iterations/neb0_image07_iter55_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:02:23
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 0.470 0.218 0.483- 5 1.65 6 1.65
2 0.549 0.464 0.402- 6 1.63 8 1.64
3 0.333 0.355 0.674- 7 1.65 5 1.65
4 0.366 0.589 0.550- 7 1.64 8 1.66
5 0.332 0.225 0.572- 9 1.48 10 1.50 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.50 2 1.63 1 1.65
7 0.298 0.516 0.680- 14 1.50 13 1.50 4 1.64 3 1.65
8 0.501 0.611 0.455- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.328 0.105 0.660- 5 1.48
10 0.215 0.234 0.479- 5 1.50
11 0.663 0.252 0.324- 6 1.48
12 0.694 0.329 0.558- 6 1.50
13 0.149 0.537 0.676- 7 1.50
14 0.353 0.571 0.807- 7 1.50
15 0.346 0.812 0.418- 18 0.75
16 0.485 0.684 0.328- 8 1.48
17 0.601 0.680 0.541- 8 1.49
18 0.326 0.777 0.482- 15 0.75
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)
0.470353610 0.217816220 0.482577080
0.549394050 0.463676010 0.401750660
0.333205780 0.355351480 0.673883710
0.366411490 0.589417050 0.550261220
0.332049970 0.224942620 0.572089930
0.599044670 0.313451240 0.442643600
0.297739270 0.515938350 0.680068330
0.500902560 0.610894290 0.455467560
0.328081850 0.105288130 0.659808650
0.214755520 0.234062130 0.479004410
0.663218370 0.252046520 0.323711570
0.693561660 0.329208740 0.557549880
0.149329270 0.536535770 0.676077510
0.353370360 0.571271050 0.807480010
0.346195780 0.811788300 0.417974230
0.485167540 0.683991590 0.327746400
0.600994950 0.679833780 0.541147090
0.326309450 0.777004700 0.481816110
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)
0.47035361 0.21781622 0.48257708
0.54939405 0.46367601 0.40175066
0.33320578 0.35535148 0.67388371
0.36641149 0.58941705 0.55026122
0.33204997 0.22494262 0.57208993
0.59904467 0.31345124 0.44264360
0.29773927 0.51593835 0.68006833
0.50090256 0.61089429 0.45546756
0.32808185 0.10528813 0.65980865
0.21475552 0.23406213 0.47900441
0.66321837 0.25204652 0.32371157
0.69356166 0.32920874 0.55754988
0.14932927 0.53653577 0.67607751
0.35337036 0.57127105 0.80748001
0.34619578 0.81178830 0.41797423
0.48516754 0.68399159 0.32774640
0.60099495 0.67983378 0.54114709
0.32630945 0.77700470 0.48181611
position of ions in cartesian coordinates (Angst):
4.70353610 2.17816220 4.82577080
5.49394050 4.63676010 4.01750660
3.33205780 3.55351480 6.73883710
3.66411490 5.89417050 5.50261220
3.32049970 2.24942620 5.72089930
5.99044670 3.13451240 4.42643600
2.97739270 5.15938350 6.80068330
5.00902560 6.10894290 4.55467560
3.28081850 1.05288130 6.59808650
2.14755520 2.34062130 4.79004410
6.63218370 2.52046520 3.23711570
6.93561660 3.29208740 5.57549880
1.49329270 5.36535770 6.76077510
3.53370360 5.71271050 8.07480010
3.46195780 8.11788300 4.17974230
4.85167540 6.83991590 3.27746400
6.00994950 6.79833780 5.41147090
3.26309450 7.77004700 4.81816110
--------------------------------------------------------------------------------------------------------
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 1350
Maximum index for augmentation-charges 4070 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3769460E+03 (-0.1427419E+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 = 1120.00199280
-Hartree energ DENC = -2911.26056878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36431541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00518768
eigenvalues EBANDS = -264.88979361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.94595150 eV
energy without entropy = 376.94076382 energy(sigma->0) = 376.94422227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3726378E+03 (-0.3594005E+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 = 1120.00199280
-Hartree energ DENC = -2911.26056878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36431541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00627663
