./iterations/neb0_image02_iter35_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 22:05:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.375- 6 1.64 8 1.65
3 0.334 0.377 0.659- 5 1.63 7 1.65
4 0.281 0.636 0.603- 18 0.99 7 1.65
5 0.330 0.246 0.563- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.270 0.517 0.717- 13 1.47 14 1.49 3 1.65 4 1.65
8 0.529 0.640 0.378- 15 1.47 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.645- 5 1.49
10 0.215 0.253 0.469- 5 1.49
11 0.668 0.255 0.328- 6 1.48
12 0.685 0.349 0.550- 6 1.48
13 0.125 0.499 0.737- 7 1.47
14 0.341 0.546 0.844- 7 1.49
15 0.388 0.680 0.358- 8 1.47
16 0.612 0.702 0.268- 8 1.51
17 0.568 0.688 0.516- 8 1.51
18 0.336 0.716 0.613- 4 0.99
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)
0.468036390 0.238216820 0.474970560
0.543267790 0.475266670 0.374518050
0.333968570 0.377362610 0.659140280
0.280661750 0.635838010 0.602619590
0.329868510 0.246483860 0.562677020
0.596290360 0.331215190 0.432238600
0.269695010 0.517362750 0.716969010
0.528748030 0.639867200 0.378397860
0.321836830 0.123064260 0.645374080
0.214798660 0.253201150 0.468772450
0.668458750 0.254898930 0.328263770
0.684575780 0.348620400 0.550068700
0.124731070 0.499055780 0.736649410
0.340892360 0.545914790 0.844464040
0.388332630 0.679526560 0.358465700
0.611501630 0.702412470 0.268480670
0.568032500 0.687764030 0.516288510
0.336389540 0.716446480 0.612699690
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)
0.46803639 0.23821682 0.47497056
0.54326779 0.47526667 0.37451805
0.33396857 0.37736261 0.65914028
0.28066175 0.63583801 0.60261959
0.32986851 0.24648386 0.56267702
0.59629036 0.33121519 0.43223860
0.26969501 0.51736275 0.71696901
0.52874803 0.63986720 0.37839786
0.32183683 0.12306426 0.64537408
0.21479866 0.25320115 0.46877245
0.66845875 0.25489893 0.32826377
0.68457578 0.34862040 0.55006870
0.12473107 0.49905578 0.73664941
0.34089236 0.54591479 0.84446404
0.38833263 0.67952656 0.35846570
0.61150163 0.70241247 0.26848067
0.56803250 0.68776403 0.51628851
0.33638954 0.71644648 0.61269969
position of ions in cartesian coordinates (Angst):
4.68036390 2.38216820 4.74970560
5.43267790 4.75266670 3.74518050
3.33968570 3.77362610 6.59140280
2.80661750 6.35838010 6.02619590
3.29868510 2.46483860 5.62677020
5.96290360 3.31215190 4.32238600
2.69695010 5.17362750 7.16969010
5.28748030 6.39867200 3.78397860
3.21836830 1.23064260 6.45374080
2.14798660 2.53201150 4.68772450
6.68458750 2.54898930 3.28263770
6.84575780 3.48620400 5.50068700
1.24731070 4.99055780 7.36649410
3.40892360 5.45914790 8.44464040
3.88332630 6.79526560 3.58465700
6.11501630 7.02412470 2.68480670
5.68032500 6.87764030 5.16288510
3.36389540 7.16446480 6.12699690
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4069 (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) : 0.3681478E+03 (-0.1429551E+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 = 916.40959840
-Hartree energ DENC = -2710.56221814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92352399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00413216
eigenvalues EBANDS = -270.34380817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.14778191 eV
energy without entropy = 368.15191407 energy(sigma->0) = 368.14915930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3638686E+03 (-0.3491307E+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 = 916.40959840
-Hartree energ DENC = -2710.56221814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92352399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00430165
eigenvalues EBANDS = -634.22085414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.27916975 eV
energy without entropy = 4.27486811 energy(sigma->0) = 4.27773587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9964986E+02 (-0.9930544E+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 = 916.40959840
