./iterations/neb0_image05_iter138_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:55:13
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 0.230 0.485- 5 1.64 6 1.66
2 0.537 0.487 0.451- 6 1.62 8 1.67
3 0.314 0.361 0.659- 7 1.63 5 1.64
4 0.294 0.588 0.526- 18 0.98 7 1.66
5 0.331 0.225 0.569- 10 1.48 9 1.48 3 1.64 1 1.64
6 0.595 0.335 0.452- 12 1.48 11 1.50 2 1.62 1 1.66
7 0.275 0.518 0.675- 13 1.50 14 1.50 3 1.63 4 1.66
8 0.522 0.652 0.431- 16 1.48 17 1.51 15 1.56 2 1.67
9 0.331 0.108 0.662- 5 1.48
10 0.219 0.216 0.473- 5 1.48
11 0.651 0.289 0.322- 6 1.50
12 0.699 0.326 0.558- 6 1.48
13 0.130 0.531 0.711- 7 1.50
14 0.368 0.585 0.773- 7 1.50
15 0.430 0.772 0.470- 8 1.56
16 0.520 0.665 0.283- 8 1.48
17 0.640 0.700 0.512- 8 1.51
18 0.283 0.685 0.521- 4 0.98
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)
0.471460040 0.229600030 0.484644060
0.537206400 0.487094990 0.451256450
0.314465120 0.360576180 0.658959580
0.294211960 0.588152790 0.526015410
0.330926960 0.224517420 0.569225890
0.594754830 0.335320990 0.452463980
0.274872950 0.517575440 0.675331830
0.521888830 0.652368290 0.430559800
0.331304380 0.108362050 0.661597280
0.218955910 0.216039610 0.472882880
0.651297540 0.288741380 0.321570870
0.698524840 0.325825820 0.557657720
0.129964640 0.531474430 0.710647510
0.367850310 0.584521690 0.772695230
0.430122700 0.771709870 0.469863440
0.519684120 0.665322300 0.283260160
0.639837510 0.700137540 0.511673650
0.282757000 0.685177080 0.520752290
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)
0.47146004 0.22960003 0.48464406
0.53720640 0.48709499 0.45125645
0.31446512 0.36057618 0.65895958
0.29421196 0.58815279 0.52601541
0.33092696 0.22451742 0.56922589
0.59475483 0.33532099 0.45246398
0.27487295 0.51757544 0.67533183
0.52188883 0.65236829 0.43055980
0.33130438 0.10836205 0.66159728
0.21895591 0.21603961 0.47288288
0.65129754 0.28874138 0.32157087
0.69852484 0.32582582 0.55765772
0.12996464 0.53147443 0.71064751
0.36785031 0.58452169 0.77269523
0.43012270 0.77170987 0.46986344
0.51968412 0.66532230 0.28326016
0.63983751 0.70013754 0.51167365
0.28275700 0.68517708 0.52075229
position of ions in cartesian coordinates (Angst):
4.71460040 2.29600030 4.84644060
5.37206400 4.87094990 4.51256450
3.14465120 3.60576180 6.58959580
2.94211960 5.88152790 5.26015410
3.30926960 2.24517420 5.69225890
5.94754830 3.35320990 4.52463980
2.74872950 5.17575440 6.75331830
5.21888830 6.52368290 4.30559800
3.31304380 1.08362050 6.61597280
2.18955910 2.16039610 4.72882880
6.51297540 2.88741380 3.21570870
6.98524840 3.25825820 5.57657720
1.29964640 5.31474430 7.10647510
3.67850310 5.84521690 7.72695230
4.30122700 7.71709870 4.69863440
5.19684120 6.65322300 2.83260160
6.39837510 7.00137540 5.11673650
2.82757000 6.85177080 5.20752290
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3681566E+03 (-0.1433901E+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 = 1091.86693774
-Hartree energ DENC = -2885.59738222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25637322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01853726
eigenvalues EBANDS = -271.07560128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.15660819 eV
energy without entropy = 368.17514545 energy(sigma->0) = 368.16278727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3652440E+03 (-0.3522436E+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 = 1091.86693774
-Hartree energ DENC = -2885.59738222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25637322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00769205
eigenvalues EBANDS = -636.34578850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.91265028 eV
energy without entropy = 2.90495823 energy(sigma->0) = 2.91008627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9734719E+02 (-0.9696565E+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 = 1091.86693774
-Hartree energ DENC = -2885.59738222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25637322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01228640
eigenvalues EBANDS = -733.69757599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.43454286 eV
energy without entropy = -94.44682926 energy(sigma->0) = -94.43863833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4773277E+01 (-0.4760162E+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 = 1091.86693774
