./iterations/neb0_image07_iter4_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 20:38:10
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 0.471 0.223 0.489- 6 1.61 5 1.66
2 0.564 0.458 0.388- 8 1.60 6 1.68
3 0.329 0.356 0.670- 5 1.57 7 1.68
4 0.344 0.607 0.560- 7 1.70 8 2.12
5 0.333 0.227 0.581- 9 1.48 10 1.48 3 1.57 1 1.66
6 0.604 0.303 0.442- 11 1.48 12 1.48 1 1.61 2 1.68
7 0.283 0.516 0.691- 14 1.46 13 1.46 3 1.68 4 1.70
8 0.513 0.603 0.431- 17 1.43 16 1.54 2 1.60 4 2.12
9 0.337 0.111 0.674- 5 1.48
10 0.217 0.221 0.489- 5 1.48
11 0.663 0.232 0.327- 6 1.48
12 0.699 0.317 0.555- 6 1.48
13 0.137 0.520 0.685- 7 1.46
14 0.345 0.561 0.815- 7 1.46
15 0.337 0.841 0.396-
16 0.525 0.686 0.302- 8 1.54
17 0.596 0.672 0.525- 8 1.43
18 0.314 0.820 0.510-
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)
0.471481230 0.223431960 0.489381530
0.563848840 0.457544270 0.388460420
0.329155320 0.355852460 0.669940620
0.343881910 0.606714290 0.560051180
0.333434090 0.226605660 0.581101790
0.603664660 0.303042960 0.442315400
0.283225030 0.516269200 0.690798190
0.512504340 0.603002350 0.431450620
0.336545850 0.111400270 0.673655370
0.217208270 0.221013350 0.488887660
0.662622610 0.231857450 0.327066870
0.698914080 0.316980510 0.554891980
0.137077730 0.519690150 0.685002860
0.344767100 0.561070500 0.815156700
0.336688950 0.840618780 0.395731360
0.524955840 0.685570060 0.302091280
0.595730820 0.671699250 0.525387190
0.314379470 0.820154490 0.509686960
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)
0.47148123 0.22343196 0.48938153
0.56384884 0.45754427 0.38846042
0.32915532 0.35585246 0.66994062
0.34388191 0.60671429 0.56005118
0.33343409 0.22660566 0.58110179
0.60366466 0.30304296 0.44231540
0.28322503 0.51626920 0.69079819
0.51250434 0.60300235 0.43145062
0.33654585 0.11140027 0.67365537
0.21720827 0.22101335 0.48888766
0.66262261 0.23185745 0.32706687
0.69891408 0.31698051 0.55489198
0.13707773 0.51969015 0.68500286
0.34476710 0.56107050 0.81515670
0.33668895 0.84061878 0.39573136
0.52495584 0.68557006 0.30209128
0.59573082 0.67169925 0.52538719
0.31437947 0.82015449 0.50968696
position of ions in cartesian coordinates (Angst):
4.71481230 2.23431960 4.89381530
5.63848840 4.57544270 3.88460420
3.29155320 3.55852460 6.69940620
3.43881910 6.06714290 5.60051180
3.33434090 2.26605660 5.81101790
6.03664660 3.03042960 4.42315400
2.83225030 5.16269200 6.90798190
5.12504340 6.03002350 4.31450620
3.36545850 1.11400270 6.73655370
2.17208270 2.21013350 4.88887660
6.62622610 2.31857450 3.27066870
6.98914080 3.16980510 5.54891980
1.37077730 5.19690150 6.85002860
3.44767100 5.61070500 8.15156700
3.36688950 8.40618780 3.95731360
5.24955840 6.85570060 3.02091280
5.95730820 6.71699250 5.25387190
3.14379470 8.20154490 5.09686960
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4063 (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) : 0.3656778E+03 (-0.1421249E+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 = 966.74622300
-Hartree energ DENC = -2772.40519180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.20233147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00589987
eigenvalues EBANDS = -260.58445592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.67782487 eV
energy without entropy = 365.68372474 energy(sigma->0) = 365.67979149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3603574E+03 (-0.3476183E+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 = 966.74622300
-Hartree energ DENC = -2772.40519180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.20233147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00378218
eigenvalues EBANDS = -620.95156236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.32040048 eV
energy without entropy = 5.31661830 energy(sigma->0) = 5.31913975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.9841524E+02 (-0.9794128E+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 = 966.74622300