-Hartree energ DENC = -2710.56221814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92352399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01872560
eigenvalues EBANDS = -733.88513706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.37068921 eV
energy without entropy = -95.38941481 energy(sigma->0) = -95.37693108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4746653E+01 (-0.4734847E+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 = 916.40959840
-Hartree energ DENC = -2710.56221814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92352399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02685872
eigenvalues EBANDS = -738.63992323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11734226 eV
energy without entropy = -100.14420098 energy(sigma->0) = -100.12629517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9378710E-01 (-0.9374681E-01)
number of electron 49.9999910 magnetization
augmentation part 2.6723993 magnetization
Broyden mixing:
rms(total) = 0.22282E+01 rms(broyden)= 0.22272E+01
rms(prec ) = 0.27381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2710.56221814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92352399
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02630863
eigenvalues EBANDS = -738.73316024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21112937 eV
energy without entropy = -100.23743800 energy(sigma->0) = -100.21989891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8612865E+01 (-0.3063492E+01)
number of electron 49.9999924 magnetization
augmentation part 2.1126283 magnetization
Broyden mixing:
rms(total) = 0.11734E+01 rms(broyden)= 0.11730E+01
rms(prec ) = 0.13081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
1.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2813.59299103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65450426
PAW double counting = 3114.36290271 -3052.78213076
entropy T*S EENTRO = 0.01928585
eigenvalues EBANDS = -632.30458540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59826476 eV
energy without entropy = -91.61755061 energy(sigma->0) = -91.60469338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8388034E+00 (-0.1823450E+00)
number of electron 49.9999925 magnetization
augmentation part 2.0245320 magnetization
Broyden mixing:
rms(total) = 0.48281E+00 rms(broyden)= 0.48274E+00
rms(prec ) = 0.59083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.1370 1.3894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2840.11576716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75319350
PAW double counting = 4760.60020651 -4699.14187817
entropy T*S EENTRO = 0.01819452
eigenvalues EBANDS = -606.91816020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75946141 eV
energy without entropy = -90.77765593 energy(sigma->0) = -90.76552625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3892987E+00 (-0.5703752E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0477019 magnetization
Broyden mixing:
rms(total) = 0.16847E+00 rms(broyden)= 0.16846E+00
rms(prec ) = 0.23118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2036 1.1015 1.1015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2855.36622346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99244206
PAW double counting = 5477.70795606 -5416.25412043
entropy T*S EENTRO = 0.01695634
eigenvalues EBANDS = -592.51192284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37016267 eV
energy without entropy = -90.38711901 energy(sigma->0) = -90.37581479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9053168E-01 (-0.1408771E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0507076 magnetization
Broyden mixing:
rms(total) = 0.43476E-01 rms(broyden)= 0.43453E-01