-Hartree energ DENC = -2885.59738222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25637322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01172419
eigenvalues EBANDS = -738.47029121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.20782030 eV
energy without entropy = -99.21954448 energy(sigma->0) = -99.21172836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1002569E+00 (-0.1002146E+00)
number of electron 50.0000028 magnetization
augmentation part 2.6749062 magnetization
Broyden mixing:
rms(total) = 0.22129E+01 rms(broyden)= 0.22118E+01
rms(prec ) = 0.27205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -2885.59738222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.25637322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01170886
eigenvalues EBANDS = -738.57053282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.30807723 eV
energy without entropy = -99.31978609 energy(sigma->0) = -99.31198018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8527428E+01 (-0.2987089E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1210297 magnetization
Broyden mixing:
rms(total) = 0.11505E+01 rms(broyden)= 0.11502E+01
rms(prec ) = 0.12867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1803
1.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -2987.06570749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87258684
PAW double counting = 3085.90488512 -3024.28430054
entropy T*S EENTRO = 0.02577213
eigenvalues EBANDS = -633.73597385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78064886 eV
energy without entropy = -90.80642099 energy(sigma->0) = -90.78923957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8385814E+00 (-0.1783913E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0297217 magnetization
Broyden mixing:
rms(total) = 0.47527E+00 rms(broyden)= 0.47519E+00
rms(prec ) = 0.58302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.1408 1.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3013.56992637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95340229
PAW double counting = 4687.21733329 -4625.71608376
entropy T*S EENTRO = 0.02458977
eigenvalues EBANDS = -608.35347163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94206749 eV
energy without entropy = -89.96665726 energy(sigma->0) = -89.95026408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3783945E+00 (-0.5508490E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0530258 magnetization
Broyden mixing:
rms(total) = 0.17165E+00 rms(broyden)= 0.17164E+00
rms(prec ) = 0.23654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
2.1741 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3028.15185636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13211723
PAW double counting = 5350.73122191 -5289.22588638
entropy T*S EENTRO = 0.02466305
eigenvalues EBANDS = -594.57602138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56367301 eV
energy without entropy = -89.58833606 energy(sigma->0) = -89.57189403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9112923E-01 (-0.1401939E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0549952 magnetization
Broyden mixing:
rms(total) = 0.50758E-01 rms(broyden)= 0.50698E-01
rms(prec ) = 0.97871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
2.2721 1.1243 1.1243 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3044.05641968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12193050
PAW double counting = 5653.52773886 -5592.07453578
entropy T*S EENTRO = 0.02448880
eigenvalues EBANDS = -579.51783540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47254378 eV
energy without entropy = -89.49703258 energy(sigma->0) = -89.48070671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9143345E-02 (-0.2045208E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0503672 magnetization
Broyden mixing:
rms(total) = 0.31227E-01 rms(broyden)= 0.31203E-01
rms(prec ) = 0.67633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4027
2.2912 1.8798 1.0635 1.0635 0.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3049.13198074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33745184
PAW double counting = 5677.50508243 -5616.06040601
entropy T*S EENTRO = 0.02410194
eigenvalues EBANDS = -574.63973882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46340043 eV
energy without entropy = -89.48750238 energy(sigma->0) = -89.47143442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.4576456E-03 (-0.1061859E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0475921 magnetization
