./iterations/neb0_image03_iter192_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:26:58
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 0.459 0.263 0.493- 6 1.64 5 1.64
2 0.530 0.494 0.371- 6 1.64 8 1.65
3 0.307 0.350 0.699- 5 1.63 7 1.65
4 0.323 0.611 0.623- 18 0.97 7 1.66
5 0.324 0.237 0.582- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.583 0.350 0.431- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.261 0.504 0.733- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.560 0.656 0.363- 17 1.49 15 1.49 16 1.50 2 1.65
9 0.339 0.105 0.649- 5 1.48
10 0.206 0.240 0.492- 5 1.48
11 0.640 0.270 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.112 0.514 0.731- 7 1.49
14 0.318 0.536 0.866- 7 1.48
15 0.433 0.726 0.326- 8 1.49
16 0.662 0.682 0.256- 8 1.50
17 0.609 0.708 0.494- 8 1.49
18 0.259 0.652 0.562- 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)
0.459060210 0.263084270 0.493021620
0.530472440 0.493523180 0.371379620
0.307319840 0.350044970 0.699020680
0.322621900 0.611000920 0.622754400
0.324102330 0.236872470 0.582438260
0.583003760 0.350127870 0.431276970
0.260625400 0.504046140 0.733376060
0.559979460 0.656104790 0.363325000
0.339010240 0.105318130 0.648692800
0.206424920 0.239603770 0.491956800
0.640340150 0.269805520 0.319274780
0.683827470 0.375208000 0.539402000
0.112339270 0.514003800 0.731024250
0.318086910 0.536478350 0.865540470
0.433353760 0.725931310 0.325818820
0.661697370 0.681613590 0.256475320
0.608984170 0.707834690 0.494403860
0.258836610 0.651916280 0.561876090
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)
0.45906021 0.26308427 0.49302162
0.53047244 0.49352318 0.37137962
0.30731984 0.35004497 0.69902068
0.32262190 0.61100092 0.62275440
0.32410233 0.23687247 0.58243826
0.58300376 0.35012787 0.43127697
0.26062540 0.50404614 0.73337606
0.55997946 0.65610479 0.36332500
0.33901024 0.10531813 0.64869280
0.20642492 0.23960377 0.49195680
0.64034015 0.26980552 0.31927478
0.68382747 0.37520800 0.53940200
0.11233927 0.51400380 0.73102425
0.31808691 0.53647835 0.86554047
0.43335376 0.72593131 0.32581882
0.66169737 0.68161359 0.25647532
0.60898417 0.70783469 0.49440386
0.25883661 0.65191628 0.56187609
position of ions in cartesian coordinates (Angst):
4.59060210 2.63084270 4.93021620
5.30472440 4.93523180 3.71379620
3.07319840 3.50044970 6.99020680
3.22621900 6.11000920 6.22754400
3.24102330 2.36872470 5.82438260
5.83003760 3.50127870 4.31276970
2.60625400 5.04046140 7.33376060
5.59979460 6.56104790 3.63325000
3.39010240 1.05318130 6.48692800
2.06424920 2.39603770 4.91956800
6.40340150 2.69805520 3.19274780
6.83827470 3.75208000 5.39402000
1.12339270 5.14003800 7.31024250
3.18086910 5.36478350 8.65540470
4.33353760 7.25931310 3.25818820
6.61697370 6.81613590 2.56475320
6.08984170 7.07834690 4.94403860
2.58836610 6.51916280 5.61876090
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4064 (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) : 0.3641185E+03 (-0.1432383E+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 = 873.40652190
-Hartree energ DENC = -2667.98058816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80992013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00075098
eigenvalues EBANDS = -273.84141195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.11850893 eV
energy without entropy = 364.11925991 energy(sigma->0) = 364.11875926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640752E+03 (-0.3540049E+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 = 873.40652190
-Hartree energ DENC = -2667.98058816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80992013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00225760
eigenvalues EBANDS = -637.91965212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.04327733 eV
