./iterations/neb0_image04_iter269_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 09:03:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.262 0.492- 5 1.63 6 1.63
2 0.561 0.506 0.430- 6 1.63 8 1.65
3 0.281 0.349 0.670- 5 1.63 7 1.64
4 0.226 0.578 0.552- 18 0.97 7 1.65
5 0.327 0.230 0.568- 9 1.48 10 1.49 1 1.63 3 1.63
6 0.599 0.348 0.448- 11 1.49 12 1.49 2 1.63 1 1.63
7 0.237 0.504 0.699- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.585 0.666 0.402- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.344 0.107 0.649- 5 1.48
10 0.221 0.214 0.464- 5 1.49
11 0.649 0.294 0.319- 6 1.49
12 0.701 0.336 0.556- 6 1.49
13 0.106 0.505 0.771- 7 1.49
14 0.343 0.567 0.784- 7 1.49
15 0.463 0.741 0.442- 8 1.49
16 0.612 0.687 0.257- 8 1.49
17 0.702 0.715 0.481- 8 1.49
18 0.184 0.665 0.546- 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)
0.467318370 0.262325450 0.491759230
0.561011400 0.505599740 0.430121500
0.281308660 0.348749090 0.670406380
0.226021330 0.577923380 0.551859560
0.326533340 0.230106260 0.567630490
0.599243030 0.348185910 0.448443180
0.237409560 0.504165280 0.699269010
0.585111770 0.665992370 0.401947070
0.343821340 0.106838570 0.648574690
0.220827110 0.214053730 0.464449650
0.648914890 0.293738370 0.319422240
0.701495890 0.335728230 0.555771720
0.106482490 0.504507420 0.771424370
0.342708440 0.566895170 0.783623730
0.462970310 0.741075930 0.442343090
0.612140610 0.686778000 0.256988580
0.702499650 0.714803850 0.480600930
0.184267760 0.665051040 0.546422840
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)
0.46731837 0.26232545 0.49175923
0.56101140 0.50559974 0.43012150
0.28130866 0.34874909 0.67040638
0.22602133 0.57792338 0.55185956
0.32653334 0.23010626 0.56763049
0.59924303 0.34818591 0.44844318
0.23740956 0.50416528 0.69926901
0.58511177 0.66599237 0.40194707
0.34382134 0.10683857 0.64857469
0.22082711 0.21405373 0.46444965
0.64891489 0.29373837 0.31942224
0.70149589 0.33572823 0.55577172
0.10648249 0.50450742 0.77142437
0.34270844 0.56689517 0.78362373
0.46297031 0.74107593 0.44234309
0.61214061 0.68677800 0.25698858
0.70249965 0.71480385 0.48060093
0.18426776 0.66505104 0.54642284
position of ions in cartesian coordinates (Angst):
4.67318370 2.62325450 4.91759230
5.61011400 5.05599740 4.30121500
2.81308660 3.48749090 6.70406380
2.26021330 5.77923380 5.51859560
3.26533340 2.30106260 5.67630490
5.99243030 3.48185910 4.48443180
2.37409560 5.04165280 6.99269010
5.85111770 6.65992370 4.01947070
3.43821340 1.06838570 6.48574690
2.20827110 2.14053730 4.64449650
6.48914890 2.93738370 3.19422240
7.01495890 3.35728230 5.55771720
1.06482490 5.04507420 7.71424370
3.42708440 5.66895170 7.83623730
4.62970310 7.41075930 4.42343090
6.12140610 6.86778000 2.56988580
7.02499650 7.14803850 4.80600930
1.84267760 6.65051040 5.46422840
--------------------------------------------------------------------------------------------------------
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 4067 (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) : 0.3669605E+03 (-0.1430752E+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 = 868.24684524
-Hartree energ DENC = -2661.03986389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83126162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01093923
eigenvalues EBANDS = -272.81354090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.96045928 eV
energy without entropy = 366.94952005 energy(sigma->0) = 366.95681287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3663824E+03 (-0.3552725E+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 = 868.24684524
-Hartree energ DENC = -2661.03986389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83126162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00329238
eigenvalues EBANDS = -639.18832602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.57802732 eV
