iterations/neb0_image04_iter124_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 02:15:47
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 0.467 0.237 0.489- 5 1.64 6 1.65
2 0.523 0.488 0.406- 6 1.63 8 1.66
3 0.318 0.355 0.680- 7 1.64 5 1.65
4 0.338 0.603 0.577- 18 0.97 7 1.66
5 0.328 0.228 0.576- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.585 0.341 0.441- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.277 0.513 0.701- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.531 0.653 0.402- 15 1.49 16 1.50 17 1.50 2 1.66
9 0.331 0.103 0.656- 5 1.49
10 0.210 0.231 0.484- 5 1.49
11 0.645 0.280 0.319- 6 1.49
12 0.685 0.353 0.551- 6 1.50
13 0.130 0.529 0.698- 7 1.48
14 0.341 0.558 0.827- 7 1.48
15 0.406 0.735 0.396- 8 1.49
16 0.594 0.684 0.270- 8 1.50
17 0.613 0.702 0.517- 8 1.50
18 0.287 0.677 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466528930 0.237351080 0.489285280
0.523105440 0.487510460 0.405641560
0.317999910 0.355296240 0.680373880
0.338415100 0.602910750 0.576508810
0.327966210 0.228410450 0.575993110
0.585243320 0.340569600 0.440829280
0.277335940 0.512525730 0.701028820
0.530972660 0.653093930 0.401807300
0.330752770 0.103212290 0.655867870
0.210390080 0.231050630 0.484471590
0.645120220 0.280407520 0.318530320
0.685265680 0.353348010 0.551211930
0.129837610 0.528960190 0.698414790
0.340678930 0.558457800 0.826673790
0.406400940 0.735372740 0.395922570
0.593977360 0.684456160 0.269902840
0.612913930 0.702204740 0.516953210
0.287181040 0.677379610 0.541641050
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)
0.46652893 0.23735108 0.48928528
0.52310544 0.48751046 0.40564156
0.31799991 0.35529624 0.68037388
0.33841510 0.60291075 0.57650881
0.32796621 0.22841045 0.57599311
0.58524332 0.34056960 0.44082928
0.27733594 0.51252573 0.70102882
0.53097266 0.65309393 0.40180730
0.33075277 0.10321229 0.65586787
0.21039008 0.23105063 0.48447159
0.64512022 0.28040752 0.31853032
0.68526568 0.35334801 0.55121193
0.12983761 0.52896019 0.69841479
0.34067893 0.55845780 0.82667379
0.40640094 0.73537274 0.39592257
0.59397736 0.68445616 0.26990284
0.61291393 0.70220474 0.51695321
0.28718104 0.67737961 0.54164105
position of ions in cartesian coordinates (Angst):
4.66528930 2.37351080 4.89285280
5.23105440 4.87510460 4.05641560
3.17999910 3.55296240 6.80373880
3.38415100 6.02910750 5.76508810
3.27966210 2.28410450 5.75993110
5.85243320 3.40569600 4.40829280
2.77335940 5.12525730 7.01028820
5.30972660 6.53093930 4.01807300
3.30752770 1.03212290 6.55867870
2.10390080 2.31050630 4.84471590
6.45120220 2.80407520 3.18530320
6.85265680 3.53348010 5.51211930
1.29837610 5.28960190 6.98414790
3.40678930 5.58457800 8.26673790
4.06400940 7.35372740 3.95922570
5.93977360 6.84456160 2.69902840
6.12913930 7.02204740 5.16953210
2.87181040 6.77379610 5.41641050
--------------------------------------------------------------------------------------------------------
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 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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 1334
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) : 0.3700204E+03 (-0.1431423E+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 = 1036.46226000
-Hartree energ DENC = -2829.39338411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18151707
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00051298
eigenvalues EBANDS = -269.95535355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.02037038 eV
energy without entropy = 370.01985739 energy(sigma->0) = 370.02019938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3662020E+03 (-0.3542945E+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 = 1036.46226000
-Hartree energ DENC = -2829.39338411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18151707