energy without entropy = 0.04101974 energy(sigma->0) = 0.04252480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9613921E+02 (-0.9583144E+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 = 873.40652190
-Hartree energ DENC = -2667.98058816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80992013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02203506
eigenvalues EBANDS = -734.07863785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09593093 eV
energy without entropy = -96.11796599 energy(sigma->0) = -96.10327595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4181772E+01 (-0.4170370E+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 = 873.40652190
-Hartree energ DENC = -2667.98058816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80992013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02635569
eigenvalues EBANDS = -738.26473052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27770298 eV
energy without entropy = -100.30405866 energy(sigma->0) = -100.28648820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8225477E-01 (-0.8221736E-01)
number of electron 50.0000112 magnetization
augmentation part 2.6714798 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22225E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2667.98058816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80992013
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02594827
eigenvalues EBANDS = -738.34657787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35995774 eV
energy without entropy = -100.38590601 energy(sigma->0) = -100.36860717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8632598E+01 (-0.3101380E+01)
number of electron 50.0000096 magnetization
augmentation part 2.1099207 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2771.51817134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56462361
PAW double counting = 3106.41578628 -3044.83017857
entropy T*S EENTRO = 0.02694919
eigenvalues EBANDS = -631.42804196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72735970 eV
energy without entropy = -91.75430889 energy(sigma->0) = -91.73634276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8423967E+00 (-0.1825666E+00)
number of electron 50.0000094 magnetization
augmentation part 2.0226061 magnetization
Broyden mixing:
rms(total) = 0.48388E+00 rms(broyden)= 0.48382E+00
rms(prec ) = 0.59291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1380 1.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2798.35058613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67458682
PAW double counting = 4736.07253461 -4674.59862199
entropy T*S EENTRO = 0.02574591
eigenvalues EBANDS = -605.75029528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88496297 eV
energy without entropy = -90.91070888 energy(sigma->0) = -90.89354494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3975412E+00 (-0.5639647E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0453912 magnetization
Broyden mixing:
rms(total) = 0.16877E+00 rms(broyden)= 0.16875E+00
rms(prec ) = 0.23379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.1876 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2813.79158368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92337105
PAW double counting = 5451.05461683 -5389.58432261
entropy T*S EENTRO = 0.02356959
eigenvalues EBANDS = -591.15474601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48742175 eV
energy without entropy = -90.51099134 energy(sigma->0) = -90.49527828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9682820E-01 (-0.1320534E-01)
number of electron 50.0000095 magnetization
augmentation part 2.0487778 magnetization
Broyden mixing:
rms(total) = 0.44258E-01 rms(broyden)= 0.44237E-01