-Hartree energ DENC = -2772.40519180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.20233147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01563655
eigenvalues EBANDS = -719.37866143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09484422 eV
energy without entropy = -93.11048077 energy(sigma->0) = -93.10005640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4489572E+01 (-0.4472766E+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 = 966.74622300
-Hartree energ DENC = -2772.40519180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.20233147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01207228
eigenvalues EBANDS = -723.86466962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.58441668 eV
energy without entropy = -97.59648896 energy(sigma->0) = -97.58844077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9643636E-01 (-0.9638489E-01)
number of electron 50.0000008 magnetization
augmentation part 2.6635563 magnetization
Broyden mixing:
rms(total) = 0.22204E+01 rms(broyden)= 0.22195E+01
rms(prec ) = 0.27416E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2772.40519180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.20233147
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01201894
eigenvalues EBANDS = -723.96105265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.68085304 eV
energy without entropy = -97.69287199 energy(sigma->0) = -97.68485936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8643584E+01 (-0.3222126E+01)
number of electron 50.0000006 magnetization
augmentation part 2.0452945 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11580E+01
rms(prec ) = 0.12900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2874.46010962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.86888756
PAW double counting = 3069.61598704 -3007.94775074
entropy T*S EENTRO = 0.01489045
eigenvalues EBANDS = -618.51054796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03726908 eV
energy without entropy = -89.05215953 energy(sigma->0) = -89.04223256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7718540E+00 (-0.1807029E+00)
number of electron 50.0000004 magnetization
augmentation part 1.9888321 magnetization
Broyden mixing:
rms(total) = 0.49076E+00 rms(broyden)= 0.49070E+00
rms(prec ) = 0.59856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
1.0576 1.4650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2894.55917501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.52302155
PAW double counting = 4537.44671557 -4475.80318918
entropy T*S EENTRO = 0.01759850
eigenvalues EBANDS = -599.27176070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.26541508 eV
energy without entropy = -88.28301358 energy(sigma->0) = -88.27128125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3858160E+00 (-0.6301932E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0034724 magnetization
Broyden mixing:
rms(total) = 0.16722E+00 rms(broyden)= 0.16720E+00
rms(prec ) = 0.22980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4436
2.1547 1.0881 1.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2911.37053874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.83861529
PAW double counting = 5317.88007207 -5256.24873268
entropy T*S EENTRO = 0.01528525
eigenvalues EBANDS = -583.37567442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.87959904 eV
energy without entropy = -87.89488429 energy(sigma->0) = -87.88469412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8413922E-01 (-0.1594832E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0011292 magnetization
Broyden mixing:
rms(total) = 0.53899E-01 rms(broyden)= 0.53866E-01
rms(prec ) = 0.96317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.2540 1.0116 1.0116 1.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2926.77002104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77468126