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00223628
eigenvalues EBANDS = -636.15909228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81835494 eV
energy without entropy = 3.81611866 energy(sigma->0) = 3.81760952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9936180E+02 (-0.9904790E+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 = 1036.46226000
-Hartree energ DENC = -2829.39338411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18151707
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02501877
eigenvalues EBANDS = -735.54367163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54344191 eV
energy without entropy = -95.56846068 energy(sigma->0) = -95.55178150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4355784E+01 (-0.4344630E+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 = 1036.46226000
-Hartree energ DENC = -2829.39338411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18151707
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03611298
eigenvalues EBANDS = -739.91054982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.89922590 eV
energy without entropy = -99.93533887 energy(sigma->0) = -99.91126356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8421130E-01 (-0.8417196E-01)
number of electron 49.9999956 magnetization
augmentation part 2.6720125 magnetization
Broyden mixing:
rms(total) = 0.22207E+01 rms(broyden)= 0.22196E+01
rms(prec ) = 0.27291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -2829.39338411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18151707
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03539006
eigenvalues EBANDS = -739.99403820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98343719 eV
energy without entropy = -100.01882726 energy(sigma->0) = -99.99523388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8532341E+01 (-0.3011450E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1173279 magnetization
Broyden mixing:
rms(total) = 0.11596E+01 rms(broyden)= 0.11593E+01
rms(prec ) = 0.12962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
1.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -2931.93734218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83517253
PAW double counting = 3103.59973774 -3042.00601590
entropy T*S EENTRO = 0.02497395
eigenvalues EBANDS = -634.06503361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45109628 eV
energy without entropy = -91.47607023 energy(sigma->0) = -91.45942093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8552562E+00 (-0.1750354E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0304652 magnetization
Broyden mixing:
rms(total) = 0.47916E+00 rms(broyden)= 0.47910E+00
rms(prec ) = 0.58814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
1.1292 1.4163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -2959.03372079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94990040
PAW double counting = 4726.92164623 -4665.45181304
entropy T*S EENTRO = 0.02332538
eigenvalues EBANDS = -608.10258942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59584006 eV
energy without entropy = -90.61916543 energy(sigma->0) = -90.60361518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3988231E+00 (-0.5559302E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0514511 magnetization
Broyden mixing:
rms(total) = 0.16382E+00 rms(broyden)= 0.16380E+00
rms(prec ) = 0.22905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4675
2.1877 1.1073 1.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -2974.82762371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20747787
PAW double counting = 5447.21589181 -5385.75463060
entropy T*S EENTRO = 0.02115969
eigenvalues EBANDS = -593.15670320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19701695 eV