rms(prec ) = 0.91519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
2.3969 1.1079 1.1079 1.4860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2830.07706064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95477896
PAW double counting = 5751.22002858 -5689.80498873
entropy T*S EENTRO = 0.02122424
eigenvalues EBANDS = -575.74624905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39059355 eV
energy without entropy = -90.41181779 energy(sigma->0) = -90.39766829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8286793E-02 (-0.5681733E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0379153 magnetization
Broyden mixing:
rms(total) = 0.35734E-01 rms(broyden)= 0.35717E-01
rms(prec ) = 0.61287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.1621 2.1621 0.9382 1.1391 1.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2839.02983044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33288887
PAW double counting = 5790.20617830 -5728.80575355
entropy T*S EENTRO = 0.01857000
eigenvalues EBANDS = -567.14603302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38230675 eV
energy without entropy = -90.40087676 energy(sigma->0) = -90.38849675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4323985E-02 (-0.1347440E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0435722 magnetization
Broyden mixing:
rms(total) = 0.13396E-01 rms(broyden)= 0.13389E-01
rms(prec ) = 0.35640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
2.6052 2.1030 1.0440 1.0926 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2839.57528074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24013012
PAW double counting = 5724.50114486 -5663.06014948
entropy T*S EENTRO = 0.01851802
eigenvalues EBANDS = -566.55266662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38663074 eV
energy without entropy = -90.40514876 energy(sigma->0) = -90.39280341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2353385E-02 (-0.6063932E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0443162 magnetization
Broyden mixing:
rms(total) = 0.13811E-01 rms(broyden)= 0.13807E-01
rms(prec ) = 0.25673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
2.7019 2.7019 0.9533 1.1773 1.1773 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2842.87205038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35320828
PAW double counting = 5734.16671999 -5672.71990440
entropy T*S EENTRO = 0.01772430
eigenvalues EBANDS = -563.37635500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38898412 eV
energy without entropy = -90.40670843 energy(sigma->0) = -90.39489222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.3195793E-02 (-0.2560649E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0426118 magnetization
Broyden mixing:
rms(total) = 0.80381E-02 rms(broyden)= 0.80346E-02
rms(prec ) = 0.15565E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6518
3.3982 2.2694 2.2694 0.9404 1.1192 1.1192 1.0491 1.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2844.17859524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35819791
PAW double counting = 5721.77921643 -5660.32761693
entropy T*S EENTRO = 0.01668980
eigenvalues EBANDS = -562.08174498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39217992 eV
energy without entropy = -90.40886971 energy(sigma->0) = -90.39774318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3958473E-02 (-0.1822170E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0411412 magnetization
Broyden mixing:
rms(total) = 0.73770E-02 rms(broyden)= 0.73737E-02
rms(prec ) = 0.10815E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7001
4.2345 2.4086 2.4086 1.1744 1.1744 1.0763 0.8939 0.9652 0.9652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.62927173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39916161
