.6380 5 -93.0986
6 -93.0961 7 -92.9388 8 -92.7520 9 -39.6751 10 -39.6860
11 -39.5848 12 -39.6265 13 -39.5287 14 -39.5638 15 -39.7581
16 -39.6462 17 -39.6547 18 -44.0058
E-fermi : -5.7736 XC(G=0): -2.6718 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2254 2.00000
2 -23.9963 2.00000
3 -23.6409 2.00000
4 -23.3395 2.00000
5 -14.1512 2.00000
6 -13.4166 2.00000
7 -12.6093 2.00000
8 -11.6566 2.00000
9 -10.4683 2.00000
10 -9.7705 2.00000
11 -9.4604 2.00000
12 -9.1203 2.00000
13 -8.9945 2.00000
14 -8.7201 2.00000
15 -8.3459 2.00000
16 -8.1059 2.00000
17 -7.9121 2.00000
18 -7.6940 2.00000
19 -7.2327 2.00000
20 -6.8342 2.00000
21 -6.6995 2.00000
22 -6.4490 2.00002
23 -6.3973 2.00009
24 -6.0656 2.05879
25 -5.9180 1.93443
26 -0.1243 0.00000
27 0.1649 0.00000
28 0.5899 0.00000
29 0.6632 0.00000
30 0.7081 0.00000
31 1.0885 0.00000
32 1.4965 0.00000
33 1.5847 0.00000
34 1.6413 0.00000
35 1.6837 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2259 2.00000
2 -23.9967 2.00000
3 -23.6415 2.00000
4 -23.3399 2.00000
5 -14.1515 2.00000
6 -13.4169 2.00000
7 -12.6097 2.00000
8 -11.6572 2.00000
9 -10.4673 2.00000
10 -9.7713 2.00000
11 -9.4626 2.00000
12 -9.1195 2.00000
13 -8.9945 2.00000
14 -8.7210 2.00000
15 -8.3465 2.00000
16 -8.1061 2.00000
17 -7.9129 2.00000
18 -7.6943 2.00000
19 -7.2337 2.00000
20 -6.8354 2.00000
21 -6.7008 2.00000
22 -6.4503 2.00002
23 -6.3997 2.00009
24 -6.0587 2.06162
25 -5.9254 1.95765
26 -0.0040 0.00000
27 0.2683 0.00000
28 0.5224 0.00000
29 0.6341 0.00000
30 0.7692 0.00000
31 0.9307 0.00000
32 1.1864 0.00000
33 1.4940 0.00000
34 1.6589 0.00000
35 1.8108 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2259 2.00000
2 -23.9968 2.00000
3 -23.6415 2.00000
4 -23.3399 2.00000
5 -14.1512 2.00000
6 -13.4169 2.00000
7 -12.6102 2.00000
8 -11.6569 2.00000
9 -10.4661 2.00000
10 -9.7731 2.00000
11 -9.4630 2.00000
12 -9.1204 2.00000
13 -8.9930 2.00000
14 -8.7178 2.00000
15 -8.3470 2.00000
16 -8.1115 2.00000
17 -7.9145 2.00000
18 -7.6957 2.00000
19 -7.2334 2.00000
20 -6.8318 2.00000
21 -6.7002 2.00000
22 -6.4504 2.00002
23 -6.3965 2.00010
24 -6.0663 2.05849
25 -5.9144 1.92234
26 -0.1046 0.00000
27 0.2675 0.00000
28 0.5266 0.00000
29 0.6254 0.00000
30 0.8819 0.00000
31 1.0231 0.00000
32 1.1416 0.00000
33 1.5679 0.00000
34 1.5950 0.00000
35 1.7037 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2259 2.00000
2 -23.9969 2.00000
3 -23.6414 2.00000
4 -23.3399 2.00000
5 -14.1515 2.00000
6 -13.4167 2.00000
7 -12.6099 2.00000
8 -11.6571 2.00000
9 -10.4685 2.00000
10 -9.7709 2.00000
11 -9.4611 2.00000
12 -9.1219 2.00000
13 -8.9940 2.00000
14 -8.7208 2.00000
15 -8.3445 2.00000
16 -8.1073 2.00000
17 -7.9124 2.00000
18 -7.6958 2.00000
19 -7.2342 2.00000
20 -6.8332 2.00000
21 -6.7005 2.00000
22 -6.4496 2.00002
23 -6.3983 2.00009
24 -6.0667 2.05833
25 -5.9186 1.93663
26 -0.1120 0.00000
27 0.2127 0.00000
28 0.5347 0.00000
29 0.6426 0.00000
30 0.8649 0.00000
31 1.1002 0.00000
32 1.3075 0.00000
33 1.4494 0.00000