energy without entropy = -90.21817664 energy(sigma->0) = -90.20407018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9445310E-01 (-0.1324480E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0552063 magnetization
Broyden mixing:
rms(total) = 0.44115E-01 rms(broyden)= 0.44091E-01
rms(prec ) = 0.92185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
2.4031 1.1095 1.1095 1.5214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -2991.01328682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20863572
PAW double counting = 5733.57008745 -5672.16012447
entropy T*S EENTRO = 0.01666822
eigenvalues EBANDS = -577.82195514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10256385 eV
energy without entropy = -90.11923207 energy(sigma->0) = -90.10811992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9633519E-02 (-0.6032465E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0434068 magnetization
Broyden mixing:
rms(total) = 0.35739E-01 rms(broyden)= 0.35722E-01
rms(prec ) = 0.60848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
2.2816 2.2816 0.9403 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3000.67958516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60275948
PAW double counting = 5767.78307788 -5706.38781674
entropy T*S EENTRO = 0.01349015
eigenvalues EBANDS = -568.52226714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09293033 eV
energy without entropy = -90.10642048 energy(sigma->0) = -90.09742705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4090609E-02 (-0.1594261E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0501687 magnetization
Broyden mixing:
rms(total) = 0.14708E-01 rms(broyden)= 0.14702E-01
rms(prec ) = 0.34891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.5699 2.2026 0.9662 1.1788 1.1756 1.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3001.19911497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49517884
PAW double counting = 5693.54351106 -5632.10113738
entropy T*S EENTRO = 0.01334632
eigenvalues EBANDS = -567.94621601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09702094 eV
energy without entropy = -90.11036726 energy(sigma->0) = -90.10146971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1589246E-02 (-0.5285340E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0511295 magnetization
Broyden mixing:
rms(total) = 0.14536E-01 rms(broyden)= 0.14532E-01
rms(prec ) = 0.25938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
2.6945 2.6945 0.9441 1.1965 1.1965 1.0882 1.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3004.19553861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59792501
PAW double counting = 5704.70125762 -5643.25384925
entropy T*S EENTRO = 0.01300554
eigenvalues EBANDS = -565.05882171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09861019 eV
energy without entropy = -90.11161573 energy(sigma->0) = -90.10294537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.3087297E-02 (-0.2739470E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0485372 magnetization
Broyden mixing:
rms(total) = 0.77320E-02 rms(broyden)= 0.77293E-02
rms(prec ) = 0.15423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
3.8683 2.4216 2.3475 0.9350 1.0969 1.0969 1.0386 1.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3005.58589152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61299016
PAW double counting = 5700.10265182 -5638.65387656
entropy T*S EENTRO = 0.01263113
eigenvalues EBANDS = -563.68761371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10169748 eV
energy without entropy = -90.11432861 energy(sigma->0) = -90.10590786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4044118E-02 (-0.1468065E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0475814 magnetization
Broyden mixing:
rms(total) = 0.67324E-02 rms(broyden)= 0.67302E-02
rms(prec ) = 0.98993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