rms(prec ) = 0.87870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3501 1.1056 1.1056 1.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2871.72100085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02948631
PAW double counting = 5788.20038006 -5726.80384476
entropy T*S EENTRO = 0.01679180
eigenvalues EBANDS = -577.04619316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27963099 eV
energy without entropy = -90.29642280 energy(sigma->0) = -90.28522826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6850811E-02 (-0.4110496E-02)
number of electron 49.9999925 magnetization
augmentation part 2.0406949 magnetization
Broyden mixing:
rms(total) = 0.30635E-01 rms(broyden)= 0.30622E-01
rms(prec ) = 0.54999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
2.2904 2.2904 0.9058 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2880.20705650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37769593
PAW double counting = 5820.75732261 -5759.37250889
entropy T*S EENTRO = 0.01654218
eigenvalues EBANDS = -568.88952510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27278018 eV
energy without entropy = -90.28932236 energy(sigma->0) = -90.27829424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3819716E-02 (-0.6805255E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0423178 magnetization
Broyden mixing:
rms(total) = 0.14963E-01 rms(broyden)= 0.14962E-01
rms(prec ) = 0.33803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.6594 2.0218 1.0739 1.0739 1.2064 1.2064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2882.02133163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36068884
PAW double counting = 5770.70089986 -5709.28435518
entropy T*S EENTRO = 0.01634483
eigenvalues EBANDS = -567.09359621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27659990 eV
energy without entropy = -90.29294473 energy(sigma->0) = -90.28204817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3201232E-02 (-0.5799420E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0458736 magnetization
Broyden mixing:
rms(total) = 0.11663E-01 rms(broyden)= 0.11654E-01
rms(prec ) = 0.22662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
2.7741 2.5529 0.9566 1.1459 1.1459 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2884.40941704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42678605
PAW double counting = 5767.88222470 -5706.45321841
entropy T*S EENTRO = 0.01635190
eigenvalues EBANDS = -564.78727793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27980113 eV
energy without entropy = -90.29615303 energy(sigma->0) = -90.28525176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.3009207E-02 (-0.9207782E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0456737 magnetization
Broyden mixing:
rms(total) = 0.76410E-02 rms(broyden)= 0.76406E-02
rms(prec ) = 0.14828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
3.6486 2.4302 2.1727 0.9376 1.0923 1.0923 1.1261 1.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2885.34976649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41091784
PAW double counting = 5748.25881185 -5686.82452189
entropy T*S EENTRO = 0.01627650
eigenvalues EBANDS = -563.83927776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28281034 eV
energy without entropy = -90.29908683 energy(sigma->0) = -90.28823584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3194020E-02 (-0.1625314E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0439204 magnetization
Broyden mixing:
rms(total) = 0.54988E-02 rms(broyden)= 0.54949E-02
rms(prec ) = 0.90177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7100
4.2990 2.5434 2.3234 1.0419 1.0419 1.1302 1.1302 0.9962 0.8840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2886.88454013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44960594