energy without entropy = 0.57473493 energy(sigma->0) = 0.57692985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9663948E+02 (-0.9634475E+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 = 868.24684524
-Hartree energ DENC = -2661.03986389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83126162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02520208
eigenvalues EBANDS = -735.84971922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06145618 eV
energy without entropy = -96.08665826 energy(sigma->0) = -96.06985687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4321606E+01 (-0.4312781E+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 = 868.24684524
-Hartree energ DENC = -2661.03986389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83126162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02839601
eigenvalues EBANDS = -740.17451910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38306214 eV
energy without entropy = -100.41145815 energy(sigma->0) = -100.39252748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8489483E-01 (-0.8486754E-01)
number of electron 50.0000106 magnetization
augmentation part 2.6892200 magnetization
Broyden mixing:
rms(total) = 0.22434E+01 rms(broyden)= 0.22423E+01
rms(prec ) = 0.27568E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2661.03986389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83126162
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02835961
eigenvalues EBANDS = -740.25937753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.46795697 eV
energy without entropy = -100.49631658 energy(sigma->0) = -100.47741017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8763028E+01 (-0.3135624E+01)
number of electron 50.0000087 magnetization
augmentation part 2.1265989 magnetization
Broyden mixing:
rms(total) = 0.11765E+01 rms(broyden)= 0.11762E+01
rms(prec ) = 0.13146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
1.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2765.62668912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62899536
PAW double counting = 3127.98161734 -3066.42728347
entropy T*S EENTRO = 0.02627643
eigenvalues EBANDS = -632.16984150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70492854 eV
energy without entropy = -91.73120496 energy(sigma->0) = -91.71368735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8631309E+00 (-0.1827284E+00)
number of electron 50.0000081 magnetization
augmentation part 2.0403234 magnetization
Broyden mixing:
rms(total) = 0.48568E+00 rms(broyden)= 0.48558E+00
rms(prec ) = 0.59706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1232 1.3966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2792.64447817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76170541
PAW double counting = 4781.25577086 -4719.83170731
entropy T*S EENTRO = 0.02583681
eigenvalues EBANDS = -606.29092164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84179760 eV
energy without entropy = -90.86763441 energy(sigma->0) = -90.85040987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4121985E+00 (-0.5460789E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0597914 magnetization
Broyden mixing:
rms(total) = 0.17898E+00 rms(broyden)= 0.17895E+00
rms(prec ) = 0.24574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4207
2.1217 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2808.39541728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03221709
PAW double counting = 5504.14136831 -5442.72908991
entropy T*S EENTRO = 0.02510136
eigenvalues EBANDS = -591.38577506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42959907 eV
energy without entropy = -90.45470043 energy(sigma->0) = -90.43796619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9177654E-01 (-0.1605526E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0687310 magnetization