4.4533 2.4342 2.4342 1.1824 1.1824 1.0686 0.8884 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.12502090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65134429
PAW double counting = 5713.35930609 -5651.90919103
entropy T*S EENTRO = 0.01251463
eigenvalues EBANDS = -562.19210588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10574160 eV
energy without entropy = -90.11825623 energy(sigma->0) = -90.10991315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2210124E-02 (-0.3092836E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0471734 magnetization
Broyden mixing:
rms(total) = 0.44131E-02 rms(broyden)= 0.44126E-02
rms(prec ) = 0.67505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8517
5.7403 2.7200 2.1634 1.7165 1.0827 1.0827 1.1332 1.1332 0.9324 0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.42610964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65309118
PAW double counting = 5709.30316805 -5647.85481826
entropy T*S EENTRO = 0.01254282
eigenvalues EBANDS = -561.89323707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10795173 eV
energy without entropy = -90.12049454 energy(sigma->0) = -90.11213267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1748547E-02 (-0.7112915E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0486830 magnetization
Broyden mixing:
rms(total) = 0.32984E-02 rms(broyden)= 0.32948E-02
rms(prec ) = 0.46033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.0068 2.8869 2.3901 1.7693 1.1194 1.1194 1.1752 1.1752 0.9709 0.9374
0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.28962434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63442028
PAW double counting = 5702.36571294 -5640.91449975
entropy T*S EENTRO = 0.01260323
eigenvalues EBANDS = -562.01572383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10970027 eV
energy without entropy = -90.12230350 energy(sigma->0) = -90.11390135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.9130527E-03 (-0.1955318E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0486712 magnetization
Broyden mixing:
rms(total) = 0.14435E-02 rms(broyden)= 0.14428E-02
rms(prec ) = 0.19924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9615
6.6961 3.5661 2.5382 2.1766 1.1062 1.1062 1.4056 1.1508 1.1508 0.8982
0.8982 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.31712001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63398997
PAW double counting = 5705.78024984 -5644.32997227
entropy T*S EENTRO = 0.01255787
eigenvalues EBANDS = -561.98772994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11061333 eV
energy without entropy = -90.12317120 energy(sigma->0) = -90.11479928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.4048885E-03 (-0.6063465E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0485974 magnetization
Broyden mixing:
rms(total) = 0.91419E-03 rms(broyden)= 0.91377E-03
rms(prec ) = 0.11813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
7.2235 3.7855 2.4950 2.4950 1.6580 1.1023 1.1023 1.1190 1.1190 0.9891
0.9891 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.30989065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63237872
PAW double counting = 5706.03412430 -5644.58413669
entropy T*S EENTRO = 0.01256574
eigenvalues EBANDS = -561.99347083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11101821 eV
energy without entropy = -90.12358395 energy(sigma->0) = -90.11520679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1459666E-03 (-0.2535197E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0483528 magnetization
Broyden mixing:
rms(total) = 0.30966E-03 rms(broyden)= 0.30914E-03
rms(prec ) = 0.47747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
7.4418 4.2499 2.6149 2.3703 2.0830 1.1019 1.1019 1.4370 1.1331 1.1331