34 1.5682 0.00000
35 1.6896 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2259 2.00000
2 -23.9967 2.00000
3 -23.6415 2.00000
4 -23.3399 2.00000
5 -14.1512 2.00000
6 -13.4168 2.00000
7 -12.6102 2.00000
8 -11.6571 2.00000
9 -10.4648 2.00000
10 -9.7734 2.00000
11 -9.4648 2.00000
12 -9.1191 2.00000
13 -8.9923 2.00000
14 -8.7184 2.00000
15 -8.3471 2.00000
16 -8.1113 2.00000
17 -7.9147 2.00000
18 -7.6952 2.00000
19 -7.2337 2.00000
20 -6.8323 2.00000
21 -6.7003 2.00000
22 -6.4508 2.00002
23 -6.3984 2.00009
24 -6.0587 2.06163
25 -5.9212 1.94477
26 0.0168 0.00000
27 0.3295 0.00000
28 0.4991 0.00000
29 0.6871 0.00000
30 0.8018 0.00000
31 1.0293 0.00000
32 1.1796 0.00000
33 1.2689 0.00000
34 1.4504 0.00000
35 1.6495 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2259 2.00000
2 -23.9967 2.00000
3 -23.6414 2.00000
4 -23.3399 2.00000
5 -14.1513 2.00000
6 -13.4167 2.00000
7 -12.6105 2.00000
8 -11.6568 2.00000
9 -10.4659 2.00000
10 -9.7731 2.00000
11 -9.4631 2.00000
12 -9.1215 2.00000
13 -8.9919 2.00000
14 -8.7181 2.00000
15 -8.3451 2.00000
16 -8.1124 2.00000
17 -7.9144 2.00000
18 -7.6971 2.00000
19 -7.2339 2.00000
20 -6.8303 2.00000
21 -6.7000 2.00000
22 -6.4503 2.00002
23 -6.3968 2.00010
24 -6.0667 2.05832
25 -5.9143 1.92227
26 -0.1089 0.00000
27 0.2726 0.00000
28 0.6396 0.00000
29 0.6570 0.00000
30 0.8624 0.00000
31 0.9813 0.00000
32 1.2776 0.00000
33 1.4099 0.00000
34 1.5107 0.00000
35 1.6758 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2259 2.00000
2 -23.9967 2.00000
3 -23.6415 2.00000
4 -23.3400 2.00000
5 -14.1516 2.00000
6 -13.4168 2.00000
7 -12.6098 2.00000
8 -11.6571 2.00000
9 -10.4671 2.00000
10 -9.7713 2.00000
11 -9.4627 2.00000
12 -9.1205 2.00000
13 -8.9935 2.00000
14 -8.7214 2.00000
15 -8.3448 2.00000
16 -8.1070 2.00000
17 -7.9127 2.00000
18 -7.6952 2.00000
19 -7.2345 2.00000
20 -6.8338 2.00000
21 -6.7008 2.00000
22 -6.4503 2.00002
23 -6.4002 2.00009
24 -6.0587 2.06161
25 -5.9254 1.95744
26 -0.0132 0.00000
27 0.2662 0.00000
28 0.6283 0.00000
29 0.6622 0.00000
30 0.8001 0.00000
31 1.0622 0.00000
32 1.2100 0.00000
33 1.2988 0.00000
34 1.4784 0.00000
35 1.6963 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2255 2.00000
2 -23.9963 2.00000
3 -23.6410 2.00000
4 -23.3396 2.00000
5 -14.1512 2.00000
6 -13.4165 2.00000
7 -12.6102 2.00000
8 -11.6565 2.00000
9 -10.4643 2.00000
10 -9.7730 2.00000
11 -9.4646 2.00000
12 -9.1198 2.00000
13 -8.9910 2.00000
14 -8.7184 2.00000
15 -8.3450 2.00000
16 -8.1117 2.00000
17 -7.9142 2.00000
18 -7.6960 2.00000
19 -7.2337 2.00000
20 -6.8305 2.00000
21 -6.6996 2.00000
22 -6.4503 2.00002
23 -6.3985 2.00009
24 -6.0581 2.06186
25 -5.9206 1.94292
26 0.0053 0.00000
27 0.3032 0.00000
28 0.5501 0.00000
29 0.7567 0.00000
30 0.8900 0.00000
31 1.0988 0.00000
32 1.1872 0.00000
33 1.3118 0.00000
34 1.4060 0.00000
35 1.6654 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
13.685 -16.768 -0.029 -0.020 0.001 0.037 0.025 -0.001
-16.768 20.576 0.038 0.025 -0.001 -0.047 -0.031 0.002