Broyden mixing:
rms(total) = 0.17838E-01 rms(broyden)= 0.17835E-01
rms(prec ) = 0.41442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.4772 2.4772 1.1592 1.1592 0.9669 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3054.52297057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49501058
PAW double counting = 5661.72125099 -5600.26208029
entropy T*S EENTRO = 0.02403440
eigenvalues EBANDS = -569.42027684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46294279 eV
energy without entropy = -89.48697719 energy(sigma->0) = -89.47095425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3903409E-02 (-0.4571355E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0503458 magnetization
Broyden mixing:
rms(total) = 0.11252E-01 rms(broyden)= 0.11247E-01
rms(prec ) = 0.24501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4611
2.6227 2.5232 1.1487 1.1487 1.0703 0.9956 0.7184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3057.21691336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51593583
PAW double counting = 5624.70528028 -5563.21896693
entropy T*S EENTRO = 0.02392442
eigenvalues EBANDS = -566.77819537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46684620 eV
energy without entropy = -89.49077062 energy(sigma->0) = -89.47482100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.2767645E-02 (-0.9583536E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0494104 magnetization
Broyden mixing:
rms(total) = 0.70919E-02 rms(broyden)= 0.70909E-02
rms(prec ) = 0.16425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5924
3.3832 2.4937 1.8486 1.1388 1.1388 1.0775 0.9359 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3058.88693289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55991565
PAW double counting = 5628.53298206 -5567.04573914
entropy T*S EENTRO = 0.02397861
eigenvalues EBANDS = -565.15590705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46961384 eV
energy without entropy = -89.49359245 energy(sigma->0) = -89.47760671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3976054E-02 (-0.1447108E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0487493 magnetization
Broyden mixing:
rms(total) = 0.47462E-02 rms(broyden)= 0.47425E-02
rms(prec ) = 0.92009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
4.0739 2.5314 2.1432 1.0955 1.0955 0.7248 0.9047 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.41969708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57760147
PAW double counting = 5626.80738823 -5565.31626909
entropy T*S EENTRO = 0.02404210
eigenvalues EBANDS = -563.64874446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47358990 eV
energy without entropy = -89.49763199 energy(sigma->0) = -89.48160393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1772840E-02 (-0.2056247E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0488197 magnetization
Broyden mixing:
rms(total) = 0.29188E-02 rms(broyden)= 0.29184E-02
rms(prec ) = 0.59216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
4.9533 2.5601 2.3310 1.1844 1.1844 1.1765 1.1765 0.7292 1.0002 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.69382281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57438362
PAW double counting = 5625.57794794 -5564.08602397
entropy T*S EENTRO = 0.02399798
eigenvalues EBANDS = -563.37393443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47536274 eV
energy without entropy = -89.49936071 energy(sigma->0) = -89.48336206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 791
total energy-change (2. order) :-0.2420949E-02 (-0.5738009E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0489392 magnetization
Broyden mixing:
rms(total) = 0.31989E-02 rms(broyden)= 0.31964E-02
rms(prec ) = 0.47539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
6.0684 2.7847 2.1412 1.9517 1.1287 1.1287 0.7278 0.9297 0.9297 1.0637
1.0637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.93842449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57168422
PAW double counting = 5625.78233517 -5564.29113677
entropy T*S EENTRO = 0.02397023
eigenvalues EBANDS = -563.12830099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47778368 eV
energy without entropy = -89.50175391 energy(sigma->0) = -89.48577376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.8168026E-03 (-0.1475979E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0490002 magnetization