0.9710 0.9710 0.8663 0.8338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.31148141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63302000
PAW double counting = 5707.17575143 -5645.72595494
entropy T*S EENTRO = 0.01257175
eigenvalues EBANDS = -561.99248220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11116418 eV
energy without entropy = -90.12373593 energy(sigma->0) = -90.11535476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.6890093E-04 (-0.5922993E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0483174 magnetization
Broyden mixing:
rms(total) = 0.30712E-03 rms(broyden)= 0.30707E-03
rms(prec ) = 0.37176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.6972 4.5387 2.7758 2.4889 2.1088 1.1057 1.1057 1.4539 1.0701 1.0701
1.0603 1.0603 0.9169 0.9169 0.8721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.31007746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63331907
PAW double counting = 5707.61769070 -5646.16780030
entropy T*S EENTRO = 0.01256693
eigenvalues EBANDS = -561.99434321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11123308 eV
energy without entropy = -90.12380001 energy(sigma->0) = -90.11542206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2163405E-04 (-0.3722953E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0483004 magnetization
Broyden mixing:
rms(total) = 0.33009E-03 rms(broyden)= 0.33002E-03
rms(prec ) = 0.40080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0235
7.8102 4.7144 2.8036 2.5778 1.9231 1.6763 1.6763 1.0923 1.0923 1.1369
1.1369 1.0587 0.9804 0.9804 0.8826 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.31013486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63334036
PAW double counting = 5707.34198303 -5645.89204897
entropy T*S EENTRO = 0.01256578
eigenvalues EBANDS = -561.99437125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11125472 eV
energy without entropy = -90.12382049 energy(sigma->0) = -90.11544331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1034220E-04 (-0.2383363E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0483604 magnetization
Broyden mixing:
rms(total) = 0.94715E-04 rms(broyden)= 0.94609E-04
rms(prec ) = 0.11945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9939
7.9051 4.9467 2.9163 2.6281 2.2961 1.7827 1.0953 1.0953 1.1881 1.1881
1.0542 1.0542 1.0568 1.0568 0.9105 0.9105 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.30335037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63283600
PAW double counting = 5706.64498205 -5645.19489932
entropy T*S EENTRO = 0.01256976
eigenvalues EBANDS = -562.00081438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11126506 eV
energy without entropy = -90.12383482 energy(sigma->0) = -90.11545498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.9097175E-06 (-0.8465067E-07)
number of electron 49.9999965 magnetization
augmentation part 2.0483604 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.46226000
-Hartree energ DENC = -3007.30243335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63280819
PAW double counting = 5706.64603516 -5645.19592493
entropy T*S EENTRO = 0.01257016
eigenvalues EBANDS = -562.00173240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11126597 eV
energy without entropy = -90.12383612 energy(sigma->0) = -90.11545602
--------------------------------------------------------------------------------------------------------
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 -79.5947 2 -79.4273 3 -79.7591 4 -79.9065 5 -93.1173
6 -92.9804 7 -93.1326 8 -92.5860 9 -39.6861 10 -39.6430
11 -39.4916 12 -39.4880 13 -39.7970 14 -39.7152 15 -39.5891
16 -39.1480 17 -39.4531 18 -44.2372
E-fermi : -5.5897 XC(G=0): -2.6226 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4609 2.00000
2 -23.9990 2.00000
3 -23.6327 2.00000
4 -23.2305 2.00000
5 -14.0963 2.00000
6 -13.3303 2.00000
7 -12.6989 2.00000
8 -11.5485 2.00000