-0.029 0.038 -10.249 0.023 -0.047 12.660 -0.030 0.063
-0.020 0.025 0.023 -10.260 0.066 -0.030 12.675 -0.088
0.001 -0.001 -0.047 0.066 -10.342 0.063 -0.088 12.784
0.037 -0.047 12.660 -0.030 0.063 -15.558 0.041 -0.085
0.025 -0.031 -0.030 12.675 -0.088 0.041 -15.578 0.119
-0.001 0.002 0.063 -0.088 12.784 -0.085 0.119 -15.725
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.102 0.067 -0.005 0.041 0.027 -0.002
0.582 0.140 0.095 0.063 -0.003 0.018 0.012 -0.001
0.102 0.095 2.274 -0.044 0.097 0.280 -0.030 0.065
0.067 0.063 -0.044 2.306 -0.136 -0.030 0.297 -0.091
-0.005 -0.003 0.097 -0.136 2.462 0.065 -0.091 0.406
0.041 0.018 0.280 -0.030 0.065 0.039 -0.009 0.019
0.027 0.012 -0.030 0.297 -0.091 -0.009 0.044 -0.026
-0.002 -0.001 0.065 -0.091 0.406 0.019 -0.026 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 -53.82905 893.74063 5.52463 36.48530 -93.19520 -600.51251
Hartree 720.20607 1350.83940 744.84409 9.59216 -49.97459 -444.06308
E(xc) -204.45206 -203.65976 -204.20168 0.08458 -0.09871 -0.24244
Local -1257.65490 -2805.45496 -1323.73444 -42.71549 138.52638 1038.75256
n-local 16.22766 15.62813 17.02891 0.19633 -0.33991 0.11698
augment 8.04849 7.08947 6.78499 -0.17759 0.23090 -0.00279
Kinetic 760.97853 731.85296 743.14457 -3.69746 4.88062 6.19088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9421944 -2.4310595 -3.0758753 -0.2321770 0.0294896 0.2396036
in kB -4.7139172 -3.8949885 -4.9280977 -0.3719887 0.0472476 0.3838874
external PRESSURE = -4.5123344 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.155E+03 0.612E+02 0.315E+02 -.167E+03 -.692E+02 -.345E+00 0.121E+02 0.795E+01 -.122E-03 -.409E-03 -.215E-03
-.263E+02 -.433E+02 0.125E+03 0.128E+02 0.397E+02 -.136E+03 0.136E+02 0.349E+01 0.116E+02 -.746E-03 -.171E-03 -.740E-03
0.434E+02 0.724E+02 -.141E+03 -.369E+02 -.771E+02 0.154E+03 -.643E+01 0.475E+01 -.125E+02 -.327E-03 -.187E-03 0.275E-03
0.143E+02 -.185E+03 -.211E+02 0.907E+01 0.208E+03 0.393E+02 -.233E+02 -.234E+02 -.181E+02 -.797E-03 -.212E-03 -.356E-03
0.944E+02 0.145E+03 0.516E+00 -.968E+02 -.148E+03 -.771E+00 0.237E+01 0.267E+01 0.227E+00 -.343E-03 0.139E-03 0.429E-03
-.155E+03 0.671E+02 0.255E+02 0.159E+03 -.679E+02 -.256E+02 -.390E+01 0.913E+00 0.356E-02 -.176E-03 0.747E-03 -.515E-03
0.938E+02 -.416E+02 -.139E+03 -.954E+02 0.432E+02 0.141E+03 0.163E+01 -.162E+01 -.239E+01 -.224E-03 -.884E-03 0.233E-03
-.477E+02 -.143E+03 0.412E+02 0.480E+02 0.146E+03 -.409E+02 -.195E+00 -.307E+01 -.235E+00 -.277E-03 -.851E-03 -.120E-03
0.293E+01 0.449E+02 -.231E+02 -.255E+01 -.478E+02 0.247E+02 -.389E+00 0.278E+01 -.161E+01 -.781E-04 -.702E-04 0.210E-04
0.434E+02 0.171E+02 0.274E+02 -.460E+02 -.172E+02 -.294E+02 0.249E+01 0.105E+00 0.195E+01 -.777E-04 -.310E-04 0.827E-05
-.300E+02 0.281E+02 0.350E+02 0.313E+02 -.298E+02 -.374E+02 -.131E+01 0.165E+01 0.240E+01 0.367E-04 -.589E-04 -.328E-04
-.428E+02 0.285E+01 -.289E+02 0.447E+02 -.244E+01 0.312E+02 -.200E+01 -.397E+00 -.237E+01 0.716E-04 -.155E-04 -.140E-05