eigenvalues EBANDS = -637.52867036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.30816369 eV
energy without entropy = 4.30188706 energy(sigma->0) = 4.30607148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1005361E+03 (-0.1001988E+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 = 1120.00199280
-Hartree energ DENC = -2911.26056878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36431541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01616273
eigenvalues EBANDS = -738.07465923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.22793907 eV
energy without entropy = -96.24410180 energy(sigma->0) = -96.23332665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4491171E+01 (-0.4480809E+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 = 1120.00199280
-Hartree energ DENC = -2911.26056878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36431541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02258966
eigenvalues EBANDS = -742.57225704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.71910995 eV
energy without entropy = -100.74169961 energy(sigma->0) = -100.72663984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8935798E-01 (-0.8931490E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6938999 magnetization
Broyden mixing:
rms(total) = 0.22580E+01 rms(broyden)= 0.22571E+01
rms(prec ) = 0.27596E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -2911.26056878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36431541
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02213814
eigenvalues EBANDS = -742.66116350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.80846793 eV
energy without entropy = -100.83060607 energy(sigma->0) = -100.81584731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8557473E+01 (-0.3061496E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1260726 magnetization
Broyden mixing:
rms(total) = 0.11817E+01 rms(broyden)= 0.11813E+01
rms(prec ) = 0.13140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3012.76713595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10516665
PAW double counting = 3141.96987829 -3080.34341387
entropy T*S EENTRO = 0.02208192
eigenvalues EBANDS = -637.87471621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.25099517 eV
energy without entropy = -92.27307709 energy(sigma->0) = -92.25835581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8557708E+00 (-0.1652270E+00)
number of electron 50.0000030 magnetization
augmentation part 2.0397807 magnetization
Broyden mixing:
rms(total) = 0.48100E+00 rms(broyden)= 0.48094E+00
rms(prec ) = 0.58588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1111 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3039.19895095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23744055
PAW double counting = 4832.07377387 -4770.56454276
entropy T*S EENTRO = 0.01878691
eigenvalues EBANDS = -612.59887595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39522435 eV
energy without entropy = -91.41401126 energy(sigma->0) = -91.40148665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3806766E+00 (-0.5614603E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0593651 magnetization
Broyden mixing:
rms(total) = 0.16222E+00 rms(broyden)= 0.16220E+00
rms(prec ) = 0.22269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1818 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3055.05896038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52571951
PAW double counting = 5591.84113046 -5530.33911400
entropy T*S EENTRO = 0.01623175
eigenvalues EBANDS = -597.63669905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01454771 eV
energy without entropy = -91.03077947 energy(sigma->0) = -91.01995830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8456354E-01 (-0.1306492E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0612668 magnetization