9 -10.4557 2.00000
10 -10.0733 2.00000
11 -9.4014 2.00000
12 -9.2756 2.00000
13 -8.9362 2.00000
14 -8.8785 2.00000
15 -8.2920 2.00000
16 -8.1267 2.00000
17 -7.9412 2.00000
18 -7.3440 2.00000
19 -7.2583 2.00000
20 -6.9560 2.00000
21 -6.7671 2.00000
22 -6.2924 2.00001
23 -6.1407 2.00069
24 -6.0975 2.00194
25 -5.7568 1.99726
26 -0.0619 0.00000
27 0.2632 0.00000
28 0.4406 0.00000
29 0.6577 0.00000
30 0.8543 0.00000
31 1.2326 0.00000
32 1.3294 0.00000
33 1.5197 0.00000
34 1.6158 0.00000
35 1.7283 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4613 2.00000
2 -23.9996 2.00000
3 -23.6331 2.00000
4 -23.2310 2.00000
5 -14.0966 2.00000
6 -13.3307 2.00000
7 -12.6991 2.00000
8 -11.5493 2.00000
9 -10.4544 2.00000
10 -10.0745 2.00000
11 -9.4034 2.00000
12 -9.2758 2.00000
13 -8.9362 2.00000
14 -8.8780 2.00000
15 -8.2925 2.00000
16 -8.1276 2.00000
17 -7.9420 2.00000
18 -7.3444 2.00000
19 -7.2589 2.00000
20 -6.9582 2.00000
21 -6.7680 2.00000
22 -6.2942 2.00001
23 -6.1410 2.00068
24 -6.0963 2.00199
25 -5.7597 2.00353
26 0.1082 0.00000
27 0.2812 0.00000
28 0.4509 0.00000
29 0.6453 0.00000
30 0.7612 0.00000
31 0.9796 0.00000
32 1.2932 0.00000
33 1.4126 0.00000
34 1.6036 0.00000
35 1.6922 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4612 2.00000
2 -23.9995 2.00000
3 -23.6331 2.00000
4 -23.2311 2.00000
5 -14.0959 2.00000
6 -13.3306 2.00000
7 -12.7013 2.00000
8 -11.5492 2.00000
9 -10.4502 2.00000
10 -10.0744 2.00000
11 -9.4018 2.00000
12 -9.2859 2.00000
13 -8.9329 2.00000
14 -8.8779 2.00000
15 -8.2924 2.00000
16 -8.1292 2.00000
17 -7.9431 2.00000
18 -7.3453 2.00000
19 -7.2553 2.00000
20 -6.9566 2.00000
21 -6.7641 2.00000
22 -6.2858 2.00001
23 -6.1444 2.00063
24 -6.1060 2.00160
25 -5.7540 1.99059
26 -0.0337 0.00000
27 0.3114 0.00000
28 0.3959 0.00000
29 0.6999 0.00000
30 0.9530 0.00000
31 1.0615 0.00000
32 1.1997 0.00000
33 1.5348 0.00000
34 1.5892 0.00000
35 1.7023 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4614 2.00000
2 -23.9994 2.00000
3 -23.6331 2.00000
4 -23.2310 2.00000
5 -14.0966 2.00000
6 -13.3305 2.00000
7 -12.6993 2.00000
8 -11.5494 2.00000
9 -10.4554 2.00000
10 -10.0739 2.00000
11 -9.4021 2.00000
12 -9.2758 2.00000
13 -8.9366 2.00000
14 -8.8794 2.00000
15 -8.2915 2.00000
16 -8.1281 2.00000
17 -7.9420 2.00000
18 -7.3443 2.00000
19 -7.2599 2.00000
20 -6.9568 2.00000
21 -6.7667 2.00000
22 -6.2931 2.00001
23 -6.1406 2.00069
24 -6.0991 2.00187
25 -5.7583 2.00039
26 0.0203 0.00000
27 0.2608 0.00000
28 0.4523 0.00000
29 0.6468 0.00000
30 0.7906 0.00000
31 1.2022 0.00000
32 1.2724 0.00000
33 1.4885 0.00000
34 1.5480 0.00000
35 1.7407 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4612 2.00000
2 -23.9996 2.00000
3 -23.6331 2.00000
4 -23.2309 2.00000
5 -14.0959 2.00000
6 -13.3306 2.00000
7 -12.7013 2.00000
8 -11.5493 2.00000
9 -10.4486 2.00000
10 -10.0752 2.00000
11 -9.4033 2.00000
12 -9.2856 2.00000
13 -8.9322 2.00000
14 -8.8769 2.00000
15 -8.2922 2.00000
16 -8.1295 2.00000
17 -7.9435 2.00000
18 -7.3450 2.00000
19 -7.2549 2.00000
20 -6.9584 2.00000
21 -6.7641 2.00000
22 -6.2874 2.00001
23 -6.1445 2.00063
24 -6.1033 2.00170
25 -5.7562 1.99579
26 0.1062 0.00000
27 0.3124 0.00000
28 0.4991 0.00000
29 0.6115 0.00000
30 0.8178 0.00000
31 1.1044 0.00000
32 1.1826 0.00000
33 1.3918 0.00000
34 1.4897 0.00000
35 1.6242 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4613 2.00000
2 -23.9995 2.00000
3 -23.6331 2.00000
4 -23.2310 2.00000
5 -14.0959 2.00000
6 -13.3305 2.00000
7 -12.7013 2.00000
8 -11.5492 2.00000
9 -10.4498 2.00000
10 -10.0743 2.00000
11 -9.4020 2.00000
12 -9.2855 2.00000
13 -8.9329 2.00000
14 -8.8785 2.00000
15 -8.2914 2.00000
16 -8.1302 2.00000
17 -7.9433 2.00000
18 -7.3448 2.00000
19 -7.2556 2.00000
20 -6.9570 2.00000
21 -6.7630 2.00000
22 -6.2861 2.00001
23 -6.1434 2.00064
24 -6.1069 2.00156
25 -5.7546 1.99210
26 -0.0003 0.00000