Broyden mixing:
rms(total) = 0.56442E-01 rms(broyden)= 0.56373E-01
rms(prec ) = 0.10759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
2.2581 1.1299 1.1299 0.8373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2823.02266275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97442828
PAW double counting = 5825.64195781 -5764.27989209
entropy T*S EENTRO = 0.02628046
eigenvalues EBANDS = -577.55993069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33782253 eV
energy without entropy = -90.36410300 energy(sigma->0) = -90.34658269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1369933E-01 (-0.3678636E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0605716 magnetization
Broyden mixing:
rms(total) = 0.34616E-01 rms(broyden)= 0.34605E-01
rms(prec ) = 0.70599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
2.1820 1.7589 1.0485 1.0485 0.7761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2829.50037953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28232607
PAW double counting = 5871.81660108 -5810.47539241
entropy T*S EENTRO = 0.02496148
eigenvalues EBANDS = -571.35423633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32412321 eV
energy without entropy = -90.34908469 energy(sigma->0) = -90.33244370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1629106E-02 (-0.1132225E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0557489 magnetization
Broyden mixing:
rms(total) = 0.21209E-01 rms(broyden)= 0.21195E-01
rms(prec ) = 0.46571E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4390
2.3884 2.3884 1.0840 1.0840 0.8447 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2834.09487342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41011120
PAW double counting = 5843.93843651 -5782.57997681
entropy T*S EENTRO = 0.02464324
eigenvalues EBANDS = -566.90608947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32575231 eV
energy without entropy = -90.35039555 energy(sigma->0) = -90.33396673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3233482E-02 (-0.3291843E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0582672 magnetization
Broyden mixing:
rms(total) = 0.12582E-01 rms(broyden)= 0.12557E-01
rms(prec ) = 0.28516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
2.5340 2.5340 1.1782 1.1782 0.9972 0.7776 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2836.97830980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46583251
PAW double counting = 5808.23723084 -5746.85424052
entropy T*S EENTRO = 0.02519086
eigenvalues EBANDS = -564.10668611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32898579 eV
energy without entropy = -90.35417665 energy(sigma->0) = -90.33738274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3119695E-02 (-0.1688100E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0596668 magnetization
Broyden mixing:
rms(total) = 0.10960E-01 rms(broyden)= 0.10949E-01
rms(prec ) = 0.20671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
3.0755 2.4069 1.6734 1.1576 1.1576 0.9915 0.7580 0.7580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2838.40256897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48488293
PAW double counting = 5796.66526427 -5735.27193958
entropy T*S EENTRO = 0.02475841
eigenvalues EBANDS = -562.71449897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33210549 eV
energy without entropy = -90.35686389 energy(sigma->0) = -90.34035829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) :-0.3946460E-02 (-0.2721286E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0572302 magnetization
Broyden mixing:
rms(total) = 0.66620E-02 rms(broyden)= 0.66489E-02
rms(prec ) = 0.11939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