0.480E+02 -.296E+01 -.176E+02 -.512E+02 0.281E+01 0.179E+02 0.311E+01 0.187E+00 -.390E+00 -.421E-04 -.420E-04 0.137E-04
-.971E+01 -.144E+02 -.470E+02 0.112E+02 0.152E+02 0.499E+02 -.149E+01 -.822E+00 -.278E+01 -.331E-04 -.149E-04 0.758E-04
0.247E+02 -.302E+02 0.166E+02 -.276E+02 0.316E+02 -.170E+02 0.280E+01 -.131E+01 0.311E+00 -.655E-04 0.443E-04 -.110E-04
-.247E+02 -.204E+02 0.319E+02 0.263E+02 0.211E+02 -.342E+02 -.171E+01 -.765E+00 0.241E+01 0.444E-05 0.340E-04 -.411E-04
-.258E+02 -.260E+02 -.242E+02 0.271E+02 0.269E+02 0.268E+02 -.131E+01 -.941E+00 -.263E+01 -.130E-04 0.455E-04 0.277E-05
0.421E+02 -.221E+02 0.857E+02 -.449E+02 0.224E+02 -.937E+02 0.264E+01 -.283E+00 0.794E+01 -.221E-03 0.552E-05 -.492E-03
-----------------------------------------------------------------------------------------------
0.138E+02 0.395E+01 0.824E+01 -.426E-13 -.711E-14 -.711E-13 -.138E+02 -.393E+01 -.822E+01 -.343E-02 -.193E-02 -.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57287 2.64126 4.84188 0.109547 0.032011 -0.063021
5.42541 4.92902 3.71218 0.051957 -0.079409 0.030687
3.04129 3.60866 6.85692 0.023539 -0.001603 0.087529
2.97194 6.27626 6.29370 0.048462 0.087661 0.022907
3.24361 2.41044 5.76657 0.014412 -0.016829 -0.028096
5.88162 3.47134 4.31209 0.015983 0.037410 -0.067269
2.50873 5.08674 7.33961 0.028869 -0.008355 0.024770
5.65522 6.56191 3.68684 0.093079 -0.030191 0.009103
3.41847 1.13743 6.50319 -0.006208 -0.073592 0.054306
2.07152 2.36732 4.85390 -0.089466 -0.014869 -0.048102
6.49215 2.69549 3.20058 -0.015813 -0.038520 0.042971
6.83661 3.66654 5.44371 -0.031939 0.011689 -0.018840
1.03174 5.00010 7.50874 -0.041864 0.035872 -0.088664
3.18136 5.45182 8.60361 0.046590 -0.024191 0.093158
4.31209 7.18269 3.54441 -0.065272 0.109343 -0.009877
6.50274 6.93680 2.50500 -0.076468 -0.036997 0.140835
6.30521 7.01832 4.95610 -0.015835 0.001939 -0.101212
2.64829 6.28302 5.38156 -0.089574 0.008630 -0.081185
-----------------------------------------------------------------------------------
total drift: -0.013896 0.011369 0.013596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4058459869 eV
energy without entropy= -90.4303393446 energy(sigma->0) = -90.41401044
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.221
2 1.234 2.975 0.005 4.213
3 1.234 2.982 0.004 4.221
4 1.245 2.949 0.010 4.204
5 0.671 0.963 0.316 1.950
6 0.669 0.957 0.310 1.935
7 0.675 0.963 0.303 1.942
8 0.687 0.974 0.202 1.863
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 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 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.150
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.76 1.16 26.08
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): 161.531
User time (sec): 160.599
System time (sec): 0.932
Elapsed time (sec): 161.690
Maximum memory used (kb): 896472.
Average memory used (kb): N/A
Minor page faults: 173271
Major page faults: 0
Voluntary context switches: 3128