PAW double counting = 5762.02724954 -5700.59447275
entropy T*S EENTRO = 0.01618387
eigenvalues EBANDS = -562.34478044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28600436 eV
energy without entropy = -90.30218823 energy(sigma->0) = -90.29139898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2347870E-02 (-0.4359713E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0436669 magnetization
Broyden mixing:
rms(total) = 0.28149E-02 rms(broyden)= 0.28137E-02
rms(prec ) = 0.48939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
5.3197 2.6897 2.2720 1.4480 1.0814 1.0814 1.0963 1.0963 0.9141 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.18806947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45148776
PAW double counting = 5762.60643738 -5701.17507959
entropy T*S EENTRO = 0.01618101
eigenvalues EBANDS = -562.04405891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28835223 eV
energy without entropy = -90.30453323 energy(sigma->0) = -90.29374590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1293770E-02 (-0.2709115E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0443717 magnetization
Broyden mixing:
rms(total) = 0.28319E-02 rms(broyden)= 0.28304E-02
rms(prec ) = 0.41066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8767
6.0731 3.0378 2.5015 1.8521 1.1209 1.1209 0.9100 1.0243 1.0243 0.9894
0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.23622557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44488517
PAW double counting = 5760.02127419 -5698.58809545
entropy T*S EENTRO = 0.01617235
eigenvalues EBANDS = -561.99240629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28964600 eV
energy without entropy = -90.30581834 energy(sigma->0) = -90.29503678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9174083E-03 (-0.1186629E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0447771 magnetization
Broyden mixing:
rms(total) = 0.17362E-02 rms(broyden)= 0.17358E-02
rms(prec ) = 0.23601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8703
6.3861 3.0650 2.5392 2.0189 1.0469 1.0469 1.3108 1.1111 1.1111 0.9244
0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.28129930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44222924
PAW double counting = 5760.47855349 -5699.04460917
entropy T*S EENTRO = 0.01614978
eigenvalues EBANDS = -561.94633703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29056341 eV
energy without entropy = -90.30671318 energy(sigma->0) = -90.29594667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3006987E-03 (-0.1453540E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0442839 magnetization
Broyden mixing:
rms(total) = 0.15703E-02 rms(broyden)= 0.15685E-02
rms(prec ) = 0.20536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9281
7.0122 3.5603 2.5483 2.2525 1.5056 1.0277 1.0277 1.1104 1.1104 0.9478
0.9794 0.9912 0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.28456203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44256592
PAW double counting = 5761.96941895 -5700.53596148
entropy T*S EENTRO = 0.01614780
eigenvalues EBANDS = -561.94322287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29086411 eV
energy without entropy = -90.30701191 energy(sigma->0) = -90.29624671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1210792E-03 (-0.1742967E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0442866 magnetization
Broyden mixing:
rms(total) = 0.92077E-03 rms(broyden)= 0.92071E-03
rms(prec ) = 0.11701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9358
7.3351 3.8757 2.5770 2.3418 1.6328 1.0511 1.0511 1.1727 1.1727 1.0392
1.0392 0.9255 0.9434 0.9434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.25522219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44115387