4.0298 2.4910 2.0919 1.1221 1.1221 0.9446 0.8605 0.7278 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.38819055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53064764
PAW double counting = 5805.03957350 -5743.64888517
entropy T*S EENTRO = 0.02499037
eigenvalues EBANDS = -560.77618416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33605195 eV
energy without entropy = -90.36104231 energy(sigma->0) = -90.34438207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1563680E-02 (-0.3892317E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0572879 magnetization
Broyden mixing:
rms(total) = 0.49993E-02 rms(broyden)= 0.49977E-02
rms(prec ) = 0.83133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6225
4.4233 2.4292 2.4292 1.1798 1.1798 1.0739 1.0739 0.9565 0.7398 0.7398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.66028411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52129974
PAW double counting = 5800.44085687 -5739.04664912
entropy T*S EENTRO = 0.02487596
eigenvalues EBANDS = -560.49971140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33761563 eV
energy without entropy = -90.36249159 energy(sigma->0) = -90.34590761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.2553917E-02 (-0.1142488E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0585633 magnetization
Broyden mixing:
rms(total) = 0.41959E-02 rms(broyden)= 0.41918E-02
rms(prec ) = 0.61759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
5.6109 2.6902 2.0844 1.8240 1.1046 1.1046 0.9683 0.9683 0.9406 0.7357
0.7357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.85456920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51496956
PAW double counting = 5798.66475549 -5737.26963767
entropy T*S EENTRO = 0.02492039
eigenvalues EBANDS = -560.30260455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34016954 eV
energy without entropy = -90.36508994 energy(sigma->0) = -90.34847634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8003354E-03 (-0.1687753E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0583779 magnetization
Broyden mixing:
rms(total) = 0.34087E-02 rms(broyden)= 0.34074E-02
rms(prec ) = 0.47412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7001
5.8747 2.8563 2.2549 1.9317 1.1471 1.1471 0.9204 0.9204 0.9809 0.8967
0.7357 0.7357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.81085171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50785289
PAW double counting = 5796.90384264 -5735.50893577
entropy T*S EENTRO = 0.02484959
eigenvalues EBANDS = -560.33972395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34096988 eV
energy without entropy = -90.36581946 energy(sigma->0) = -90.34925307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 702
total energy-change (2. order) :-0.6046694E-03 (-0.1553756E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0583180 magnetization
Broyden mixing:
rms(total) = 0.12538E-02 rms(broyden)= 0.12518E-02
rms(prec ) = 0.19848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
6.2844 2.9641 2.4902 1.6152 1.6152 1.0142 1.0142 1.1578 1.1578 0.9181
0.9181 0.7368 0.7368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.84606505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50683315
PAW double counting = 5798.41588367 -5737.02050956
entropy T*S EENTRO = 0.02487042
eigenvalues EBANDS = -560.30458361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34157455 eV
energy without entropy = -90.36644497 energy(sigma->0) = -90.34986469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.4328734E-03 (-0.8427220E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0579331 magnetization
Broyden mixing:
rms(total) = 0.10130E-02 rms(broyden)= 0.10118E-02
rms(prec ) = 0.13698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
6.8481 3.5051 2.5525 2.1137 1.4694 0.9710 0.9710 1.1116 1.1116 0.9803