Broyden mixing:
rms(total) = 0.42699E-01 rms(broyden)= 0.42677E-01
rms(prec ) = 0.87020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5830
2.4588 1.0945 1.0945 1.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3071.02801835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51742802
PAW double counting = 5883.47376765 -5822.02586146
entropy T*S EENTRO = 0.01591988
eigenvalues EBANDS = -582.52036390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92998418 eV
energy without entropy = -90.94590406 energy(sigma->0) = -90.93529080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9964668E-02 (-0.4777923E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0506315 magnetization
Broyden mixing:
rms(total) = 0.31066E-01 rms(broyden)= 0.31053E-01
rms(prec ) = 0.54064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
2.4484 2.4484 0.9326 1.1394 1.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3081.36708981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92454581
PAW double counting = 5900.28837927 -5838.85593169
entropy T*S EENTRO = 0.01621642
eigenvalues EBANDS = -572.56328349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92001951 eV
energy without entropy = -90.93623593 energy(sigma->0) = -90.92542498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4170453E-02 (-0.1100101E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0567564 magnetization
Broyden mixing:
rms(total) = 0.13002E-01 rms(broyden)= 0.12996E-01
rms(prec ) = 0.29879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
2.7471 2.1176 1.6382 0.9448 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3082.47296574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83115268
PAW double counting = 5818.35737953 -5756.88085896
entropy T*S EENTRO = 0.01609587
eigenvalues EBANDS = -571.41213733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92418996 eV
energy without entropy = -90.94028583 energy(sigma->0) = -90.92955525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3339032E-02 (-0.3923124E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0591862 magnetization
Broyden mixing:
rms(total) = 0.13865E-01 rms(broyden)= 0.13863E-01
rms(prec ) = 0.22339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
3.1624 2.6488 1.7114 1.0152 1.0152 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3085.25678111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91178862
PAW double counting = 5829.36307705 -5767.87803294
entropy T*S EENTRO = 0.01598746
eigenvalues EBANDS = -568.72071207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92752899 eV
energy without entropy = -90.94351645 energy(sigma->0) = -90.93285815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3270996E-02 (-0.1518233E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0565930 magnetization
Broyden mixing:
rms(total) = 0.60166E-02 rms(broyden)= 0.60140E-02
rms(prec ) = 0.11151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7605
4.0440 2.4671 2.2519 0.9417 1.0791 1.0791 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3086.68256483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92250632
PAW double counting = 5826.71148201 -5765.22772768
entropy T*S EENTRO = 0.01606463
eigenvalues EBANDS = -567.30770443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93079999 eV
energy without entropy = -90.94686462 energy(sigma->0) = -90.93615487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2800837E-02 (-0.9763626E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0547499 magnetization
Broyden mixing:
rms(total) = 0.52133E-02 rms(broyden)= 0.52110E-02
rms(prec ) = 0.79477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8798