PAW double counting = 5761.74901574 -5700.31534607
entropy T*S EENTRO = 0.01615554
eigenvalues EBANDS = -561.97149167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29098519 eV
energy without entropy = -90.30714072 energy(sigma->0) = -90.29637036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4847890E-04 (-0.2101902E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0443601 magnetization
Broyden mixing:
rms(total) = 0.20172E-03 rms(broyden)= 0.19990E-03
rms(prec ) = 0.30388E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9596
7.5522 4.3872 2.5551 2.5551 1.7238 1.0643 1.0643 1.2448 1.2448 1.0172
1.0172 1.0681 1.0681 0.9611 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.25288659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44119048
PAW double counting = 5761.67873333 -5700.24506709
entropy T*S EENTRO = 0.01615416
eigenvalues EBANDS = -561.97390753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29103366 eV
energy without entropy = -90.30718782 energy(sigma->0) = -90.29641838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.3867813E-04 (-0.3613688E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0443230 magnetization
Broyden mixing:
rms(total) = 0.19054E-03 rms(broyden)= 0.19047E-03
rms(prec ) = 0.25450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9534
7.7172 4.5608 2.7939 2.4675 1.9090 1.5607 1.0532 1.0532 1.1427 1.1427
1.0752 1.0752 0.9393 0.9393 0.9124 0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.25066982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44128838
PAW double counting = 5761.57576478 -5700.14234482
entropy T*S EENTRO = 0.01615092
eigenvalues EBANDS = -561.97601138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29107234 eV
energy without entropy = -90.30722326 energy(sigma->0) = -90.29645598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1521681E-04 (-0.1713747E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0443231 magnetization
Broyden mixing:
rms(total) = 0.95255E-04 rms(broyden)= 0.95237E-04
rms(prec ) = 0.13203E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9923
7.8230 4.8343 2.7909 2.7537 2.1559 1.8779 1.0617 1.0617 1.2518 1.2518
1.1045 1.1045 1.0199 1.0199 0.9516 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.24801438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44126533
PAW double counting = 5761.40295626 -5699.96955182
entropy T*S EENTRO = 0.01615225
eigenvalues EBANDS = -561.97864480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29108756 eV
energy without entropy = -90.30723981 energy(sigma->0) = -90.29647164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.5863488E-05 (-0.1915794E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0443231 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.40959840
-Hartree energ DENC = -2887.24178660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44087777
PAW double counting = 5761.15663514 -5699.72313330
entropy T*S EENTRO = 0.01615390
eigenvalues EBANDS = -561.98458993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29109342 eV
energy without entropy = -90.30724732 energy(sigma->0) = -90.29647806
--------------------------------------------------------------------------------------------------------
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 -79.5677 2 -79.6561 3 -79.7012 4 -79.6923 5 -93.0293
6 -93.0134 7 -93.0325 8 -92.7745 9 -39.6131 10 -39.5699
11 -39.5782 12 -39.5800 13 -39.5696 14 -39.7584 15 -39.6472
16 -39.6579 17 -39.6891 18 -43.8736
E-fermi : -5.7047 XC(G=0): -2.6461 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2196 2.00000
2 -23.9594 2.00000
3 -23.6450 2.00000
4 -23.2978 2.00000
5 -14.0607 2.00000
6 -13.4633 2.00000
7 -12.5921 2.00000
8 -11.5588 2.00000
9 -10.4845 2.00000
10 -9.8666 2.00000
11 -9.4321 2.00000
12 -9.3600 2.00000