0.9426 0.9426 0.7358 0.7358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.89498012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50982366
PAW double counting = 5800.56239746 -5739.16770591
entropy T*S EENTRO = 0.02486452
eigenvalues EBANDS = -560.25840346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34200742 eV
energy without entropy = -90.36687195 energy(sigma->0) = -90.35029560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1358333E-03 (-0.1066949E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0579679 magnetization
Broyden mixing:
rms(total) = 0.92265E-03 rms(broyden)= 0.92257E-03
rms(prec ) = 0.11943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8197
7.1965 3.9498 2.5646 2.2320 1.0532 1.0532 1.3443 1.1796 1.1796 1.1347
1.1347 0.7367 0.7367 0.8997 0.8997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.87418852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50818575
PAW double counting = 5800.17976875 -5738.78482258
entropy T*S EENTRO = 0.02486940
eigenvalues EBANDS = -560.27795249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34214326 eV
energy without entropy = -90.36701265 energy(sigma->0) = -90.35043306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.7732692E-04 (-0.1101363E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0580283 magnetization
Broyden mixing:
rms(total) = 0.48411E-03 rms(broyden)= 0.48393E-03
rms(prec ) = 0.64366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8426
7.4736 4.2752 2.5910 2.4627 1.8019 1.0385 1.0385 1.2152 1.2152 1.0524
1.0524 0.7364 0.7364 0.9681 0.9681 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.86270869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50760800
PAW double counting = 5799.63395586 -5738.23903833
entropy T*S EENTRO = 0.02486729
eigenvalues EBANDS = -560.28890114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34222058 eV
energy without entropy = -90.36708787 energy(sigma->0) = -90.35050968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4177614E-04 (-0.9269869E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0580098 magnetization
Broyden mixing:
rms(total) = 0.23284E-03 rms(broyden)= 0.23248E-03
rms(prec ) = 0.29804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
7.7287 4.4863 2.5754 2.5754 1.6806 1.5540 1.1579 1.1579 0.9973 0.9973
1.1331 1.1331 0.7364 0.7364 0.8917 0.8999 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.85894275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50769098
PAW double counting = 5799.41467082 -5738.01987736
entropy T*S EENTRO = 0.02486498
eigenvalues EBANDS = -560.29266547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34226236 eV
energy without entropy = -90.36712734 energy(sigma->0) = -90.35055069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7115990E-05 (-0.2192813E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0580098 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 868.24684524
-Hartree energ DENC = -2840.85557066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50753042
PAW double counting = 5799.33783534 -5737.94297285
entropy T*S EENTRO = 0.02486409
eigenvalues EBANDS = -560.29595226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34226947 eV
energy without entropy = -90.36713357 energy(sigma->0) = -90.35055751
--------------------------------------------------------------------------------------------------------
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 -79.6786 2 -79.6110 3 -79.5853 4 -79.5769 5 -93.0273
6 -93.0482 7 -92.9337 8 -92.6987 9 -39.6041 10 -39.5457
11 -39.5841 12 -39.5621 13 -39.4632 14 -39.4491 15 -39.6472
16 -39.6373 17 -39.6333 18 -44.0057
E-fermi : -5.6741 XC(G=0): -2.6748 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1957 2.00000
2 -23.9729 2.00000
3 -23.5918 2.00000
4 -23.3035 2.00000
5 -14.1515 2.00000
6 -13.4369 2.00000