PAW double counting = 5734.20898682 -5672.75609256
entropy T*S EENTRO = 0.01599925
eigenvalues EBANDS = -560.67659488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39613839 eV
energy without entropy = -90.41213764 energy(sigma->0) = -90.40147147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1843564E-02 (-0.2578611E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0412791 magnetization
Broyden mixing:
rms(total) = 0.48305E-02 rms(broyden)= 0.48302E-02
rms(prec ) = 0.73725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
5.0782 2.6234 2.3933 1.1204 1.1204 1.1844 1.1844 0.9323 1.0254 1.0254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.90399003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39806904
PAW double counting = 5730.36459867 -5668.91201991
entropy T*S EENTRO = 0.01592571
eigenvalues EBANDS = -560.40223853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39798195 eV
energy without entropy = -90.41390767 energy(sigma->0) = -90.40329052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1656428E-02 (-0.6948385E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0424361 magnetization
Broyden mixing:
rms(total) = 0.26620E-02 rms(broyden)= 0.26574E-02
rms(prec ) = 0.41630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8070
5.8537 2.7593 2.3998 1.1143 1.1143 1.3951 1.2013 1.2013 1.0788 0.9273
0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.87874407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38639374
PAW double counting = 5727.55852188 -5666.10450588
entropy T*S EENTRO = 0.01604694
eigenvalues EBANDS = -560.41902408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39963838 eV
energy without entropy = -90.41568532 energy(sigma->0) = -90.40498736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7937733E-03 (-0.8076098E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0424512 magnetization
Broyden mixing:
rms(total) = 0.24752E-02 rms(broyden)= 0.24751E-02
rms(prec ) = 0.33940E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
6.1545 2.8210 2.4095 1.9626 1.1658 1.1658 1.2292 1.2292 1.1022 0.9531
0.9364 0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.87112412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38340189
PAW double counting = 5727.91050176 -5666.45702813
entropy T*S EENTRO = 0.01595736
eigenvalues EBANDS = -560.42381400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40043215 eV
energy without entropy = -90.41638951 energy(sigma->0) = -90.40575127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.6108216E-03 (-0.1693331E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0422849 magnetization
Broyden mixing:
rms(total) = 0.95920E-03 rms(broyden)= 0.95701E-03
rms(prec ) = 0.13836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8765
6.6947 3.3819 2.5053 2.1212 1.1634 1.1634 1.2792 0.8991 0.9449 1.0311
1.0311 1.0895 1.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.85639935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38057408
PAW double counting = 5728.76094643 -5667.30764783
entropy T*S EENTRO = 0.01580248
eigenvalues EBANDS = -560.43599188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40104298 eV
energy without entropy = -90.41684546 energy(sigma->0) = -90.40631047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1553526E-03 (-0.2278761E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0421967 magnetization
Broyden mixing:
rms(total) = 0.65996E-03 rms(broyden)= 0.65984E-03
rms(prec ) = 0.93257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
7.2302 3.8834 2.5371 2.4095 1.5400 1.1549 1.1549 1.0816 1.0816 1.1128
1.1128 0.9771 0.9137 0.8428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.85515139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38077860