5.2464 2.6387 2.3561 1.5327 1.0986 1.0986 0.9143 1.0162 1.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.79048316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95629532
PAW double counting = 5841.64941921 -5780.16875539
entropy T*S EENTRO = 0.01608592
eigenvalues EBANDS = -566.23330672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93360083 eV
energy without entropy = -90.94968675 energy(sigma->0) = -90.93896280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2807277E-02 (-0.3153318E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0548089 magnetization
Broyden mixing:
rms(total) = 0.37637E-02 rms(broyden)= 0.37633E-02
rms(prec ) = 0.52171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9655
6.2993 2.8413 2.3876 1.9491 1.0833 1.0833 0.9360 0.9360 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3088.03332453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95294357
PAW double counting = 5840.46893458 -5778.98991018
entropy T*S EENTRO = 0.01608714
eigenvalues EBANDS = -565.98828266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93640810 eV
energy without entropy = -90.95249524 energy(sigma->0) = -90.94177048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1188076E-02 (-0.3611489E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0564018 magnetization
Broyden mixing:
rms(total) = 0.23500E-02 rms(broyden)= 0.23478E-02
rms(prec ) = 0.32476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0214
6.7980 3.2429 2.6054 1.9811 1.0670 1.0670 1.2977 1.1596 1.1596 0.9287
0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.86622323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93689225
PAW double counting = 5833.51377974 -5772.03154785
entropy T*S EENTRO = 0.01606975
eigenvalues EBANDS = -566.14371083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93759618 eV
energy without entropy = -90.95366593 energy(sigma->0) = -90.94295276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.6658922E-03 (-0.1127079E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0561183 magnetization
Broyden mixing:
rms(total) = 0.13190E-02 rms(broyden)= 0.13182E-02
rms(prec ) = 0.16810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
6.9701 3.3968 2.5880 2.1791 1.7330 1.0780 1.0780 1.1158 1.1158 0.9379
0.9379 0.7097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.89241165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93836190
PAW double counting = 5835.13235485 -5773.65070591
entropy T*S EENTRO = 0.01608231
eigenvalues EBANDS = -566.11908757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93826207 eV
energy without entropy = -90.95434438 energy(sigma->0) = -90.94362284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1741516E-03 (-0.3398451E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0559251 magnetization
Broyden mixing:
rms(total) = 0.10933E-02 rms(broyden)= 0.10931E-02
rms(prec ) = 0.13668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0259
7.3524 3.9289 2.5383 2.4496 1.8440 1.0383 1.0383 1.1404 1.1404 1.0369
1.0369 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.87030546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93767360
PAW double counting = 5835.31099870 -5773.82937365
entropy T*S EENTRO = 0.01608266
eigenvalues EBANDS = -566.14065606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93843622 eV
energy without entropy = -90.95451888 energy(sigma->0) = -90.94379711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.8173043E-04 (-0.1298932E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0558192 magnetization
Broyden mixing:
rms(total) = 0.43229E-03 rms(broyden)= 0.43197E-03
rms(prec ) = 0.57002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
7.4339 4.0420 2.5693 2.4683 1.8029 1.0857 1.0857 1.1395 1.1395 1.0485
1.0485 0.9113 0.7973 0.7973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.86037335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93733594