PAW double counting = 5585.23713499 -5523.65150997
entropy T*S EENTRO = 0.01322850
eigenvalues EBANDS = -568.78034774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.79545981 eV
energy without entropy = -87.80868831 energy(sigma->0) = -87.79986931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1013099E-01 (-0.1946218E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0002250 magnetization
Broyden mixing:
rms(total) = 0.28280E-01 rms(broyden)= 0.28272E-01
rms(prec ) = 0.64233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
2.3214 1.7945 1.0518 1.0518 0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2931.65835318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96633206
PAW double counting = 5601.53375022 -5539.95207983
entropy T*S EENTRO = 0.01384969
eigenvalues EBANDS = -564.07020197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.78532882 eV
energy without entropy = -87.79917851 energy(sigma->0) = -87.78994538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1024148E-02 (-0.1154373E-02)
number of electron 50.0000005 magnetization
augmentation part 1.9978680 magnetization
Broyden mixing:
rms(total) = 0.19085E-01 rms(broyden)= 0.19079E-01
rms(prec ) = 0.44057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
2.3483 2.3483 0.9662 0.9662 1.0686 1.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2936.08683769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09706798
PAW double counting = 5593.92328351 -5532.33627855
entropy T*S EENTRO = 0.01417882
eigenvalues EBANDS = -559.77709293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.78430467 eV
energy without entropy = -87.79848348 energy(sigma->0) = -87.78903094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3134797E-02 (-0.4419478E-03)
number of electron 50.0000005 magnetization
augmentation part 1.9981149 magnetization
Broyden mixing:
rms(total) = 0.10010E-01 rms(broyden)= 0.10005E-01
rms(prec ) = 0.26365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
2.7558 2.4709 1.1545 1.1545 0.9921 0.9953 0.9953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2938.88215477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.14089927
PAW double counting = 5564.60016636 -5502.99622997
entropy T*S EENTRO = 0.01391378
eigenvalues EBANDS = -557.04540833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.78743947 eV
energy without entropy = -87.80135324 energy(sigma->0) = -87.79207739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4050770E-02 (-0.1916098E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0001193 magnetization
Broyden mixing:
rms(total) = 0.91780E-02 rms(broyden)= 0.91759E-02
rms(prec ) = 0.16891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
3.2929 2.7297 2.0591 0.9167 1.0721 1.0721 1.0002 1.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2940.93335825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16624892
PAW double counting = 5551.71718149 -5490.10036707
entropy T*S EENTRO = 0.01411972
eigenvalues EBANDS = -555.03668925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.79149024 eV
energy without entropy = -87.80560995 energy(sigma->0) = -87.79619681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3667742E-02 (-0.1228309E-03)
number of electron 50.0000005 magnetization
augmentation part 1.9989085 magnetization
Broyden mixing:
rms(total) = 0.34565E-02 rms(broyden)= 0.34538E-02
rms(prec ) = 0.74979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7456
4.7214 2.5391 2.2145 1.1660 1.0185 1.0185 1.0672 1.0672 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.58350848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19701707
PAW double counting = 5558.24991105 -5496.63365698
entropy T*S EENTRO = 0.01436818