Broyden mixing:
rms(total) = 0.13747E-02 rms(broyden)= 0.13738E-02
rms(prec ) = 0.22735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
6.2210 2.7963 2.3047 1.8979 1.0907 1.0907 1.1406 1.1406 0.7280 0.9358
0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.90453138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56580359
PAW double counting = 5625.92376032 -5564.43241268
entropy T*S EENTRO = 0.02399970
eigenvalues EBANDS = -563.15730898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47860049 eV
energy without entropy = -89.50260019 energy(sigma->0) = -89.48660039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.5343708E-03 (-0.9256764E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0489593 magnetization
Broyden mixing:
rms(total) = 0.10813E-02 rms(broyden)= 0.10802E-02
rms(prec ) = 0.16610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8714
7.0217 3.4112 2.5703 2.0725 1.4713 0.9879 0.9879 1.1240 1.1240 0.7273
0.9509 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.93673547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56648756
PAW double counting = 5627.81609248 -5566.32474273
entropy T*S EENTRO = 0.02399690
eigenvalues EBANDS = -563.12632253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47913486 eV
energy without entropy = -89.50313175 energy(sigma->0) = -89.48713382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.3462683E-03 (-0.3251790E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0489541 magnetization
Broyden mixing:
rms(total) = 0.83191E-03 rms(broyden)= 0.83161E-03
rms(prec ) = 0.11335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8572
7.3154 3.7167 2.5740 2.1992 1.3918 1.0312 1.0312 1.1068 1.1068 0.7280
0.9198 0.9198 0.9800 0.9800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.92720674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56566222
PAW double counting = 5628.18494021 -5566.69367927
entropy T*S EENTRO = 0.02399278
eigenvalues EBANDS = -563.13527927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47948113 eV
energy without entropy = -89.50347391 energy(sigma->0) = -89.48747872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7853787E-04 (-0.1529009E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0489735 magnetization
Broyden mixing:
rms(total) = 0.34597E-03 rms(broyden)= 0.34528E-03
rms(prec ) = 0.51948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
7.4959 4.0913 2.5085 2.4271 1.5761 1.5761 1.0338 1.0338 1.1489 1.1489
1.0103 1.0103 0.7275 0.9603 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.91387133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56490315
PAW double counting = 5627.64689371 -5566.15556647
entropy T*S EENTRO = 0.02398958
eigenvalues EBANDS = -563.14799724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47955966 eV
energy without entropy = -89.50354924 energy(sigma->0) = -89.48755619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.8424983E-04 (-0.1494069E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0489910 magnetization
Broyden mixing:
rms(total) = 0.40343E-03 rms(broyden)= 0.40319E-03
rms(prec ) = 0.52348E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
7.7161 4.6105 2.7688 2.4948 1.9715 1.0196 1.0196 1.0716 1.0716 1.1391
1.1391 1.1702 0.7272 0.9478 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.90740230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56479245
PAW double counting = 5627.31719534 -5565.82593947
entropy T*S EENTRO = 0.02399352
eigenvalues EBANDS = -563.15437239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47964391 eV
energy without entropy = -89.50363744 energy(sigma->0) = -89.48764176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1351405E-04 (-0.2211224E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0489578 magnetization
Broyden mixing:
rms(total) = 0.29094E-03 rms(broyden)= 0.29092E-03
rms(prec ) = 0.37385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9007
7.7896 4.6422 2.7497 2.5451 2.0116 1.2298 1.2298 1.0816 1.0816 1.3337
1.1211 1.1211 0.9581 0.9581 0.7274 0.8479 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.91121771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56516336
PAW double counting = 5627.38158558 -5565.89038655
entropy T*S EENTRO = 0.02399301
eigenvalues EBANDS = -563.15088405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47965743 eV