13 -8.9091 2.00000
14 -8.5478 2.00000
15 -8.4967 2.00000
16 -8.1735 2.00000
17 -7.8326 2.00000
18 -7.5437 2.00000
19 -7.1412 2.00000
20 -6.8860 2.00000
21 -6.8359 2.00000
22 -6.4001 2.00001
23 -6.2982 2.00022
24 -6.1099 2.01470
25 -5.8672 1.98622
26 -0.0606 0.00000
27 0.0607 0.00000
28 0.5837 0.00000
29 0.6536 0.00000
30 0.7174 0.00000
31 1.1791 0.00000
32 1.3706 0.00000
33 1.5348 0.00000
34 1.6030 0.00000
35 1.7833 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9599 2.00000
3 -23.6454 2.00000
4 -23.2983 2.00000
5 -14.0609 2.00000
6 -13.4636 2.00000
7 -12.5926 2.00000
8 -11.5593 2.00000
9 -10.4839 2.00000
10 -9.8669 2.00000
11 -9.4338 2.00000
12 -9.3608 2.00000
13 -8.9091 2.00000
14 -8.5481 2.00000
15 -8.4963 2.00000
16 -8.1738 2.00000
17 -7.8337 2.00000
18 -7.5441 2.00000
19 -7.1432 2.00000
20 -6.8875 2.00000
21 -6.8373 2.00000
22 -6.4016 2.00001
23 -6.3001 2.00021
24 -6.1050 2.01593
25 -5.8716 1.99664
26 -0.0189 0.00000
27 0.1516 0.00000
28 0.5462 0.00000
29 0.6985 0.00000
30 0.7569 0.00000
31 0.9908 0.00000
32 1.3352 0.00000
33 1.4264 0.00000
34 1.6567 0.00000
35 1.7546 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2202 2.00000
2 -23.9599 2.00000
3 -23.6454 2.00000
4 -23.2983 2.00000
5 -14.0601 2.00000
6 -13.4634 2.00000
7 -12.5948 2.00000
8 -11.5594 2.00000
9 -10.4808 2.00000
10 -9.8663 2.00000
11 -9.4320 2.00000
12 -9.3648 2.00000
13 -8.9086 2.00000
14 -8.5482 2.00000
15 -8.5011 2.00000
16 -8.1749 2.00000
17 -7.8353 2.00000
18 -7.5429 2.00000
19 -7.1423 2.00000
20 -6.8801 2.00000
21 -6.8362 2.00000
22 -6.4062 2.00001
23 -6.2967 2.00023
24 -6.1104 2.01457
25 -5.8615 1.97152
26 -0.0846 0.00000
27 0.1016 0.00000
28 0.5086 0.00000
29 0.6647 0.00000
30 0.9737 0.00000
31 1.0190 0.00000
32 1.1106 0.00000
33 1.5242 0.00000
34 1.6150 0.00000
35 1.6716 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2202 2.00000
2 -23.9599 2.00000
3 -23.6454 2.00000
4 -23.2982 2.00000
5 -14.0610 2.00000
6 -13.4634 2.00000
7 -12.5927 2.00000
8 -11.5595 2.00000
9 -10.4842 2.00000
10 -9.8675 2.00000
11 -9.4336 2.00000
12 -9.3597 2.00000
13 -8.9094 2.00000
14 -8.5474 2.00000
15 -8.4971 2.00000
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19 -7.1437 2.00000
20 -6.8844 2.00000
21 -6.8365 2.00000
22 -6.4013 2.00001
23 -6.2995 2.00022
24 -6.1107 2.01450
25 -5.8684 1.98924
26 -0.0094 0.00000
27 0.1565 0.00000
28 0.5029 0.00000
29 0.7066 0.00000
30 0.7262 0.00000
31 1.0482 0.00000
32 1.2940 0.00000
33 1.4236 0.00000
34 1.6147 0.00000
35 1.7192 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9599 2.00000
3 -23.6454 2.00000
4 -23.2982 2.00000
5 -14.0601 2.00000
6 -13.4634 2.00000
7 -12.5949 2.00000
8 -11.5592 2.00000
9 -10.4800 2.00000
10 -9.8661 2.00000
11 -9.4332 2.00000
12 -9.3654 2.00000
13 -8.9080 2.00000
14 -8.5479 2.00000
15 -8.5005 2.00000
16 -8.1745 2.00000
17 -7.8358 2.00000
18 -7.5426 2.00000
19 -7.1431 2.00000
20 -6.8813 2.00000
21 -6.8368 2.00000
22 -6.4068 2.00001
23 -6.2979 2.00023
24 -6.1045 2.01605
25 -5.8654 1.98182
26 -0.0575 0.00000
27 0.1710 0.00000
28 0.6017 0.00000
29 0.6545 0.00000
30 0.8563 0.00000
31 1.0818 0.00000
32 1.2054 0.00000
33 1.3200 0.00000
34 1.5648 0.00000
35 1.6453 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2199 2.00000
2 -23.9598 2.00000
3 -23.6454 2.00000
4 -23.2984 2.00000
5 -14.0602 2.00000
6 -13.4632 2.00000
7 -12.5949 2.00000
8 -11.5596 2.00000
9 -10.4803 2.00000
10 -9.8668 2.00000
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12 -9.3643 2.00000
13 -8.9082 2.00000
14 -8.5471 2.00000
15 -8.5013 2.00000
16 -8.1748 2.00000
17 -7.8358 2.00000
18 -7.5431 2.00000
19 -7.1434 2.00000
20 -6.8779 2.00000
21 -6.8362 2.00000
22 -6.4067 2.00001
23 -6.2973 2.00023
24 -6.1102 2.01461
25 -5.8616 1.97185
26 -0.0193 0.00000
27 0.1481 0.00000
28 0.4846 0.00000
29 0.7192 0.00000