eigenvalues EBANDS = -553.42066301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.79515798 eV
energy without entropy = -87.80952616 energy(sigma->0) = -87.79994737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2291595E-02 (-0.2972909E-04)
number of electron 50.0000005 magnetization
augmentation part 1.9982118 magnetization
Broyden mixing:
rms(total) = 0.28645E-02 rms(broyden)= 0.28633E-02
rms(prec ) = 0.50674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8920
5.7841 2.6601 2.4491 1.7798 1.0922 1.0922 1.0802 0.9604 1.0109 1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.97857602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19895006
PAW double counting = 5560.39408767 -5498.77948956
entropy T*S EENTRO = 0.01440592
eigenvalues EBANDS = -553.02820184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.79744957 eV
energy without entropy = -87.81185550 energy(sigma->0) = -87.80225155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.2171613E-02 (-0.2584696E-04)
number of electron 50.0000005 magnetization
augmentation part 1.9987780 magnetization
Broyden mixing:
rms(total) = 0.14001E-02 rms(broyden)= 0.13992E-02
rms(prec ) = 0.24356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9172
6.5709 2.8501 2.4542 1.9495 1.0391 1.0391 1.0748 1.0748 1.1738 0.9360
0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2943.00202576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18901029
PAW double counting = 5559.22651092 -5497.61095513
entropy T*S EENTRO = 0.01439571
eigenvalues EBANDS = -552.99793141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.79962118 eV
energy without entropy = -87.81401689 energy(sigma->0) = -87.80441975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5600944E-03 (-0.4288815E-05)
number of electron 50.0000005 magnetization
augmentation part 1.9989251 magnetization
Broyden mixing:
rms(total) = 0.12102E-02 rms(broyden)= 0.12100E-02
rms(prec ) = 0.18429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
6.9455 3.1068 2.3258 2.3258 1.4398 1.1061 1.1061 0.9113 1.0495 1.0495
0.9978 0.9978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.96417960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18625431
PAW double counting = 5558.73053775 -5497.11478174
entropy T*S EENTRO = 0.01440758
eigenvalues EBANDS = -553.03379377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.80018128 eV
energy without entropy = -87.81458886 energy(sigma->0) = -87.80498381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.4058669E-03 (-0.7108514E-05)
number of electron 50.0000005 magnetization
augmentation part 1.9988060 magnetization
Broyden mixing:
rms(total) = 0.94651E-03 rms(broyden)= 0.94549E-03
rms(prec ) = 0.12860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9253
7.1384 3.4231 2.4941 2.0883 1.4369 0.9684 0.9684 1.0044 1.0044 1.1025
1.1025 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.97358868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18641377
PAW double counting = 5559.66777256 -5498.05232024
entropy T*S EENTRO = 0.01445791
eigenvalues EBANDS = -553.02469664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.80058715 eV
energy without entropy = -87.81504505 energy(sigma->0) = -87.80540645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.8111548E-04 (-0.1016589E-05)
number of electron 50.0000005 magnetization
augmentation part 1.9987242 magnetization
Broyden mixing:
rms(total) = 0.47309E-03 rms(broyden)= 0.47288E-03
rms(prec ) = 0.68116E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9831
7.4163 4.0843 2.4461 2.4461 1.7452 1.2040 1.2040 1.1332 1.1332 1.0026
1.0026 0.9526 0.9526 1.0402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.97414433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18665125
PAW double counting = 5559.93125520 -5498.31592845
entropy T*S EENTRO = 0.01444254
eigenvalues EBANDS = -553.02431867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.80066826 eV