PAW double counting = 5729.55985357 -5668.10697049
entropy T*S EENTRO = 0.01582522
eigenvalues EBANDS = -560.43720694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40119833 eV
energy without entropy = -90.41702355 energy(sigma->0) = -90.40647340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.9906635E-04 (-0.1684241E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0420897 magnetization
Broyden mixing:
rms(total) = 0.40752E-03 rms(broyden)= 0.40720E-03
rms(prec ) = 0.58059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
7.4452 4.2325 2.5566 2.3436 1.6033 1.1451 1.1451 1.0446 1.0446 1.1894
1.1894 1.1309 0.9022 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.85506484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38083918
PAW double counting = 5729.77718894 -5668.32433306
entropy T*S EENTRO = 0.01583539
eigenvalues EBANDS = -560.43743611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40129739 eV
energy without entropy = -90.41713278 energy(sigma->0) = -90.40657586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.3930748E-04 (-0.4579000E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0421130 magnetization
Broyden mixing:
rms(total) = 0.19391E-03 rms(broyden)= 0.19376E-03
rms(prec ) = 0.30648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9590
7.7199 4.5218 2.5595 2.5595 1.7107 1.7107 1.1659 1.1659 1.1066 1.1066
1.1404 1.1404 1.0030 0.9420 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.84622916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38050314
PAW double counting = 5729.47798028 -5668.02492243
entropy T*S EENTRO = 0.01583394
eigenvalues EBANDS = -560.44617556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40133670 eV
energy without entropy = -90.41717064 energy(sigma->0) = -90.40661468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.3100281E-04 (-0.6698018E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0421866 magnetization
Broyden mixing:
rms(total) = 0.28224E-03 rms(broyden)= 0.28207E-03
rms(prec ) = 0.37011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9528
7.8945 4.8761 2.8305 2.4774 2.2084 1.1598 1.1598 1.4628 1.0702 1.0702
1.1430 1.1430 0.9600 0.9600 0.9569 0.9569 0.8682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.83684860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38010931
PAW double counting = 5729.15140989 -5667.69807598
entropy T*S EENTRO = 0.01581528
eigenvalues EBANDS = -560.45545069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40136771 eV
energy without entropy = -90.41718298 energy(sigma->0) = -90.40663946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4812476E-05 (-0.1586580E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0421866 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.40652190
-Hartree energ DENC = -2845.83898320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38037316
PAW double counting = 5729.27550981 -5667.82225884
entropy T*S EENTRO = 0.01580899
eigenvalues EBANDS = -560.45349553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40137252 eV
energy without entropy = -90.41718151 energy(sigma->0) = -90.40664218
--------------------------------------------------------------------------------------------------------
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 -79.6024 2 -79.5443 3 -79.6458 4 -79.7009 5 -93.0325
6 -93.0282 7 -93.0203 8 -92.6643 9 -39.5937 10 -39.6034
11 -39.5127 12 -39.5303 13 -39.7259 14 -39.6622 15 -39.6467
16 -39.5543 17 -39.5853 18 -44.0357
E-fermi : -5.7112 XC(G=0): -2.6639 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2436 2.00000
2 -23.9379 2.00000
3 -23.6174 2.00000
4 -23.2726 2.00000
5 -14.0513 2.00000
6 -13.3063 2.00000
7 -12.4884 2.00000
8 -11.5206 2.00000
9 -10.4372 2.00000