PAW double counting = 5835.62548658 -5774.14405731
entropy T*S EENTRO = 0.01608082
eigenvalues EBANDS = -566.15013464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93851795 eV
energy without entropy = -90.95459878 energy(sigma->0) = -90.94387823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2359959E-04 (-0.8562237E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0559004 magnetization
Broyden mixing:
rms(total) = 0.29767E-03 rms(broyden)= 0.29737E-03
rms(prec ) = 0.39586E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
7.6991 4.4254 2.5609 2.5609 1.5966 1.5966 1.0876 1.0876 1.1783 1.1783
1.0793 1.0793 0.9308 0.9308 0.7840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.84752679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93653034
PAW double counting = 5835.43938417 -5773.95777952
entropy T*S EENTRO = 0.01607857
eigenvalues EBANDS = -566.16237233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93854155 eV
energy without entropy = -90.95462013 energy(sigma->0) = -90.94390108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2936504E-04 (-0.3543564E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0559023 magnetization
Broyden mixing:
rms(total) = 0.19877E-03 rms(broyden)= 0.19872E-03
rms(prec ) = 0.25919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9946
7.8963 4.7181 2.8319 2.5018 1.9436 1.9436 1.0614 1.0614 1.0889 1.0889
1.1129 1.1129 0.9441 0.9441 0.8318 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.84827060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93658520
PAW double counting = 5835.70377715 -5774.22223178
entropy T*S EENTRO = 0.01608017
eigenvalues EBANDS = -566.16165506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93857092 eV
energy without entropy = -90.95465109 energy(sigma->0) = -90.94393098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1164422E-04 (-0.1699274E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0558812 magnetization
Broyden mixing:
rms(total) = 0.13559E-03 rms(broyden)= 0.13556E-03
rms(prec ) = 0.17246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
7.9548 4.9207 2.8964 2.4949 2.0951 1.9419 1.1930 1.1930 1.1563 1.1563
1.1580 1.1580 0.9913 0.9913 0.8980 0.8980 0.7771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.85598314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93715338
PAW double counting = 5836.11235808 -5774.63091715
entropy T*S EENTRO = 0.01607952
eigenvalues EBANDS = -566.15441725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93858256 eV
energy without entropy = -90.95466208 energy(sigma->0) = -90.94394240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.2964171E-05 (-0.6932254E-07)
number of electron 50.0000030 magnetization
augmentation part 2.0558812 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1120.00199280
-Hartree energ DENC = -3087.85733977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93726169
PAW double counting = 5836.16470057 -5774.68330398
entropy T*S EENTRO = 0.01607854
eigenvalues EBANDS = -566.15312657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93858553 eV
energy without entropy = -90.95466406 energy(sigma->0) = -90.94394504
--------------------------------------------------------------------------------------------------------
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 -79.6626 2 -79.6627 3 -79.6980 4 -79.7633 5 -93.1606
6 -93.0975 7 -93.2091 8 -93.1950 9 -39.6611 10 -39.6864
11 -39.6741 12 -39.6276 13 -39.6946 14 -39.6810 15 -40.3274
16 -39.6898 17 -39.7141 18 -40.4867
E-fermi : -5.7445 XC(G=0): -2.5763 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3299 2.00000
2 -23.7922 2.00000
3 -23.7684 2.00000
4 -23.2185 2.00000
5 -14.2661 2.00000
6 -13.0392 2.00000
7 -13.0016 2.00000