30 0.8350 0.00000
31 1.0484 0.00000
32 1.1632 0.00000
33 1.4635 0.00000
34 1.4804 0.00000
35 1.7071 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2201 2.00000
2 -23.9598 2.00000
3 -23.6453 2.00000
4 -23.2983 2.00000
5 -14.0609 2.00000
6 -13.4635 2.00000
7 -12.5928 2.00000
8 -11.5594 2.00000
9 -10.4833 2.00000
10 -9.8673 2.00000
11 -9.4348 2.00000
12 -9.3602 2.00000
13 -8.9088 2.00000
14 -8.5472 2.00000
15 -8.4963 2.00000
16 -8.1738 2.00000
17 -7.8343 2.00000
18 -7.5443 2.00000
19 -7.1450 2.00000
20 -6.8852 2.00000
21 -6.8370 2.00000
22 -6.4020 2.00001
23 -6.3006 2.00021
24 -6.1049 2.01593
25 -5.8720 1.99748
26 0.0062 0.00000
27 0.2323 0.00000
28 0.6105 0.00000
29 0.6625 0.00000
30 0.8581 0.00000
31 0.9639 0.00000
32 1.2152 0.00000
33 1.3330 0.00000
34 1.5164 0.00000
35 1.6010 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2198 2.00000
2 -23.9594 2.00000
3 -23.6449 2.00000
4 -23.2979 2.00000
5 -14.0600 2.00000
6 -13.4631 2.00000
7 -12.5947 2.00000
8 -11.5591 2.00000
9 -10.4792 2.00000
10 -9.8663 2.00000
11 -9.4339 2.00000
12 -9.3645 2.00000
13 -8.9073 2.00000
14 -8.5464 2.00000
15 -8.5000 2.00000
16 -8.1742 2.00000
17 -7.8360 2.00000
18 -7.5422 2.00000
19 -7.1443 2.00000
20 -6.8786 2.00000
21 -6.8357 2.00000
22 -6.4070 2.00001
23 -6.2978 2.00023
24 -6.1041 2.01615
25 -5.8651 1.98095
26 -0.0057 0.00000
27 0.2103 0.00000
28 0.5891 0.00000
29 0.6190 0.00000
30 0.9672 0.00000
31 1.1305 0.00000
32 1.1817 0.00000
33 1.3280 0.00000
34 1.5221 0.00000
35 1.5527 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
13.659 -16.734 -0.048 -0.022 0.005 0.060 0.028 -0.007
-16.734 20.532 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.227 0.011 -0.037 12.629 -0.015 0.050
-0.022 0.028 0.011 -10.227 0.060 -0.015 12.629 -0.081
0.005 -0.007 -0.037 0.060 -10.318 0.050 -0.081 12.751
0.060 -0.077 12.629 -0.015 0.050 -15.514 0.020 -0.067
0.028 -0.035 -0.015 12.629 -0.081 0.020 -15.513 0.109
-0.007 0.009 0.050 -0.081 12.751 -0.067 0.109 -15.678
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.168 0.076 -0.018 0.068 0.031 -0.007
0.575 0.141 0.155 0.071 -0.017 0.031 0.014 -0.003
0.168 0.155 2.278 -0.022 0.072 0.286 -0.015 0.051
0.076 0.071 -0.022 2.291 -0.122 -0.015 0.288 -0.083
-0.018 -0.017 0.072 -0.122 2.461 0.051 -0.083 0.410
0.068 0.031 0.286 -0.015 0.051 0.040 -0.005 0.014
0.031 0.014 -0.015 0.288 -0.083 -0.005 0.042 -0.023
-0.007 -0.003 0.051 -0.083 0.410 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -35.65196 1073.48310 -121.42366 -62.59437 -39.62136 -591.85703
Hartree 730.16586 1464.60958 692.48171 -63.05526 -26.17359 -436.24098
E(xc) -204.39426 -203.37701 -204.47380 0.11024 -0.00339 -0.28436
Local -1281.38205 -3081.59979 -1166.80284 134.12288 66.49424 1019.26040
n-local 17.39335 16.37071 16.04026 -0.25613 -0.56965 0.02862
augment 7.62262 5.97772 8.23814 -0.58978 0.03195 0.22863
Kinetic 756.88202 713.25222 765.61020 -7.48073 0.48977 8.38967
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8313762 -3.7504203 -2.7969356 0.2568319 0.6479694 -0.4750530
in kB -2.9341895 -6.0088384 -4.4811868 0.4114902 1.0381619 -0.7611191
external PRESSURE = -4.4747382 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.191E+03 0.639E+02 0.375E+02 -.211E+03 -.729E+02 -.219E+01 0.195E+02 0.900E+01 0.100E-03 0.205E-03 0.402E-03
-.553E+02 -.445E+02 0.136E+03 0.473E+02 0.405E+02 -.148E+03 0.813E+01 0.403E+01 0.122E+02 0.519E-03 0.188E-03 0.499E-03
0.185E+02 0.502E+02 -.138E+03 -.523E+01 -.508E+02 0.146E+03 -.133E+02 0.892E+00 -.824E+01 -.120E-03 -.312E-03 0.182E-03
0.101E+03 -.143E+03 0.357E+02 -.122E+03 0.135E+03 -.626E+02 0.216E+02 0.933E+01 0.271E+02 -.113E-03 0.156E-03 0.232E-03
0.118E+03 0.137E+03 -.563E+01 -.121E+03 -.139E+03 0.508E+01 0.246E+01 0.162E+01 0.318E+00 -.583E-03 0.983E-04 0.631E-03