10 -9.9275 2.00000
11 -9.3779 2.00000
12 -9.1825 2.00000
13 -9.0009 2.00000
14 -8.7375 2.00000
15 -8.1990 2.00000
16 -8.0559 2.00000
17 -7.8090 2.00000
18 -7.5693 2.00000
19 -7.2420 2.00000
20 -6.8777 2.00000
21 -6.6623 2.00000
22 -6.3659 2.00004
23 -6.3401 2.00008
24 -6.1192 2.01402
25 -5.8725 1.98345
26 -0.1034 0.00000
27 0.2070 0.00000
28 0.5845 0.00000
29 0.6637 0.00000
30 0.7107 0.00000
31 1.1334 0.00000
32 1.4590 0.00000
33 1.5307 0.00000
34 1.6558 0.00000
35 1.6702 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2441 2.00000
2 -23.9385 2.00000
3 -23.6179 2.00000
4 -23.2731 2.00000
5 -14.0516 2.00000
6 -13.3067 2.00000
7 -12.4888 2.00000
8 -11.5212 2.00000
9 -10.4359 2.00000
10 -9.9289 2.00000
11 -9.3798 2.00000
12 -9.1823 2.00000
13 -9.0001 2.00000
14 -8.7384 2.00000
15 -8.1996 2.00000
16 -8.0562 2.00000
17 -7.8098 2.00000
18 -7.5693 2.00000
19 -7.2436 2.00000
20 -6.8791 2.00000
21 -6.6631 2.00000
22 -6.3684 2.00003
23 -6.3409 2.00008
24 -6.1156 2.01486
25 -5.8772 1.99484
26 0.0270 0.00000
27 0.2812 0.00000
28 0.5191 0.00000
29 0.6175 0.00000
30 0.7398 0.00000
31 0.9608 0.00000
32 1.2727 0.00000
33 1.4493 0.00000
34 1.6700 0.00000
35 1.7659 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2442 2.00000
2 -23.9385 2.00000
3 -23.6179 2.00000
4 -23.2730 2.00000
5 -14.0512 2.00000
6 -13.3066 2.00000
7 -12.4897 2.00000
8 -11.5212 2.00000
9 -10.4345 2.00000
10 -9.9287 2.00000
11 -9.3809 2.00000
12 -9.1849 2.00000
13 -8.9990 2.00000
14 -8.7355 2.00000
15 -8.1997 2.00000
16 -8.0596 2.00000
17 -7.8116 2.00000
18 -7.5713 2.00000
19 -7.2412 2.00000
20 -6.8810 2.00000
21 -6.6607 2.00000
22 -6.3665 2.00004
23 -6.3369 2.00009
24 -6.1221 2.01335
25 -5.8701 1.97741
26 -0.0722 0.00000
27 0.2700 0.00000
28 0.5046 0.00000
29 0.6756 0.00000
30 0.9174 0.00000
31 1.0467 0.00000
32 1.1103 0.00000
33 1.5742 0.00000
34 1.6078 0.00000
35 1.6917 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2442 2.00000
2 -23.9385 2.00000
3 -23.6179 2.00000
4 -23.2730 2.00000
5 -14.0516 2.00000
6 -13.3064 2.00000
7 -12.4890 2.00000
8 -11.5212 2.00000
9 -10.4372 2.00000
10 -9.9280 2.00000
11 -9.3789 2.00000
12 -9.1837 2.00000
13 -8.9994 2.00000
14 -8.7396 2.00000
15 -8.1970 2.00000
16 -8.0580 2.00000
17 -7.8094 2.00000
18 -7.5704 2.00000
19 -7.2443 2.00000
20 -6.8779 2.00000
21 -6.6614 2.00000
22 -6.3669 2.00004
23 -6.3411 2.00008
24 -6.1202 2.01377
25 -5.8732 1.98522
26 -0.0661 0.00000
27 0.2279 0.00000
28 0.5321 0.00000
29 0.7020 0.00000
30 0.7668 0.00000
31 1.0860 0.00000
32 1.2884 0.00000
33 1.4966 0.00000
34 1.5188 0.00000
35 1.7561 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2441 2.00000
2 -23.9384 2.00000
3 -23.6179 2.00000
4 -23.2730 2.00000
5 -14.0512 2.00000
6 -13.3066 2.00000
7 -12.4898 2.00000
8 -11.5215 2.00000
9 -10.4329 2.00000
10 -9.9296 2.00000
11 -9.3823 2.00000
12 -9.1841 2.00000
13 -8.9977 2.00000
14 -8.7360 2.00000
15 -8.1998 2.00000
16 -8.0594 2.00000
17 -7.8118 2.00000
18 -7.5706 2.00000
19 -7.2421 2.00000
20 -6.8815 2.00000
21 -6.6605 2.00000
22 -6.3675 2.00004
23 -6.3376 2.00009
24 -6.1177 2.01437
25 -5.8741 1.98740
26 0.0437 0.00000
27 0.3152 0.00000
28 0.5464 0.00000
29 0.6368 0.00000
30 0.8195 0.00000
31 1.0214 0.00000
32 1.1760 0.00000
33 1.3535 0.00000
34 1.4637 0.00000
35 1.6767 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2441 2.00000
2 -23.9383 2.00000
3 -23.6180 2.00000
4 -23.2730 2.00000
5 -14.0513 2.00000
6 -13.3063 2.00000
7 -12.4900 2.00000
8 -11.5212 2.00000
9 -10.4340 2.00000
10 -9.9288 2.00000
11 -9.3813 2.00000
12 -9.1856 2.00000
13 -8.9968 2.00000
14 -8.7371 2.00000
15 -8.1970 2.00000
16 -8.0612 2.00000
17 -7.8112 2.00000
18 -7.5717 2.00000
19 -7.2428 2.00000
20 -6.8804 2.00000
21 -6.6591 2.00000
22 -6.3667 2.00004
23 -6.3376 2.00009
24 -6.1223 2.01330