7 -12.5218 2.00000
8 -11.5128 2.00000
9 -10.4346 2.00000
10 -9.8487 2.00000
11 -9.4284 2.00000
12 -9.2842 2.00000
13 -8.7864 2.00000
14 -8.5656 2.00000
15 -8.4895 2.00000
16 -8.0454 2.00000
17 -7.8593 2.00000
18 -7.3766 2.00000
19 -7.2146 2.00000
20 -7.0927 2.00000
21 -6.7262 2.00000
22 -6.4140 2.00000
23 -6.1880 2.00169
24 -5.8719 2.04791
25 -5.8224 1.94709
26 -0.0999 0.00000
27 0.1375 0.00000
28 0.4822 0.00000
29 0.6640 0.00000
30 0.9889 0.00000
31 1.1933 0.00000
32 1.3915 0.00000
33 1.5059 0.00000
34 1.6154 0.00000
35 1.7051 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1962 2.00000
2 -23.9734 2.00000
3 -23.5924 2.00000
4 -23.3039 2.00000
5 -14.1517 2.00000
6 -13.4374 2.00000
7 -12.5220 2.00000
8 -11.5137 2.00000
9 -10.4331 2.00000
10 -9.8497 2.00000
11 -9.4279 2.00000
12 -9.2880 2.00000
13 -8.7865 2.00000
14 -8.5627 2.00000
15 -8.4906 2.00000
16 -8.0470 2.00000
17 -7.8603 2.00000
18 -7.3765 2.00000
19 -7.2145 2.00000
20 -7.0939 2.00000
21 -6.7287 2.00000
22 -6.4161 2.00000
23 -6.1884 2.00167
24 -5.8696 2.04519
25 -5.8279 1.96328
26 0.0967 0.00000
27 0.1990 0.00000
28 0.4450 0.00000
29 0.5840 0.00000
30 0.9560 0.00000
31 1.0301 0.00000
32 1.3902 0.00000
33 1.4503 0.00000
34 1.5898 0.00000
35 1.6213 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1963 2.00000
2 -23.9733 2.00000
3 -23.5922 2.00000
4 -23.3042 2.00000
5 -14.1513 2.00000
6 -13.4374 2.00000
7 -12.5234 2.00000
8 -11.5132 2.00000
9 -10.4300 2.00000
10 -9.8512 2.00000
11 -9.4348 2.00000
12 -9.2844 2.00000
13 -8.7851 2.00000
14 -8.5605 2.00000
15 -8.4906 2.00000
16 -8.0474 2.00000
17 -7.8638 2.00000
18 -7.3755 2.00000
19 -7.2178 2.00000
20 -7.0915 2.00000
21 -6.7270 2.00000
22 -6.4140 2.00000
23 -6.1907 2.00159
24 -5.8723 2.04829
25 -5.8200 1.93952
26 -0.0318 0.00000
27 0.2280 0.00000
28 0.5173 0.00000
29 0.6974 0.00000
30 0.8268 0.00000
31 1.0257 0.00000
32 1.1878 0.00000
33 1.5328 0.00000
34 1.6575 0.00000
35 1.7646 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1963 2.00000
2 -23.9734 2.00000
3 -23.5922 2.00000
4 -23.3040 2.00000
5 -14.1517 2.00000
6 -13.4372 2.00000
7 -12.5221 2.00000
8 -11.5134 2.00000
9 -10.4346 2.00000
10 -9.8493 2.00000
11 -9.4287 2.00000
12 -9.2848 2.00000
13 -8.7868 2.00000
14 -8.5659 2.00000
15 -8.4902 2.00000
16 -8.0464 2.00000
17 -7.8599 2.00000
18 -7.3772 2.00000
19 -7.2148 2.00000
20 -7.0937 2.00000
21 -6.7267 2.00000
22 -6.4146 2.00000
23 -6.1891 2.00165
24 -5.8718 2.04780
25 -5.8240 1.95200
26 -0.0520 0.00000
27 0.1652 0.00000
28 0.5822 0.00000
29 0.6861 0.00000
30 0.7310 0.00000
31 1.2152 0.00000
32 1.3623 0.00000
33 1.4654 0.00000
34 1.6314 0.00000
35 1.6770 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1962 2.00000
2 -23.9732 2.00000
3 -23.5923 2.00000
4 -23.3041 2.00000
5 -14.1512 2.00000
6 -13.4375 2.00000
7 -12.5231 2.00000
8 -11.5138 2.00000
9 -10.4281 2.00000
10 -9.8516 2.00000
11 -9.4339 2.00000
12 -9.2877 2.00000
13 -8.7848 2.00000
14 -8.5571 2.00000
15 -8.4911 2.00000
16 -8.0488 2.00000
17 -7.8641 2.00000
18 -7.3744 2.00000
19 -7.2173 2.00000
20 -7.0919 2.00000
21 -6.7286 2.00000
22 -6.4154 2.00000
23 -6.1904 2.00160
24 -5.8691 2.04466
25 -5.8246 1.95365
26 0.1603 0.00000
27 0.2750 0.00000
28 0.5217 0.00000
29 0.6022 0.00000
30 0.8452 0.00000
31 0.9983 0.00000
32 1.2357 0.00000
33 1.3607 0.00000
34 1.4719 0.00000
35 1.6679 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1961 2.00000
2 -23.9733 2.00000
3 -23.5923 2.00000
4 -23.3041 2.00000
5 -14.1513 2.00000
6 -13.4373 2.00000
7 -12.5234 2.00000
8 -11.5133 2.00000
9 -10.4297 2.00000
10 -9.8515 2.00000
11 -9.4346 2.00000
12 -9.2845 2.00000
13 -8.7849 2.00000
14 -8.5603 2.00000
15 -8.4907 2.00000
16 -8.0478 2.00000
17 -7.8637 2.00000
18 -7.3753 2.00000
19 -7.2173 2.00000
20 -7.0918 2.00000
21 -6.7269 2.00000
22 -6.4138 2.00000
23 -6.1914 2.00156
24 -5.8713 2.04719