27 0.2766 0.00000
28 0.4979 0.00000
29 0.7179 0.00000
30 0.9151 0.00000
31 1.0789 0.00000
32 1.2698 0.00000
33 1.4384 0.00000
34 1.5230 0.00000
35 1.5499 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4613 2.00000
2 -23.9993 2.00000
3 -23.6331 2.00000
4 -23.2311 2.00000
5 -14.0966 2.00000
6 -13.3307 2.00000
7 -12.6993 2.00000
8 -11.5495 2.00000
9 -10.4539 2.00000
10 -10.0746 2.00000
11 -9.4035 2.00000
12 -9.2755 2.00000
13 -8.9363 2.00000
14 -8.8785 2.00000
15 -8.2915 2.00000
16 -8.1287 2.00000
17 -7.9422 2.00000
18 -7.3441 2.00000
19 -7.2595 2.00000
20 -6.9581 2.00000
21 -6.7667 2.00000
22 -6.2942 2.00001
23 -6.1397 2.00071
24 -6.0973 2.00195
25 -5.7603 2.00486
26 0.1297 0.00000
27 0.3021 0.00000
28 0.5054 0.00000
29 0.6597 0.00000
30 0.8143 0.00000
31 0.9995 0.00000
32 1.2479 0.00000
33 1.3959 0.00000
34 1.5515 0.00000
35 1.6063 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4608 2.00000
2 -23.9990 2.00000
3 -23.6327 2.00000
4 -23.2306 2.00000
5 -14.0957 2.00000
6 -13.3303 2.00000
7 -12.7010 2.00000
8 -11.5490 2.00000
9 -10.4479 2.00000
10 -10.0749 2.00000
11 -9.4031 2.00000
12 -9.2850 2.00000
13 -8.9321 2.00000
14 -8.8772 2.00000
15 -8.2909 2.00000
16 -8.1302 2.00000
17 -7.9432 2.00000
18 -7.3440 2.00000
19 -7.2547 2.00000
20 -6.9576 2.00000
21 -6.7626 2.00000
22 -6.2868 2.00001
23 -6.1428 2.00065
24 -6.1041 2.00167
25 -5.7562 1.99581
26 0.1196 0.00000
27 0.2922 0.00000
28 0.5434 0.00000
29 0.6387 0.00000
30 0.9253 0.00000
31 1.1593 0.00000
32 1.2480 0.00000
33 1.3674 0.00000
34 1.4187 0.00000
35 1.6594 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
13.664 -16.741 -0.044 -0.019 0.011 0.055 0.024 -0.014
-16.741 20.541 0.056 0.024 -0.015 -0.071 -0.031 0.018
-0.044 0.056 -10.239 0.019 -0.046 12.646 -0.026 0.061
-0.019 0.024 0.019 -10.233 0.061 -0.026 12.637 -0.082
0.011 -0.015 -0.046 0.061 -10.316 0.061 -0.082 12.748
0.055 -0.071 12.646 -0.026 0.061 -15.537 0.034 -0.082
0.024 -0.031 -0.026 12.637 -0.082 0.034 -15.526 0.110
-0.014 0.018 0.061 -0.082 12.748 -0.082 0.110 -15.675
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.153 0.067 -0.040 0.062 0.027 -0.016
0.574 0.140 0.143 0.062 -0.037 0.028 0.012 -0.007
0.153 0.143 2.288 -0.040 0.089 0.294 -0.027 0.062
0.067 0.062 -0.040 2.295 -0.121 -0.027 0.289 -0.084
-0.040 -0.037 0.089 -0.121 2.443 0.062 -0.084 0.399
0.062 0.028 0.294 -0.027 0.062 0.043 -0.008 0.018
0.027 0.012 -0.027 0.289 -0.084 -0.008 0.042 -0.023
-0.016 -0.007 0.062 -0.084 0.399 0.018 -0.023 0.073
------------------------ 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 -27.06571 1203.60939 -140.08358 -39.82260 -130.49777 -678.02251
Hartree 737.10307 1590.65350 679.55123 -18.48490 -69.79190 -492.09457
E(xc) -204.41807 -203.55966 -204.54755 -0.07177 -0.24741 -0.45680
Local -1295.31402 -3339.29832 -1134.40372 49.94612 189.75640 1160.21781
n-local 15.10221 16.75903 15.98190 -1.23610 -0.06158 1.40088
augment 7.77208 6.04296 8.12300 0.69565 0.59344 0.14630
Kinetic 757.53801 714.36882 766.15759 9.39395 9.94984 7.35072
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7493894 -3.8912276 -1.6880690 0.4203477 -0.2989757 -1.4581636
in kB -2.8028320 -6.2344367 -2.7045858 0.6734715 -0.4790121 -2.3362367
external PRESSURE = -3.9139515 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
-----------------------------------------------------------------------------------------------
-.518E+02 0.191E+03 0.648E+02 0.565E+02 -.209E+03 -.727E+02 -.469E+01 0.180E+02 0.780E+01 0.628E-04 0.141E-03 -.992E-04
-.509E+02 -.388E+02 0.133E+03 0.376E+02 0.364E+02 -.140E+03 0.132E+02 0.262E+01 0.627E+01 0.379E-03 0.130E-03 0.794E-04
0.600E+02 0.756E+02 -.176E+03 -.536E+02 -.824E+02 0.192E+03 -.642E+01 0.692E+01 -.163E+02 -.208E-03 -.103E-03 -.693E-04
0.344E+02 -.137E+03 -.546E+01 -.299E+01 0.124E+03 -.371E+01 -.315E+02 0.129E+02 0.937E+01 0.129E-03 0.127E-03 0.922E-04