25 -5.8700 1.97706
26 -0.0658 0.00000
27 0.2753 0.00000
28 0.5865 0.00000
29 0.7036 0.00000
30 0.8387 0.00000
31 1.0551 0.00000
32 1.2635 0.00000
33 1.3782 0.00000
34 1.5424 0.00000
35 1.6488 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2441 2.00000
2 -23.9385 2.00000
3 -23.6178 2.00000
4 -23.2730 2.00000
5 -14.0517 2.00000
6 -13.3064 2.00000
7 -12.4891 2.00000
8 -11.5212 2.00000
9 -10.4356 2.00000
10 -9.9289 2.00000
11 -9.3802 2.00000
12 -9.1830 2.00000
13 -8.9981 2.00000
14 -8.7399 2.00000
15 -8.1971 2.00000
16 -8.0579 2.00000
17 -7.8095 2.00000
18 -7.5696 2.00000
19 -7.2452 2.00000
20 -6.8784 2.00000
21 -6.6616 2.00000
22 -6.3686 2.00003
23 -6.3414 2.00008
24 -6.1157 2.01484
25 -5.8772 1.99484
26 0.0270 0.00000
27 0.2887 0.00000
28 0.5788 0.00000
29 0.6536 0.00000
30 0.8094 0.00000
31 1.0316 0.00000
32 1.2357 0.00000
33 1.3724 0.00000
34 1.4728 0.00000
35 1.6969 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2436 2.00000
2 -23.9381 2.00000
3 -23.6175 2.00000
4 -23.2726 2.00000
5 -14.0512 2.00000
6 -13.3061 2.00000
7 -12.4898 2.00000
8 -11.5209 2.00000
9 -10.4322 2.00000
10 -9.9294 2.00000
11 -9.3824 2.00000
12 -9.1846 2.00000
13 -8.9954 2.00000
14 -8.7370 2.00000
15 -8.1967 2.00000
16 -8.0606 2.00000
17 -7.8112 2.00000
18 -7.5703 2.00000
19 -7.2433 2.00000
20 -6.8803 2.00000
21 -6.6585 2.00000
22 -6.3673 2.00004
23 -6.3377 2.00009
24 -6.1174 2.01445
25 -5.8735 1.98584
26 0.0364 0.00000
27 0.3148 0.00000
28 0.5756 0.00000
29 0.6711 0.00000
30 0.9151 0.00000
31 1.0867 0.00000
32 1.2080 0.00000
33 1.3621 0.00000
34 1.4084 0.00000
35 1.6763 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
13.669 -16.747 -0.030 -0.013 0.005 0.038 0.017 -0.006
-16.747 20.549 0.039 0.017 -0.006 -0.049 -0.021 0.008
-0.030 0.039 -10.231 0.026 -0.049 12.634 -0.035 0.066
-0.013 0.017 0.026 -10.240 0.068 -0.035 12.646 -0.090
0.005 -0.006 -0.049 0.068 -10.316 0.066 -0.090 12.748
0.038 -0.049 12.634 -0.035 0.066 -15.521 0.047 -0.088
0.017 -0.021 -0.035 12.646 -0.090 0.047 -15.537 0.121
-0.006 0.008 0.066 -0.090 12.748 -0.088 0.121 -15.674
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.105 0.045 -0.016 0.042 0.018 -0.007
0.582 0.140 0.097 0.042 -0.016 0.019 0.008 -0.003
0.105 0.097 2.280 -0.054 0.098 0.284 -0.036 0.067
0.045 0.042 -0.054 2.310 -0.136 -0.036 0.299 -0.092
-0.016 -0.016 0.098 -0.136 2.453 0.067 -0.093 0.400
0.042 0.019 0.284 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.007 -0.003 0.067 -0.092 0.400 0.019 -0.026 0.074
------------------------ 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 -86.54406 913.48448 46.46402 34.94061 -147.76818 -609.78207
Hartree 672.54722 1364.24740 809.05216 18.78583 -72.88465 -455.98568
E(xc) -204.21220 -203.58442 -204.30166 0.01788 -0.25324 -0.23778
Local -1168.29779 -2835.99695 -1440.77948 -55.85494 208.00028 1061.56882
n-local 15.60717 16.67853 17.12772 -0.45465 -0.21215 0.75187
augment 7.52494 6.74892 7.49321 0.26837 0.68977 -0.16590
Kinetic 752.79400 727.84799 754.45291 2.30287 12.59106 3.84817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0476575 -3.0410056 -2.9580565 0.0059725 0.1628953 -0.0025608
in kB -4.8828877 -4.8722303 -4.7393310 0.0095689 0.2609871 -0.0041028
external PRESSURE = -4.8314830 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
-----------------------------------------------------------------------------------------------
-.407E+02 0.158E+03 0.529E+02 0.427E+02 -.170E+03 -.583E+02 -.208E+01 0.124E+02 0.537E+01 -.257E-03 -.334E-03 0.213E-03
-.148E+02 -.413E+02 0.130E+03 -.120E+01 0.379E+02 -.140E+03 0.161E+02 0.345E+01 0.103E+02 0.209E-03 0.338E-03 0.569E-03
0.486E+02 0.822E+02 -.160E+03 -.424E+02 -.895E+02 0.177E+03 -.624E+01 0.752E+01 -.166E+02 -.508E-03 0.315E-03 0.141E-03