energy without entropy = -87.81511080 energy(sigma->0) = -87.80548244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 454
total energy-change (2. order) :-0.8547371E-04 (-0.2270027E-05)
number of electron 50.0000005 magnetization
augmentation part 1.9987488 magnetization
Broyden mixing:
rms(total) = 0.53729E-03 rms(broyden)= 0.53671E-03
rms(prec ) = 0.69580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
7.6041 4.5406 2.5515 2.5515 1.8537 1.0192 1.0192 1.3786 1.0842 1.0842
1.0166 1.0166 0.9586 0.9586 0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.95766246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18591137
PAW double counting = 5559.50827746 -5497.89280480
entropy T*S EENTRO = 0.01442598
eigenvalues EBANDS = -553.04027547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.80075374 eV
energy without entropy = -87.81517971 energy(sigma->0) = -87.80556239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1628797E-04 (-0.2793937E-06)
number of electron 50.0000005 magnetization
augmentation part 1.9987351 magnetization
Broyden mixing:
rms(total) = 0.22049E-03 rms(broyden)= 0.22041E-03
rms(prec ) = 0.29686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
7.8025 4.6649 2.6117 2.6117 1.9609 1.2098 1.2098 1.5868 1.1000 1.1000
1.0056 1.0056 0.9953 0.9953 0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.96393553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18631806
PAW double counting = 5559.68125615 -5498.06590973
entropy T*S EENTRO = 0.01443472
eigenvalues EBANDS = -553.03430788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.80077002 eV
energy without entropy = -87.81520474 energy(sigma->0) = -87.80558160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1524992E-04 (-0.9892265E-06)
number of electron 50.0000005 magnetization
augmentation part 1.9986891 magnetization
Broyden mixing:
rms(total) = 0.47548E-03 rms(broyden)= 0.47516E-03
rms(prec ) = 0.59955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9312
7.8838 4.7977 2.9038 2.4235 2.0110 1.6513 1.0786 1.0786 1.1260 1.1260
1.0216 1.0216 1.0562 1.0562 0.9033 0.9033 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.96740416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18654962
PAW double counting = 5559.68904986 -5498.07380937
entropy T*S EENTRO = 0.01444348
eigenvalues EBANDS = -553.03098890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.80078527 eV
energy without entropy = -87.81522875 energy(sigma->0) = -87.80559977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2548843E-05 (-0.1440997E-06)
number of electron 50.0000005 magnetization
augmentation part 1.9986891 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.74622300
-Hartree energ DENC = -2942.96336647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18634713
PAW double counting = 5559.50713723 -5497.89179656
entropy T*S EENTRO = 0.01443672
eigenvalues EBANDS = -553.03492005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.80078782 eV
energy without entropy = -87.81522454 energy(sigma->0) = -87.80560006
--------------------------------------------------------------------------------------------------------
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 -79.7204 2 -80.3037 3 -79.5615 4 -78.4760 5 -92.8359
6 -93.3511 7 -92.9072 8 -93.9772 9 -39.4024 10 -39.4650
11 -39.9097 12 -39.8931 13 -39.8066 14 -39.8096 15 -39.2801
16 -40.2092 17 -40.2315 18 -39.5825
E-fermi : -5.2200 XC(G=0): -2.6453 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4808 2.00000
2 -24.0035 2.00000
3 -23.4865 2.00000
4 -21.5758 2.00000
5 -14.2406 2.00000
6 -13.2751 2.00000
7 -12.4354 2.00000
8 -10.6369 2.00000
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10 -9.6112 2.00000
11 -9.4264 2.00000
12 -9.1810 2.00000
13 -8.9552 2.00000
14 -8.6565 2.00000
15 -8.3327 2.00000