25 -5.8208 1.94200
26 -0.0141 0.00000
27 0.2918 0.00000
28 0.5251 0.00000
29 0.6998 0.00000
30 0.8629 0.00000
31 0.9534 0.00000
32 1.3042 0.00000
33 1.4132 0.00000
34 1.5617 0.00000
35 1.6244 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1961 2.00000
2 -23.9734 2.00000
3 -23.5924 2.00000
4 -23.3039 2.00000
5 -14.1517 2.00000
6 -13.4373 2.00000
7 -12.5220 2.00000
8 -11.5138 2.00000
9 -10.4328 2.00000
10 -9.8500 2.00000
11 -9.4279 2.00000
12 -9.2881 2.00000
13 -8.7863 2.00000
14 -8.5627 2.00000
15 -8.4906 2.00000
16 -8.0475 2.00000
17 -7.8601 2.00000
18 -7.3762 2.00000
19 -7.2138 2.00000
20 -7.0940 2.00000
21 -6.7284 2.00000
22 -6.4159 2.00000
23 -6.1889 2.00165
24 -5.8684 2.04381
25 -5.8290 1.96652
26 0.0904 0.00000
27 0.2295 0.00000
28 0.5689 0.00000
29 0.6765 0.00000
30 0.8987 0.00000
31 0.9944 0.00000
32 1.2399 0.00000
33 1.3432 0.00000
34 1.5658 0.00000
35 1.6535 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1958 2.00000
2 -23.9729 2.00000
3 -23.5920 2.00000
4 -23.3037 2.00000
5 -14.1511 2.00000
6 -13.4373 2.00000
7 -12.5229 2.00000
8 -11.5133 2.00000
9 -10.4276 2.00000
10 -9.8517 2.00000
11 -9.4336 2.00000
12 -9.2875 2.00000
13 -8.7841 2.00000
14 -8.5567 2.00000
15 -8.4909 2.00000
16 -8.0487 2.00000
17 -7.8636 2.00000
18 -7.3736 2.00000
19 -7.2160 2.00000
20 -7.0915 2.00000
21 -6.7278 2.00000
22 -6.4147 2.00000
23 -6.1906 2.00159
24 -5.8674 2.04261
25 -5.8252 1.95548
26 0.1439 0.00000
27 0.3259 0.00000
28 0.5907 0.00000
29 0.6117 0.00000
30 0.9173 0.00000
31 1.0568 0.00000
32 1.1082 0.00000
33 1.3246 0.00000
34 1.5164 0.00000
35 1.6298 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
13.681 -16.763 -0.026 -0.016 0.004 0.033 0.020 -0.005
-16.763 20.569 0.033 0.021 -0.005 -0.042 -0.026 0.007
-0.026 0.033 -10.247 0.021 -0.055 12.656 -0.027 0.073
-0.016 0.021 0.021 -10.240 0.058 -0.027 12.647 -0.078
0.004 -0.005 -0.055 0.058 -10.344 0.073 -0.078 12.787
0.033 -0.042 12.656 -0.027 0.073 -15.551 0.037 -0.098
0.020 -0.026 -0.027 12.647 -0.078 0.037 -15.539 0.104
-0.005 0.007 0.073 -0.078 12.787 -0.098 0.104 -15.726
total augmentation occupancy for first ion, spin component: 1
3.036 0.587 0.093 0.057 -0.016 0.037 0.023 -0.006
0.587 0.141 0.085 0.052 -0.013 0.016 0.010 -0.003
0.093 0.085 2.285 -0.045 0.113 0.287 -0.028 0.075
0.057 0.052 -0.045 2.287 -0.116 -0.028 0.281 -0.079
-0.016 -0.013 0.113 -0.116 2.490 0.075 -0.079 0.421
0.037 0.016 0.287 -0.028 0.075 0.041 -0.008 0.021
0.023 0.010 -0.028 0.281 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.421 0.021 -0.022 0.080
------------------------ 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 331.39797 957.73606 -420.88917 -61.78779 -144.40154 -517.84733
Hartree 1070.33788 1354.73205 415.79145 -32.05927 -96.41024 -372.77021
E(xc) -204.48531 -203.44884 -204.61585 -0.13677 -0.12038 -0.29661
Local -1991.43571 -2853.02198 -589.85498 83.82145 235.44157 879.50629
n-local 15.88855 15.54857 16.43169 -0.37019 -0.10957 0.26930
augment 8.05702 5.99379 8.16875 0.66411 0.23587 0.36045
Kinetic 760.01512 712.25115 764.79453 9.85141 5.31385 10.76657
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6914230 -2.6761424 -2.6405152 -0.0170598 -0.0504506 -0.0115452
in kB -4.3121369 -4.2876546 -4.2305736 -0.0273328 -0.0808309 -0.0184975
external PRESSURE = -4.2767884 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.153E+03 0.589E+02 0.483E+02 -.163E+03 -.656E+02 -.166E+01 0.107E+02 0.660E+01 -.406E-03 -.955E-03 0.154E-03
-.471E+02 -.676E+02 0.564E+02 0.343E+02 0.676E+02 -.546E+02 0.127E+02 0.213E+00 -.180E+01 -.157E-04 0.812E-04 0.107E-03
0.656E+02 0.806E+02 -.156E+03 -.661E+02 -.878E+02 0.171E+03 0.459E+00 0.737E+01 -.147E+02 -.317E-03 0.438E-04 0.589E-03
0.796E+02 -.106E+03 0.985E+02 -.643E+02 0.839E+02 -.125E+03 -.153E+02 0.221E+02 0.266E+02 0.239E-03 -.425E-03 0.821E-03