-.128E+02 -.163E+03 -.104E+02 0.507E+02 0.167E+03 0.145E+02 -.380E+02 -.413E+01 -.420E+01 -.502E-03 0.434E-03 0.761E-03
0.978E+02 0.146E+03 0.710E+01 -.100E+03 -.149E+03 -.740E+01 0.270E+01 0.242E+01 0.938E-01 0.889E-04 -.375E-03 -.318E-03
-.157E+03 0.638E+02 0.332E+02 0.161E+03 -.646E+02 -.333E+02 -.364E+01 0.749E+00 0.172E+00 -.208E-03 -.965E-03 0.613E-03
0.977E+02 -.536E+02 -.136E+03 -.998E+02 0.555E+02 0.138E+03 0.224E+01 -.198E+01 -.212E+01 -.435E-03 0.770E-03 0.313E-03
-.497E+02 -.141E+03 0.472E+02 0.507E+02 0.145E+03 -.473E+02 -.104E+01 -.342E+01 0.107E-01 -.136E-03 0.998E-03 0.843E-04
0.410E+01 0.460E+02 -.206E+02 -.376E+01 -.489E+02 0.221E+02 -.338E+00 0.287E+01 -.145E+01 -.733E-04 -.796E-04 0.152E-04
0.442E+02 0.157E+02 0.275E+02 -.468E+02 -.157E+02 -.295E+02 0.251E+01 -.450E-01 0.194E+01 -.516E-05 -.617E-05 0.480E-04
-.292E+02 0.284E+02 0.357E+02 0.304E+02 -.300E+02 -.380E+02 -.120E+01 0.170E+01 0.237E+01 -.320E-04 -.398E-04 0.460E-04
-.447E+02 0.121E+01 -.268E+02 0.467E+02 -.719E+00 0.289E+02 -.207E+01 -.503E+00 -.224E+01 0.206E-04 -.110E-04 0.819E-04
0.497E+02 -.804E+01 -.128E+02 -.530E+02 0.821E+01 0.128E+02 0.314E+01 -.206E+00 0.293E-01 0.486E-04 0.610E-04 0.464E-04
-.657E+01 -.148E+02 -.474E+02 0.789E+01 0.155E+02 0.504E+02 -.127E+01 -.717E+00 -.291E+01 -.971E-04 0.754E-04 -.169E-04
0.238E+02 -.301E+02 0.206E+02 -.264E+02 0.315E+02 -.214E+02 0.260E+01 -.145E+01 0.791E+00 -.558E-04 0.579E-04 0.342E-04
-.292E+02 -.183E+02 0.301E+02 0.313E+02 0.189E+02 -.323E+02 -.207E+01 -.521E+00 0.220E+01 -.483E-04 0.384E-04 -.204E-04
-.239E+02 -.281E+02 -.240E+02 0.250E+02 0.292E+02 0.267E+02 -.984E+00 -.108E+01 -.275E+01 -.934E-04 0.422E-04 0.300E-04
0.672E+02 -.563E+02 0.573E+02 -.723E+02 0.599E+02 -.625E+02 0.523E+01 -.362E+01 0.526E+01 -.181E-04 0.139E-04 0.151E-03
-----------------------------------------------------------------------------------------------
0.245E+02 -.135E+02 0.369E+01 -.284E-13 0.000E+00 0.284E-13 -.244E+02 0.134E+02 -.370E+01 -.210E-02 0.133E-02 0.279E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59060 2.63084 4.93022 -0.059603 -0.004242 -0.011888
5.30472 4.93523 3.71380 0.034218 0.037811 -0.003778
3.07320 3.50045 6.99021 -0.086091 0.240967 0.208289
3.22622 6.11001 6.22754 -0.107627 0.083954 -0.044121
3.24102 2.36872 5.82438 0.204537 -0.100294 -0.201471
5.83004 3.50128 4.31277 0.090269 -0.045632 0.006947
2.60625 5.04046 7.33376 0.108260 -0.058992 -0.087450
5.59979 6.56105 3.63325 -0.043352 -0.067657 -0.047604
3.39010 1.05318 6.48693 -0.005467 -0.072301 0.049794
2.06425 2.39604 4.91957 -0.085911 0.016155 -0.069769
6.40340 2.69806 3.19275 -0.017058 0.063833 0.082349
6.83827 3.75208 5.39402 -0.076380 -0.009882 -0.093625
1.12339 5.14004 7.31024 -0.121059 -0.030890 0.019471
3.18087 5.36478 8.65540 0.040160 0.021663 0.098390
4.33354 7.25931 3.25819 0.009196 -0.048435 0.032727
6.61697 6.81614 2.56475 -0.021256 0.017462 0.067261
6.08984 7.07835 4.94404 0.037094 -0.000492 -0.028118
2.58837 6.51916 5.61876 0.100070 -0.043028 0.022597
-----------------------------------------------------------------------------------
total drift: 0.013907 -0.017779 -0.008772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4013725176 eV
energy without entropy= -90.4171815051 energy(sigma->0) = -90.40664218
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.235 2.970 0.005 4.210
3 1.237 2.977 0.005 4.218
4 1.245 2.943 0.011 4.199
5 0.671 0.963 0.313 1.948
6 0.668 0.955 0.310 1.933
7 0.676 0.964 0.299 1.938
8 0.687 0.973 0.200 1.860
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.750
User time (sec): 161.938
System time (sec): 0.812
Elapsed time (sec): 162.903
Maximum memory used (kb): 890788.
Average memory used (kb): N/A
Minor page faults: 121005
Major page faults: 0
Voluntary context switches: 3338