16 -8.0627 2.00000
17 -7.7054 2.00000
18 -7.4827 2.00000
19 -7.2831 2.00000
20 -7.0396 2.00000
21 -6.8376 2.00000
22 -6.3920 2.00000
23 -6.0305 2.00000
24 -5.6345 2.01256
25 -5.3820 1.98517
26 -1.2514 -0.00000
27 -0.1164 -0.00000
28 0.1041 0.00000
29 0.4798 0.00000
30 0.6356 0.00000
31 0.7443 0.00000
32 1.1753 0.00000
33 1.3701 0.00000
34 1.4932 0.00000
35 1.6921 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4812 2.00000
2 -24.0040 2.00000
3 -23.4870 2.00000
4 -21.5763 2.00000
5 -14.2409 2.00000
6 -13.2753 2.00000
7 -12.4359 2.00000
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9 -10.3526 2.00000
10 -9.6128 2.00000
11 -9.4283 2.00000
12 -9.1802 2.00000
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19 -7.2837 2.00000
20 -7.0414 2.00000
21 -6.8397 2.00000
22 -6.3880 2.00000
23 -6.0341 2.00000
24 -5.6358 2.01228
25 -5.3846 1.99137
26 -1.2495 -0.00000
27 -0.1071 -0.00000
28 0.1989 0.00000
29 0.5410 0.00000
30 0.6297 0.00000
31 0.8117 0.00000
32 0.9237 0.00000
33 1.2110 0.00000
34 1.5239 0.00000
35 1.7258 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4812 2.00000
2 -24.0039 2.00000
3 -23.4871 2.00000
4 -21.5763 2.00000
5 -14.2404 2.00000
6 -13.2754 2.00000
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8 -10.6325 2.00000
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10 -9.6051 2.00000
11 -9.4287 2.00000
12 -9.1929 2.00000
13 -8.9457 2.00000
14 -8.6573 2.00000
15 -8.3524 2.00000
16 -8.0773 2.00000
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19 -7.2213 2.00000
20 -7.0264 2.00000
21 -6.8574 2.00000
22 -6.3964 2.00000
23 -6.0118 2.00000
24 -5.6753 2.00593
25 -5.3832 1.98803
26 -1.2263 -0.00000
27 -0.1428 -0.00000
28 0.1663 0.00000
29 0.4917 0.00000
30 0.5688 0.00000
31 1.0152 0.00000
32 1.0983 0.00000
33 1.2547 0.00000
34 1.3733 0.00000
35 1.5352 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4812 2.00000
2 -24.0040 2.00000
3 -23.4870 2.00000
4 -21.5763 2.00000
5 -14.2409 2.00000
6 -13.2753 2.00000
7 -12.4357 2.00000
8 -10.6372 2.00000
9 -10.3540 2.00000
10 -9.6119 2.00000
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12 -9.1808 2.00000
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24 -5.6356 2.01234
25 -5.3843 1.99057
26 -1.2521 -0.00000
27 -0.1385 -0.00000
28 0.2137 0.00000
29 0.4926 0.00000
30 0.6653 0.00000
31 0.7799 0.00000
32 1.0049 0.00000
33 1.3672 0.00000
34 1.4754 0.00000
35 1.6016 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4812 2.00000
2 -24.0039 2.00000
3 -23.4870 2.00000
4 -21.5763 2.00000
5 -14.2404 2.00000
6 -13.2754 2.00000
7 -12.4374 2.00000
8 -10.6322 2.00000
9 -10.3539 2.00000
10 -9.6062 2.00000
11 -9.4302 2.00000
12 -9.1915 2.00000
13 -8.9457 2.00000
14 -8.6574 2.00000
15 -8.3516 2.00000
16 -8.0778 2.00000
17 -7.7249 2.00000
18 -7.4750 2.00000
19 -7.2210 2.00000
20 -7.0277 2.00000
21 -6.8584 2.00000
22 -6.3919 2.00000
23 -6.0148 2.00000
24 -5.6756 2.00589
25 -5.3850 1.99221
26 -1.2242 -0.00000
27 -0.1299 -0.00000
28 0.2635 0.00000
29 0.5001 0.00000
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31 0.9190 0.00000
32 0.9608 0.00000
33 1.1675 0.00000
34 1.3798 0.00000
35 1.4580 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4812 2.00000
2 -24.0039 2.00000
3 -23.4870 2.00000
4 -21.5763 2.00000
5 -14.2404 2.00000
6 -13.2753 2.00000
7 -12.4373 2.00000
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10 -9.6052 2.00000
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14 -8.6563 2.00000
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16 -8.0782 2.00000
17 -7.7245 2.00000
18 -7.4756 2.00000
19 -7.2214 2.00000
20 -7.0249 2.00000
21 -6.8571 2.00000
22 -6.3960 2.00000
23 -6.0120 2.00000
24 -5.6751 2.00595
25 -5.3846 1.99123
26 -1.2291 -0.00000
27 -0.1612 -0.00000
28 0.2586 0.00000
29 0.5579 0.00000
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31 0.9968 0.00000
32 1.0804 0.00000