0.791E+02 0.155E+03 0.677E+01 -.815E+02 -.158E+03 -.725E+01 0.221E+01 0.273E+01 0.472E+00 0.246E-03 0.136E-03 0.232E-03
-.152E+03 0.703E+02 0.410E+02 0.156E+03 -.714E+02 -.415E+02 -.376E+01 0.111E+01 0.432E+00 -.199E-03 -.109E-02 0.219E-03
0.576E+02 -.743E+02 -.154E+03 -.584E+02 0.766E+02 0.156E+03 0.683E+00 -.244E+01 -.238E+01 0.182E-04 -.349E-03 0.243E-03
-.460E+02 -.141E+03 0.455E+02 0.466E+02 0.144E+03 -.463E+02 -.668E+00 -.356E+01 0.866E+00 -.610E-05 0.996E-03 -.256E-04
0.175E+01 0.449E+02 -.251E+02 -.135E+01 -.475E+02 0.269E+02 -.371E+00 0.264E+01 -.175E+01 0.101E-04 -.906E-04 0.628E-04
0.381E+02 0.218E+02 0.322E+02 -.403E+02 -.222E+02 -.345E+02 0.226E+01 0.316E+00 0.220E+01 -.916E-05 -.290E-04 -.184E-05
-.263E+02 0.222E+02 0.419E+02 0.274E+02 -.234E+02 -.447E+02 -.106E+01 0.117E+01 0.277E+01 0.599E-04 -.187E-03 -.102E-03
-.416E+02 0.112E+02 -.275E+02 0.438E+02 -.115E+02 0.298E+02 -.217E+01 0.264E+00 -.228E+01 0.111E-03 -.856E-04 0.102E-03
0.397E+02 -.626E+01 -.328E+02 -.424E+02 0.626E+01 0.343E+02 0.273E+01 0.153E-01 -.151E+01 0.321E-04 -.394E-04 -.816E-06
-.211E+02 -.254E+02 -.404E+02 0.234E+02 0.267E+02 0.422E+02 -.224E+01 -.132E+01 -.179E+01 -.448E-04 0.239E-04 -.922E-05
0.169E+02 -.338E+02 0.458E+00 -.195E+02 0.353E+02 0.391E+00 0.258E+01 -.155E+01 -.855E+00 -.522E-04 0.197E-03 0.504E-04
-.116E+02 -.175E+02 0.405E+02 0.122E+02 0.180E+02 -.436E+02 -.564E+00 -.429E+00 0.303E+01 0.223E-04 0.168E-03 -.102E-03
-.320E+02 -.243E+02 -.141E+02 0.344E+02 0.253E+02 0.157E+02 -.241E+01 -.101E+01 -.162E+01 -.119E-04 0.104E-03 0.192E-04
0.493E+02 -.934E+02 0.123E+02 -.529E+02 0.101E+03 -.131E+02 0.356E+01 -.752E+01 0.734E+00 0.231E-05 0.105E-03 0.102E-03
-----------------------------------------------------------------------------------------------
0.302E+01 -.309E+02 -.150E+02 0.497E-13 0.995E-13 -.117E-12 -.302E+01 0.309E+02 0.150E+02 -.321E-03 -.139E-02 0.246E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67318 2.62325 4.91759 0.080162 -0.027878 -0.047611
5.61011 5.05600 4.30121 -0.031910 0.142589 0.002984
2.81309 3.48749 6.70406 -0.001999 0.178042 0.120400
2.26021 5.77923 5.51860 -0.014563 -0.022466 -0.041991
3.26533 2.30106 5.67630 -0.173554 -0.004406 -0.003323
5.99243 3.48186 4.48443 0.080527 0.012715 0.001382
2.37410 5.04165 6.99269 -0.033832 -0.178912 0.109109
5.85112 6.65992 4.01947 0.006998 -0.108313 0.051106
3.43821 1.06839 6.48575 0.028658 -0.051435 0.007816
2.20827 2.14054 4.64450 -0.022635 -0.057520 -0.068371
6.48915 2.93738 3.19422 -0.004244 -0.027009 -0.036557
7.01496 3.35728 5.55772 0.047209 -0.015151 0.036799
1.06482 5.04507 7.71424 0.040651 0.011749 -0.057216
3.42708 5.66895 7.83624 0.042473 0.030523 0.012203
4.62970 7.41076 4.42343 0.013976 0.002256 -0.005827
6.12141 6.86778 2.56989 0.000290 0.036067 -0.061607
7.02500 7.14804 4.80601 -0.017310 -0.004851 0.005247
1.84268 6.65051 5.46423 -0.040896 0.084002 -0.024543
-----------------------------------------------------------------------------------
total drift: -0.002149 -0.001509 -0.007259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3422694749 eV
energy without entropy= -90.3671335657 energy(sigma->0) = -90.35055751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.989 0.004 4.225
2 1.230 2.985 0.004 4.219
3 1.233 2.983 0.005 4.221
4 1.244 2.951 0.010 4.205
5 0.670 0.962 0.317 1.950
6 0.668 0.962 0.318 1.949
7 0.673 0.961 0.302 1.936
8 0.686 0.977 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 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 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
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): 161.326
User time (sec): 160.506
System time (sec): 0.820
Elapsed time (sec): 161.454
Maximum memory used (kb): 896144.
Average memory used (kb): N/A
Minor page faults: 132605
Major page faults: 0
Voluntary context switches: 2914