0.111E+03 0.147E+03 -.522E+01 -.113E+03 -.150E+03 0.465E+01 0.220E+01 0.230E+01 0.571E+00 -.378E-03 -.126E-03 0.126E-03
-.170E+03 0.619E+02 0.442E+02 0.173E+03 -.624E+02 -.444E+02 -.365E+01 0.557E+00 0.251E+00 0.459E-03 -.169E-03 -.768E-04
0.103E+03 -.669E+02 -.145E+03 -.105E+03 0.692E+02 0.147E+03 0.203E+01 -.233E+01 -.189E+01 0.225E-05 0.223E-03 -.800E-04
-.536E+02 -.146E+03 0.575E+02 0.566E+02 0.151E+03 -.594E+02 -.263E+01 -.505E+01 0.173E+01 0.494E-05 0.475E-03 0.198E-04
0.845E+01 0.435E+02 -.255E+02 -.837E+01 -.462E+02 0.272E+02 -.695E-01 0.269E+01 -.172E+01 -.344E-04 -.967E-05 -.284E-04
0.451E+02 0.161E+02 0.273E+02 -.476E+02 -.161E+02 -.293E+02 0.248E+01 -.514E-01 0.194E+01 0.420E-05 -.153E-04 0.237E-04
-.311E+02 0.226E+02 0.400E+02 0.323E+02 -.238E+02 -.426E+02 -.126E+01 0.129E+01 0.261E+01 0.103E-04 -.369E-05 0.265E-04
-.465E+02 0.434E+01 -.273E+02 0.485E+02 -.406E+01 0.296E+02 -.208E+01 -.258E+00 -.230E+01 0.101E-04 -.431E-05 -.463E-04
0.510E+02 -.107E+02 -.134E+02 -.543E+02 0.110E+02 0.134E+02 0.315E+01 -.337E+00 0.728E-01 0.146E-04 -.428E-05 0.199E-04
-.824E+01 -.195E+02 -.488E+02 0.962E+01 0.204E+02 0.517E+02 -.141E+01 -.102E+01 -.273E+01 -.282E-04 0.151E-04 -.707E-05
0.202E+02 -.375E+02 0.216E+02 -.226E+02 0.390E+02 -.219E+02 0.242E+01 -.175E+01 0.185E+00 0.660E-04 -.139E-04 0.160E-04
-.211E+02 -.210E+02 0.387E+02 0.226E+02 0.217E+02 -.414E+02 -.124E+01 -.637E+00 0.272E+01 -.226E-04 0.132E-04 0.478E-04
-.336E+02 -.283E+02 -.221E+02 0.352E+02 0.293E+02 0.243E+02 -.166E+01 -.101E+01 -.238E+01 -.699E-04 -.107E-04 -.683E-04
0.607E+02 -.851E+02 0.316E+02 -.650E+02 0.916E+02 -.348E+02 0.423E+01 -.649E+01 0.319E+01 0.140E-03 -.152E-03 0.903E-04
-----------------------------------------------------------------------------------------------
0.269E+02 -.283E+02 -.936E+01 0.142E-13 0.995E-13 0.142E-13 -.269E+02 0.283E+02 0.936E+01 0.541E-03 0.512E-03 0.658E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66529 2.37351 4.89285 -0.004930 0.003519 -0.048551
5.23105 4.87510 4.05642 -0.101890 0.190864 -0.129131
3.18000 3.55296 6.80374 -0.004630 0.063663 0.048755
3.38415 6.02911 5.76509 -0.042553 -0.011956 0.200453
3.27966 2.28410 5.75993 -0.022633 0.023249 0.001613
5.85243 3.40570 4.40829 0.021457 0.036639 -0.026281
2.77336 5.12526 7.01029 -0.062527 -0.041869 0.068839
5.30973 6.53094 4.01807 0.343509 -0.058665 -0.185412
3.30753 1.03212 6.55868 0.014667 0.002487 0.018804
2.10390 2.31051 4.84472 0.019737 0.000175 -0.034897
6.45120 2.80408 3.18530 0.007791 0.034027 0.028625
6.85266 3.53348 5.51212 -0.027782 0.016812 -0.056151
1.29838 5.28960 6.98415 -0.156859 -0.017977 0.135337
3.40679 5.58458 8.26674 -0.039361 -0.061222 0.160118
4.06401 7.35373 3.95923 -0.067367 -0.185566 -0.144814
5.93977 6.84456 2.69903 0.230370 0.028427 0.062708
6.12914 7.02205 5.16953 -0.012535 -0.005242 -0.117396
2.87181 6.77380 5.41641 -0.094465 -0.017366 0.017381
-----------------------------------------------------------------------------------
total drift: -0.005383 -0.005081 0.005610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1112659679 eV
energy without entropy= -90.1238361233 energy(sigma->0) = -90.11545602
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.231 2.978 0.004 4.214
3 1.235 2.976 0.005 4.216
4 1.245 2.959 0.010 4.214
5 0.672 0.958 0.308 1.938
6 0.669 0.955 0.310 1.934
7 0.676 0.968 0.303 1.947
8 0.681 0.958 0.205 1.843
9 0.153 0.001 0.000 0.153
10 0.152 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 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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): 161.861
User time (sec): 161.009
System time (sec): 0.852
Elapsed time (sec): 162.114
Maximum memory used (kb): 891752.
Average memory used (kb): N/A
Minor page faults: 165796
Major page faults: 0
Voluntary context switches: 3206