33 1.1481 0.00000
34 1.3286 0.00000
35 1.4619 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4812 2.00000
2 -24.0039 2.00000
3 -23.4870 2.00000
4 -21.5763 2.00000
5 -14.2409 2.00000
6 -13.2753 2.00000
7 -12.4359 2.00000
8 -10.6369 2.00000
9 -10.3524 2.00000
10 -9.6129 2.00000
11 -9.4284 2.00000
12 -9.1795 2.00000
13 -8.9563 2.00000
14 -8.6564 2.00000
15 -8.3330 2.00000
16 -8.0643 2.00000
17 -7.7061 2.00000
18 -7.4847 2.00000
19 -7.2836 2.00000
20 -7.0399 2.00000
21 -6.8394 2.00000
22 -6.3878 2.00000
23 -6.0340 2.00000
24 -5.6361 2.01222
25 -5.3860 1.99463
26 -1.2524 -0.00000
27 -0.1354 -0.00000
28 0.2574 0.00000
29 0.5588 0.00000
30 0.7354 0.00000
31 0.8477 0.00000
32 1.1202 0.00000
33 1.2279 0.00000
34 1.2923 0.00000
35 1.4629 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4808 2.00000
2 -24.0036 2.00000
3 -23.4866 2.00000
4 -21.5759 2.00000
5 -14.2403 2.00000
6 -13.2751 2.00000
7 -12.4372 2.00000
8 -10.6319 2.00000
9 -10.3534 2.00000
10 -9.6060 2.00000
11 -9.4298 2.00000
12 -9.1906 2.00000
13 -8.9460 2.00000
14 -8.6562 2.00000
15 -8.3518 2.00000
16 -8.0783 2.00000
17 -7.7243 2.00000
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19 -7.2205 2.00000
20 -7.0259 2.00000
21 -6.8577 2.00000
22 -6.3909 2.00000
23 -6.0142 2.00000
24 -5.6750 2.00596
25 -5.3856 1.99366
26 -1.2285 -0.00000
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31 1.0253 0.00000
32 1.0901 0.00000
33 1.1987 0.00000
34 1.3121 0.00000
35 1.4314 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
13.684 -16.768 -0.042 -0.018 -0.005 0.053 0.022 0.007
-16.768 20.575 0.054 0.022 0.007 -0.068 -0.028 -0.008
-0.042 0.054 -10.252 0.014 -0.038 12.664 -0.019 0.050
-0.018 0.022 0.014 -10.257 0.064 -0.019 12.671 -0.086
-0.005 0.007 -0.038 0.064 -10.352 0.050 -0.086 12.798
0.053 -0.068 12.664 -0.019 0.050 -15.563 0.025 -0.068
0.022 -0.028 -0.019 12.671 -0.086 0.025 -15.573 0.115
0.007 -0.008 0.050 -0.086 12.798 -0.068 0.115 -15.743
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.151 0.058 0.022 0.061 0.024 0.008
0.581 0.142 0.137 0.057 0.015 0.027 0.011 0.003
0.151 0.137 2.269 -0.024 0.077 0.279 -0.018 0.051
0.058 0.057 -0.024 2.305 -0.128 -0.018 0.292 -0.088
0.022 0.015 0.077 -0.128 2.477 0.051 -0.088 0.417
0.061 0.027 0.279 -0.018 0.051 0.038 -0.005 0.014
0.024 0.011 -0.018 0.292 -0.088 -0.005 0.043 -0.025
0.008 0.003 0.051 -0.088 0.417 0.014 -0.025 0.078
------------------------ 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 3.56734 1186.52102 -223.34423 -92.44972 -31.28745 -685.07783
Hartree 745.44560 1623.78347 573.72488 -59.67544 -39.16869 -463.83503
E(xc) -202.84635 -202.23849 -202.92373 -0.18733 -0.24457 -0.74329
Local -1328.53503 -3367.32344 -939.73741 147.41609 72.64667 1129.41380
n-local 15.64451 18.18366 19.76963 1.10422 3.32297 1.85164
augment 7.29312 6.46466 7.12321 0.19526 -0.34145 0.78725
Kinetic 745.12522 726.87765 746.40931 3.43817 -0.62532 25.04043
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7725359 -0.1984194 -11.4452822 -0.1587683 4.3021531 7.4369697
in kB -10.8508036 -0.3179031 -18.3373717 -0.2543750 6.8928122 11.9153443
external PRESSURE = -9.8353594 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
-----------------------------------------------------------------------------------------------
-.291E+02 0.183E+03 0.603E+02 0.270E+02 -.200E+03 -.675E+02 0.168E+01 0.171E+02 0.730E+01 0.287E-03 -.103E-02 -.114E-03
-.103E+03 -.384E+02 0.158E+03 0.108E+03 0.343E+02 -.178E+03 -.491E+01 0.291E+01 0.202E+02 -.154E-03 0.217E-03 0.577E-03
0.561E+02 0.424E+02 -.174E+03 -.490E+02 -.408E+02 0.191E+03 -.741E+01 0.881E+00 -.151E+02 0.401E-03 0.219E-05 0.801E-03
0.635E+02 -.152E+03 0.255E+02 -.671E+02 0.170E+03 -.372E+02 0.536E+01 -.184E+02 0.106E+02 0.128E-03 0.260E-03 0.304E-03
0.111E+03 0.150E+03 -.646E+01 -.114E+03 -.150E+03 0.868E+01 0.357E+01 -.119E+01 -.327E+01 0.112E-02 0.625E-03 0.511E-04