8 -11.0280 2.00000
9 -10.5137 2.00000
10 -9.9816 2.00000
11 -9.5819 2.00000
12 -9.2590 2.00000
13 -9.1703 2.00000
14 -8.9303 2.00000
15 -8.5125 2.00000
16 -8.4389 2.00000
17 -8.0183 2.00000
18 -7.6298 2.00000
19 -7.5601 2.00000
20 -7.1214 2.00000
21 -6.9222 2.00000
22 -6.6880 2.00000
23 -6.2063 2.00521
24 -6.1761 2.00929
25 -5.9066 1.98549
26 0.1610 0.00000
27 0.3419 0.00000
28 0.4442 0.00000
29 0.6117 0.00000
30 0.7903 0.00000
31 1.2958 0.00000
32 1.4412 0.00000
33 1.5025 0.00000
34 1.5527 0.00000
35 1.7395 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3303 2.00000
2 -23.7927 2.00000
3 -23.7690 2.00000
4 -23.2190 2.00000
5 -14.2663 2.00000
6 -13.0396 2.00000
7 -13.0019 2.00000
8 -11.0286 2.00000
9 -10.5130 2.00000
10 -9.9816 2.00000
11 -9.5829 2.00000
12 -9.2596 2.00000
13 -9.1714 2.00000
14 -8.9303 2.00000
15 -8.5124 2.00000
16 -8.4401 2.00000
17 -8.0186 2.00000
18 -7.6308 2.00000
19 -7.5610 2.00000
20 -7.1228 2.00000
21 -6.9233 2.00000
22 -6.6893 2.00000
23 -6.2021 2.00566
24 -6.1771 2.00911
25 -5.9128 1.99994
26 0.3010 0.00000
27 0.3758 0.00000
28 0.4712 0.00000
29 0.6528 0.00000
30 0.7501 0.00000
31 0.9488 0.00000
32 1.3664 0.00000
33 1.4885 0.00000
34 1.6409 0.00000
35 1.7285 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3303 2.00000
2 -23.7928 2.00000
3 -23.7689 2.00000
4 -23.2189 2.00000
5 -14.2653 2.00000
6 -13.0425 2.00000
7 -13.0019 2.00000
8 -11.0249 2.00000
9 -10.4968 2.00000
10 -9.9980 2.00000
11 -9.5932 2.00000
12 -9.2808 2.00000
13 -9.1685 2.00000
14 -8.9297 2.00000
15 -8.4825 2.00000
16 -8.4250 2.00000
17 -8.0381 2.00000
18 -7.6152 2.00000
19 -7.5602 2.00000
20 -7.1252 2.00000
21 -6.9176 2.00000
22 -6.7050 2.00000
23 -6.2094 2.00489
24 -6.1866 2.00765
25 -5.9007 1.97002
26 0.2333 0.00000
27 0.4207 0.00000
28 0.5128 0.00000
29 0.6065 0.00000
30 0.9055 0.00000
31 1.1663 0.00000
32 1.2417 0.00000
33 1.4893 0.00000
34 1.5230 0.00000
35 1.7055 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3303 2.00000
2 -23.7928 2.00000
3 -23.7690 2.00000
4 -23.2189 2.00000
5 -14.2663 2.00000
6 -13.0395 2.00000
7 -13.0019 2.00000
8 -11.0285 2.00000
9 -10.5138 2.00000
10 -9.9821 2.00000
11 -9.5822 2.00000
12 -9.2595 2.00000
13 -9.1712 2.00000
14 -8.9308 2.00000
15 -8.5130 2.00000
16 -8.4384 2.00000
17 -8.0194 2.00000
18 -7.6305 2.00000
19 -7.5609 2.00000
20 -7.1226 2.00000
21 -6.9212 2.00000
22 -6.6893 2.00000
23 -6.2071 2.00512
24 -6.1778 2.00899
25 -5.9086 1.99016
26 0.2723 0.00000
27 0.4065 0.00000
28 0.5125 0.00000
29 0.5577 0.00000
30 0.7615 0.00000
31 0.8914 0.00000
32 1.3224 0.00000
33 1.5990 0.00000
34 1.6614 0.00000
35 1.7746 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3303 2.00000
2 -23.7927 2.00000
3 -23.7690 2.00000
4 -23.2189 2.00000
5 -14.2653 2.00000
6 -13.0427 2.00000
7 -13.0019 2.00000
8 -11.0248 2.00000
9 -10.4958 2.00000
10 -9.9975 2.00000
11 -9.5939 2.00000
12 -9.2807 2.00000
13 -9.1691 2.00000
14 -8.9294 2.00000
15 -8.4817 2.00000
16 -8.4258 2.00000
17 -8.0380 2.00000
18 -7.6153 2.00000
19 -7.5604 2.00000
20 -7.1256 2.00000
21 -6.9182 2.00000
22 -6.7051 2.00000
23 -6.2055 2.00529
24 -6.1859 2.00775
25 -5.9063 1.98456
26 0.3388 0.00000
27 0.5128 0.00000
28 0.5545 0.00000
29 0.6789 0.00000
30 0.8735 0.00000
31 0.9186 0.00000
32 1.2844 0.00000
33 1.3956 0.00000
34 1.4437 0.00000
35 1.5652 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.7928 2.00000
3 -23.7690 2.00000
4 -23.2189 2.00000
5 -14.2653 2.00000
6 -13.0425 2.00000
7 -13.0018 2.00000
8 -11.0249 2.00000
9 -10.4965 2.00000
10 -9.9980 2.00000
11 -9.5931 2.00000
12 -9.2808 2.00000
13 -9.1691 2.00000
14 -8.9300 2.00000
15 -8.4821 2.00000
16 -8.4241 2.00000
17 -8.0388 2.00000
18 -7.6153 2.00000
19 -7.5601 2.00000
20 -7.1252 2.00000
21 -6.9161 2.00000
22 -6.7049 2.00000
23 -6.2092 2.00492
24 -6.1878 2.00748
25 -5.9018 1.97305