-.167E+03 0.591E+02 0.250E+02 0.170E+03 -.610E+02 -.242E+02 -.375E+01 0.182E+01 -.855E+00 0.913E-03 -.698E-03 0.366E-03
0.788E+02 -.373E+02 -.153E+03 -.814E+02 0.384E+02 0.156E+03 0.253E+01 -.118E+01 -.311E+01 0.574E-04 -.115E-03 -.891E-04
-.328E+02 -.144E+03 0.495E+02 0.311E+02 0.147E+03 -.492E+02 0.192E+01 -.372E+01 -.192E+00 -.610E-04 0.125E-02 0.642E-04
0.118E+02 0.426E+02 -.259E+02 -.120E+02 -.453E+02 0.277E+02 0.171E+00 0.262E+01 -.175E+01 -.420E-04 -.341E-05 0.205E-04
0.449E+02 0.138E+02 0.281E+02 -.474E+02 -.136E+02 -.301E+02 0.244E+01 -.130E+00 0.202E+01 -.239E-04 -.264E-04 0.729E-04
-.340E+02 0.267E+02 0.334E+02 0.357E+02 -.283E+02 -.359E+02 -.158E+01 0.171E+01 0.225E+01 0.544E-04 -.476E-04 0.164E-04
-.433E+02 0.278E+01 -.307E+02 0.453E+02 -.226E+01 0.333E+02 -.191E+01 -.324E+00 -.253E+01 0.433E-04 -.328E-04 0.162E-04
0.492E+02 0.746E+00 -.204E+02 -.526E+02 -.123E+01 0.210E+02 0.320E+01 0.363E+00 -.410E+00 0.101E-04 -.163E-04 0.963E-05
-.113E+02 -.128E+02 -.472E+02 0.129E+02 0.135E+02 0.499E+02 -.150E+01 -.550E+00 -.274E+01 -.595E-05 -.439E-05 -.356E-05
0.285E+02 -.257E+02 0.237E+02 -.318E+02 0.266E+02 -.242E+02 0.311E+01 -.856E+00 0.393E+00 0.373E-04 0.704E-04 0.138E-04
-.231E+02 -.253E+02 0.307E+02 0.246E+02 0.264E+02 -.325E+02 -.161E+01 -.126E+01 0.221E+01 -.148E-04 0.605E-04 0.127E-04
-.239E+02 -.285E+02 -.249E+02 0.248E+02 0.295E+02 0.273E+02 -.764E+00 -.903E+00 -.270E+01 -.113E-04 0.562E-04 -.112E-04
-.396E+02 -.889E+02 -.132E+02 0.436E+02 0.947E+02 0.138E+02 -.435E+01 -.653E+01 -.590E+00 -.718E-04 -.686E-04 0.108E-04
-----------------------------------------------------------------------------------------------
-.147E+02 -.264E+02 -.324E+02 0.128E-12 -.426E-13 0.107E-13 0.146E+02 0.264E+02 0.324E+02 0.689E-03 0.760E-03 0.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68036 2.38217 4.74971 -0.000539 -0.065485 -0.002485
5.43268 4.75267 3.74518 0.145395 0.089913 -0.100606
3.33969 3.77363 6.59140 -0.031608 0.321598 0.309977
2.80662 6.35838 6.02620 0.442864 0.751050 0.172141
3.29869 2.46484 5.62677 -0.064702 -0.355034 -0.231460
5.96290 3.31215 4.32239 -0.080157 -0.042769 -0.031974
2.69695 5.17363 7.16969 -0.034490 -0.118978 -0.137377
5.28748 6.39867 3.78398 0.275037 -0.068679 0.120611
3.21837 1.23064 6.45374 0.016471 0.011796 0.060271
2.14799 2.53201 4.68772 -0.071877 0.049479 -0.015434
6.68459 2.54899 3.28264 0.032353 0.059292 -0.224219
6.84576 3.48620 5.50069 0.045832 0.195254 0.138864
1.24731 4.99056 7.36649 -0.212351 -0.123311 0.112430
3.40892 5.45915 8.44464 0.054941 0.169988 -0.051191
3.88333 6.79527 3.58466 -0.249837 0.009577 -0.169480
6.11502 7.02412 2.68481 -0.037580 -0.170426 0.335505
5.68033 6.87764 5.16289 0.124886 0.039133 -0.299591
3.36390 7.16446 6.12700 -0.354638 -0.752398 0.014018
-----------------------------------------------------------------------------------
total drift: -0.009022 -0.019853 -0.002350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2910934228 eV
energy without entropy= -90.3072473216 energy(sigma->0) = -90.29647806
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.218
2 1.231 2.976 0.004 4.212
3 1.234 2.984 0.005 4.223
4 1.243 2.944 0.009 4.196
5 0.672 0.968 0.317 1.956
6 0.671 0.963 0.311 1.944
7 0.673 0.963 0.302 1.939
8 0.685 0.969 0.201 1.855
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.154 0.001 0.000 0.155
14 0.152 0.001 0.000 0.152
15 0.153 0.001 0.000 0.153
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.148 0.005 0.000 0.154
--------------------------------------------------
tot 9.16 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 161.990
User time (sec): 160.822
System time (sec): 1.168
Elapsed time (sec): 162.251
Maximum memory used (kb): 890120.
Average memory used (kb): N/A
Minor page faults: 121991
Major page faults: 0
Voluntary context switches: 4117