-.168E+03 0.667E+02 0.360E+02 0.170E+03 -.699E+02 -.349E+02 -.270E+01 0.364E+01 -.136E+01 -.910E-03 -.171E-02 0.905E-03
0.100E+03 -.733E+02 -.134E+03 -.101E+03 0.751E+02 0.134E+03 0.261E+01 -.191E+01 -.352E+01 0.215E-03 -.849E-03 0.213E-03
-.131E+02 -.143E+03 0.412E+02 0.251E+02 0.146E+03 -.423E+02 -.141E+02 -.177E+01 0.239E+01 -.252E-03 0.121E-02 0.443E-03
0.858E+01 0.416E+02 -.313E+02 -.848E+01 -.444E+02 0.333E+02 -.593E-01 0.249E+01 -.205E+01 0.363E-04 -.232E-04 0.334E-04
0.455E+02 0.165E+02 0.264E+02 -.480E+02 -.166E+02 -.285E+02 0.249E+01 0.126E+00 0.196E+01 0.165E-04 -.760E-05 0.263E-04
-.306E+02 0.266E+02 0.374E+02 0.319E+02 -.282E+02 -.401E+02 -.129E+01 0.160E+01 0.255E+01 -.319E-04 -.109E-03 0.171E-04
-.448E+02 0.538E+01 -.293E+02 0.469E+02 -.503E+01 0.318E+02 -.207E+01 -.273E+00 -.245E+01 -.444E-06 -.431E-04 0.115E-03
0.510E+02 -.901E+01 -.118E+02 -.547E+02 0.922E+01 0.117E+02 0.330E+01 -.601E-01 0.205E+00 -.421E-04 -.266E-04 0.667E-04
-.760E+01 -.200E+02 -.484E+02 0.913E+01 0.212E+02 0.517E+02 -.147E+01 -.104E+01 -.281E+01 0.207E-04 -.579E-05 0.240E-04
0.718E+01 -.144E+02 0.248E+02 -.776E+01 0.142E+02 -.222E+02 -.293E+00 -.311E+00 0.175E+01 0.567E-04 0.270E-04 0.214E-04
-.831E+01 -.297E+02 0.381E+02 0.777E+01 0.308E+02 -.399E+02 -.419E+00 -.157E+01 0.242E+01 -.594E-05 0.115E-03 -.102E-04
-.356E+02 -.325E+02 -.206E+02 0.383E+02 0.345E+02 0.237E+02 -.199E+01 -.176E+01 -.232E+01 -.617E-05 0.738E-04 0.554E-04
0.141E+02 -.202E+02 -.719E+01 -.136E+02 0.205E+02 0.453E+01 0.384E+00 0.396E+00 -.180E+01 0.455E-04 0.453E-04 0.472E-04
-----------------------------------------------------------------------------------------------
0.173E+02 -.907E+00 -.147E+02 0.178E-13 -.462E-13 -.364E-13 -.174E+02 0.922E+00 0.147E+02 0.919E-03 -.123E-02 0.358E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71481 2.23432 4.89382 -0.467754 -0.246829 0.112634
5.63849 4.57544 3.88460 -0.047654 -1.135722 0.169896
3.29155 3.55852 6.69941 -0.301238 2.457278 1.574217
3.43882 6.06714 5.60051 1.713976 -0.835818 -1.091805
3.33434 2.26606 5.81102 0.128320 -1.750437 -1.057102
6.03665 3.03043 4.42315 0.093455 0.425182 -0.236929
2.83225 5.16269 6.90798 1.576682 -0.101042 -2.553535
5.12504 6.03002 4.31451 -2.192672 1.108604 1.303807
3.36546 1.11400 6.73655 0.039643 -0.255722 -0.039658
2.17208 2.21013 4.88888 -0.047321 -0.042815 -0.123674
6.62623 2.31857 3.27067 0.062986 0.020187 -0.101141
6.98914 3.16981 5.54892 0.105189 0.070495 0.088418
1.37078 5.19690 6.85003 -0.459037 0.152814 0.147065
3.44767 5.61070 8.15157 0.051056 0.161116 0.542277
3.36689 8.40619 3.95731 -0.880023 -0.520732 4.289131
5.24956 6.85570 3.02091 -0.958168 -0.454441 0.595546
5.95731 6.71699 5.25387 0.673559 0.286312 0.842290
3.14379 8.20154 5.09687 0.909002 0.661571 -4.461438
-----------------------------------------------------------------------------------
total drift: -0.009789 0.013817 -0.002266
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.8007878222 eV
energy without entropy= -87.8152245432 energy(sigma->0) = -87.80560006
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.982 0.005 4.223
2 1.240 2.965 0.005 4.211
3 1.236 2.996 0.005 4.238
4 1.252 2.820 0.004 4.076
5 0.677 0.992 0.341 2.010
6 0.675 0.959 0.303 1.937
7 0.677 0.929 0.272 1.878
8 0.684 0.870 0.225 1.779
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.155 0.001 0.000 0.156
15 0.113 0.000 0.000 0.114
16 0.143 0.001 0.000 0.143
17 0.158 0.001 0.000 0.159
18 0.105 0.000 0.000 0.106
--------------------------------------------------
tot 9.12 15.52 1.16 25.80
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): 163.356
User time (sec): 162.508
System time (sec): 0.848
Elapsed time (sec): 163.498
Maximum memory used (kb): 895956.
Average memory used (kb): N/A
Minor page faults: 134920
Major page faults: 0
Voluntary context switches: 2713