26 0.3373 0.00000
27 0.4095 0.00000
28 0.5504 0.00000
29 0.6672 0.00000
30 0.9203 0.00000
31 0.9738 0.00000
32 1.2135 0.00000
33 1.3704 0.00000
34 1.5443 0.00000
35 1.6585 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3303 2.00000
2 -23.7928 2.00000
3 -23.7689 2.00000
4 -23.2190 2.00000
5 -14.2663 2.00000
6 -13.0396 2.00000
7 -13.0019 2.00000
8 -11.0286 2.00000
9 -10.5127 2.00000
10 -9.9816 2.00000
11 -9.5829 2.00000
12 -9.2596 2.00000
13 -9.1720 2.00000
14 -8.9304 2.00000
15 -8.5124 2.00000
16 -8.4389 2.00000
17 -8.0192 2.00000
18 -7.6307 2.00000
19 -7.5612 2.00000
20 -7.1229 2.00000
21 -6.9218 2.00000
22 -6.6893 2.00000
23 -6.2024 2.00563
24 -6.1777 2.00902
25 -5.9139 2.00227
26 0.2794 0.00000
27 0.4285 0.00000
28 0.5567 0.00000
29 0.6549 0.00000
30 0.8377 0.00000
31 0.9995 0.00000
32 1.2427 0.00000
33 1.3388 0.00000
34 1.5325 0.00000
35 1.6790 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.7924 2.00000
3 -23.7686 2.00000
4 -23.2186 2.00000
5 -14.2652 2.00000
6 -13.0424 2.00000
7 -13.0017 2.00000
8 -11.0244 2.00000
9 -10.4953 2.00000
10 -9.9972 2.00000
11 -9.5935 2.00000
12 -9.2803 2.00000
13 -9.1695 2.00000
14 -8.9292 2.00000
15 -8.4810 2.00000
16 -8.4246 2.00000
17 -8.0380 2.00000
18 -7.6147 2.00000
19 -7.5599 2.00000
20 -7.1251 2.00000
21 -6.9164 2.00000
22 -6.7045 2.00000
23 -6.2047 2.00538
24 -6.1867 2.00764
25 -5.9067 1.98550
26 0.3630 0.00000
27 0.5006 0.00000
28 0.5642 0.00000
29 0.6862 0.00000
30 0.9654 0.00000
31 1.1402 0.00000
32 1.2016 0.00000
33 1.3116 0.00000
34 1.4313 0.00000
35 1.5683 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
13.674 -16.754 -0.048 -0.024 0.005 0.060 0.030 -0.006
-16.754 20.558 0.061 0.031 -0.006 -0.077 -0.039 0.008
-0.048 0.061 -10.250 0.009 -0.037 12.662 -0.012 0.050
-0.024 0.031 0.009 -10.247 0.059 -0.012 12.658 -0.078
0.005 -0.006 -0.037 0.059 -10.339 0.050 -0.078 12.780
0.060 -0.077 12.662 -0.012 0.050 -15.561 0.016 -0.067
0.030 -0.039 -0.012 12.658 -0.078 0.016 -15.555 0.105
-0.006 0.008 0.050 -0.078 12.780 -0.067 0.105 -15.720
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.165 0.081 -0.018 0.067 0.033 -0.007
0.564 0.139 0.156 0.078 -0.016 0.031 0.015 -0.003
0.165 0.156 2.268 -0.025 0.073 0.284 -0.014 0.052
0.081 0.078 -0.025 2.282 -0.114 -0.014 0.283 -0.080
-0.018 -0.016 0.073 -0.114 2.438 0.052 -0.081 0.405
0.067 0.031 0.284 -0.014 0.052 0.040 -0.004 0.015
0.033 0.015 -0.014 0.283 -0.081 -0.004 0.041 -0.023
-0.007 -0.003 0.052 -0.080 0.405 0.015 -0.023 0.075
------------------------ 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 37.66703 1269.52080 -187.18798 -69.25934 -39.84812 -722.21729
Hartree 761.94641 1713.24029 612.66561 -53.59206 -31.95005 -471.60663
E(xc) -204.64403 -203.96269 -204.78326 -0.11854 -0.10546 -0.60902
Local -1380.37577 -3542.36621 -1011.06937 122.24294 69.28755 1171.08972
n-local 14.26441 14.30484 15.84055 0.56159 0.78928 -0.07657
augment 7.66549 6.96433 7.71769 -0.04563 -0.07474 0.77707
Kinetic 752.68275 734.37359 755.10780 -1.32519 0.97182 23.12576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2606423 -0.3919989 -4.1759059 -1.5362417 -0.9297204 0.4830433
in kB -5.2241271 -0.6280518 -6.6905418 -2.4613317 -1.4895769 0.7739211
external PRESSURE = -4.1809069 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
-----------------------------------------------------------------------------------------------
-.366E+02 0.199E+03 0.714E+02 0.386E+02 -.218E+03 -.812E+02 -.194E+01 0.197E+02 0.990E+01 -.180E-04 -.539E-03 -.171E-03
-.110E+03 -.412E+02 0.172E+03 0.110E+03 0.426E+02 -.191E+03 0.609E+00 -.130E+01 0.196E+02 0.828E-04 -.138E-03 -.308E-03
0.614E+02 0.697E+02 -.192E+03 -.542E+02 -.763E+02 0.211E+03 -.726E+01 0.653E+01 -.184E+02 0.780E-04 -.283E-03 0.274E-03
0.941E+02 -.149E+03 0.281E+00 -.106E+03 0.158E+03 -.726E+01 0.116E+02 -.946E+01 0.678E+01 -.223E-03 0.429E-03 0.160E-03
0.122E+03 0.138E+03 -.977E+01 -.124E+03 -.140E+03 0.101E+02 0.237E+01 0.234E+01 -.162E+00 0.516E-03 -.101E-03 -.252E-03
-.173E+03 0.753E+02 0.370E+02 0.176E+03 -.753E+02 -.371E+02 -.324E+01 -.263E+00 0.179E+00 -.485E-03 -.352E-03 0.502E-04
0.111E+03 -.822E+02 -.142E+03 -.112E+03 0.832E+02 0.145E+03 0.153E+01 -.104E+01 -.228E+01 -.822E-04 -.129E-03 0.246E-03
-.787E+02 -.154E+03 0.542E+02 0.825E+02 0.156E+03 -.558E+02 -.367E+01 -.241E+01 0.166E+01 0.186E-03 0.734E-05 -.185E-03
0.115E+02 0.420E+02 -.288E+02 -.116E+02 -.446E+02 0.307E+02 0.677E-01 0.258E+01 -.192E+01 0.199E-04 -.300E-04 -.154E-04
0.462E+02 0.137E+02 0.270E+02 -.484E+02 -.135E+02 -.288E+02 0.242E+01 -.179E+00 0.193E+01 0.210E-04 -.242E-04 -.101E-04
-.326E+02 0.235E+02 0.390E+02 0.340E+02 -.248E+02 -.415E+02 -.138E+01 0.132E+01 0.259E+01 -.236E-04 -.393E-04 -.168E-04
-.460E+02 0.542E+01 -.294E+02 0.479E+02 -.524E+01 0.317E+02 -.197E+01 -.358E+00 -.237E+01 0.119E-05 -.207E-04 0.207E-04
0.511E+02 -.133E+02 -.123E+02 -.540E+02 0.137E+02 0.121E+02 0.309E+01 -.425E+00 0.552E-01 -.514E-04 0.258E-05 0.420E-04
-.548E+01 -.225E+02 -.490E+02 0.665E+01 0.235E+02 0.515E+02 -.115E+01 -.116E+01 -.268E+01 0.829E-05 0.258E-04 0.664E-04
0.711E+01 -.298E+02 0.299E+02 -.604E+01 0.325E+02 -.341E+02 -.127E+01 -.233E+01 0.429E+01 0.103E-04 0.361E-04 0.308E-04
-.346E+01 -.315E+02 0.446E+02 0.296E+01 0.331E+02 -.474E+02 0.262E+00 -.157E+01 0.284E+01 0.242E-04 0.411E-04 -.506E-04
-.400E+02 -.327E+02 -.198E+02 0.422E+02 0.342E+02 0.216E+02 -.212E+01 -.150E+01 -.182E+01 0.201E-04 0.410E-04 0.958E-05
0.227E+02 -.231E+02 -.745E+01 -.243E+02 0.213E+02 0.116E+02 0.144E+01 0.235E+01 -.429E+01 0.727E-05 0.648E-04 0.802E-05
-----------------------------------------------------------------------------------------------
0.598E+00 -.128E+02 -.159E+02 0.568E-13 -.320E-13 -.888E-14 -.589E+00 0.128E+02 0.159E+02 0.912E-04 -.101E-02 -.101E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70354 2.17816 4.82577 0.074707 0.181073 0.083393
5.49394 4.63676 4.01751 0.108840 0.011066 0.014436
3.33206 3.55351 6.73884 -0.079687 -0.102326 -0.052175
3.66411 5.89417 5.50261 0.121898 -0.039360 -0.202373
3.32050 2.24943 5.72090 0.012447 0.035254 0.129868
5.99045 3.13451 4.42644 0.029982 -0.212831 0.062267
2.97739 5.15938 6.80068 -0.026541 -0.040770 0.099810
5.00903 6.10894 4.55468 0.045942 -0.254782 0.026117
3.28082 1.05288 6.59809 -0.051189 -0.063742 -0.075464
2.14756 2.34062 4.79004 0.141636 -0.024171 0.111428
6.63218 2.52047 3.23712 0.016341 -0.025788 0.037391
6.93562 3.29209 5.57550 -0.063374 -0.180160 -0.011361
1.49329 5.36536 6.76078 0.194547 -0.010709 -0.113709
3.53370 5.71271 8.07480 0.014208 -0.084042 -0.158201
3.46196 8.11788 4.17974 -0.187752 0.360458 0.069004
4.85168 6.83992 3.27746 -0.246380 0.032894 0.074333
6.00995 6.79834 5.41147 0.120979 -0.067046 0.027048
3.26309 7.77005 4.81816 -0.226605 0.484984 -0.121812
-----------------------------------------------------------------------------------
total drift: 0.008176 0.010447 -0.015055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9385855275 eV
energy without entropy= -90.9546640635 energy(sigma->0) = -90.94394504
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.963 0.005 4.207
2 1.237 2.979 0.005 4.221
3 1.238 2.967 0.005 4.209
4 1.235 2.976 0.005 4.216
5 0.673 0.949 0.298 1.919
6 0.673 0.958 0.306 1.937
7 0.671 0.951 0.304 1.926
8 0.673 0.950 0.301 1.925
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
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): 162.445
User time (sec): 161.545
System time (sec): 0.900
Elapsed time (sec): 162.591
Maximum memory used (kb): 888600.
Average memory used (kb): N/A
Minor page faults: 184802
Major page faults: 0
Voluntary context switches: 2690