energy without entropy = -89.50365044 energy(sigma->0) = -89.48765510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.6989462E-05 (-0.2859424E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0489578 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1091.86693774
-Hartree energ DENC = -3060.91016628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56513693
PAW double counting = 5627.37953496 -5565.88831370
entropy T*S EENTRO = 0.02399180
eigenvalues EBANDS = -563.15193706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.47966442 eV
energy without entropy = -89.50365622 energy(sigma->0) = -89.48766168
--------------------------------------------------------------------------------------------------------
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 -79.4743 2 -79.4541 3 -79.8333 4 -80.0732 5 -93.0702
6 -92.9516 7 -93.2907 8 -92.9291 9 -39.6804 10 -39.5959
11 -39.4358 12 -39.4667 13 -39.7574 14 -39.8258 15 -39.3727
16 -39.5612 17 -39.2851 18 -44.1771
E-fermi : -5.5611 XC(G=0): -2.6102 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6082 2.00000
2 -24.0128 2.00000
3 -23.6445 2.00000
4 -23.1799 2.00000
5 -14.1322 2.00000
6 -13.4517 2.00000
7 -12.7233 2.00000
8 -11.5369 2.00000
9 -10.5672 2.00000
10 -10.0204 2.00000
11 -9.5567 2.00000
12 -9.2492 2.00000
13 -9.0158 2.00000
14 -8.6781 2.00000
15 -8.5429 2.00000
16 -8.2193 2.00000
17 -7.8794 2.00000
18 -7.5690 2.00000
19 -7.2054 2.00000
20 -7.1181 2.00000
21 -6.8334 2.00000
22 -6.2310 2.00002
23 -6.1261 2.00048
24 -5.7517 2.03906
25 -5.7105 1.95025
26 -0.2658 -0.00000
27 -0.0397 0.00000
28 0.3418 0.00000
29 0.6186 0.00000
30 1.0134 0.00000
31 1.1952 0.00000
32 1.2498 0.00000
33 1.4990 0.00000
34 1.5363 0.00000
35 1.6361 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6087 2.00000
2 -24.0133 2.00000
3 -23.6450 2.00000
4 -23.1804 2.00000
5 -14.1324 2.00000
6 -13.4520 2.00000
7 -12.7237 2.00000
8 -11.5376 2.00000
9 -10.5662 2.00000
10 -10.0215 2.00000
11 -9.5563 2.00000
12 -9.2521 2.00000
13 -9.0160 2.00000
14 -8.6772 2.00000
15 -8.5437 2.00000
16 -8.2195 2.00000
17 -7.8798 2.00000
18 -7.5695 2.00000
19 -7.2067 2.00000
20 -7.1195 2.00000
21 -6.8339 2.00000
22 -6.2327 2.00002
23 -6.1270 2.00047
24 -5.7553 2.04364
25 -5.7094 1.94691
26 -0.2720 -0.00000
27 0.1136 0.00000
28 0.4269 0.00000
29 0.6677 0.00000
30 0.7838 0.00000
31 1.0357 0.00000
32 1.2062 0.00000
33 1.3338 0.00000
34 1.4946 0.00000
35 1.7374 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6088 2.00000
2 -24.0133 2.00000
3 -23.6450 2.00000
4 -23.1803 2.00000
5 -14.1313 2.00000
6 -13.4517 2.00000
7 -12.7273 2.00000
8 -11.5373 2.00000
9 -10.5586 2.00000
10 -10.0217 2.00000
11 -9.5640 2.00000
12 -9.2557 2.00000
13 -9.0148 2.00000
14 -8.6797 2.00000
15 -8.5408 2.00000
16 -8.2182 2.00000
17 -7.8829 2.00000
18 -7.5688 2.00000
19 -7.2078 2.00000
20 -7.1040 2.00000
21 -6.8317 2.00000
22 -6.2318 2.00002
23 -6.1381 2.00035
24 -5.7406 2.02190
25 -5.7232 1.98531
26 -0.2167 0.00000
27 0.0157 0.00000
28 0.3271 0.00000
29 0.6588 0.00000
30 0.9198 0.00000
31 0.9582 0.00000
32 1.2115 0.00000
33 1.3602 0.00000
34 1.6436 0.00000
35 1.7787 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6087 2.00000
2 -24.0133 2.00000
3 -23.6450 2.00000
4 -23.1804 2.00000
5 -14.1324 2.00000
6 -13.4520 2.00000
7 -12.7236 2.00000
8 -11.5376 2.00000
9 -10.5672 2.00000
10 -10.0212 2.00000
11 -9.5572 2.00000
12 -9.2496 2.00000
13 -9.0167 2.00000
14 -8.6784 2.00000
15 -8.5434 2.00000
16 -8.2196 2.00000
17 -7.8804 2.00000
18 -7.5700 2.00000
19 -7.2056 2.00000
20 -7.1184 2.00000
21 -6.8339 2.00000
22 -6.2325 2.00002
23 -6.1258 2.00048
24 -5.7535 2.04144
25 -5.7111 1.95222
26 -0.2651 -0.00000
27 0.0139 0.00000
28 0.4252 0.00000
29 0.6405 0.00000
30 0.7242 0.00000
31 1.2960 0.00000
32 1.3356 0.00000
33 1.4101 0.00000
34 1.4983 0.00000
35 1.6350 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.6087 2.00000
2 -24.0134 2.00000
3 -23.6449 2.00000
4 -23.1803 2.00000
5 -14.1313 2.00000
6 -13.4518 2.00000
7 -12.7274 2.00000
8 -11.5375 2.00000
9 -10.5573 2.00000
10 -10.0221 2.00000
11 -9.5632 2.00000
12 -9.2583 2.00000
13 -9.0145 2.00000
14 -8.6783 2.00000
15 -8.5411 2.00000
16 -8.2178 2.00000
17 -7.8828 2.00000
18 -7.5686 2.00000
19 -7.2080 2.00000
20 -7.1045 2.00000
21 -6.8317 2.00000
22 -6.2323 2.00002
23 -6.1384 2.00035
24 -5.7429 2.02579
25 -5.7221 1.98247
26 -0.2249 0.00000
27 0.1803 0.00000
28 0.4273 0.00000
29 0.5747 0.00000
30 0.8439 0.00000
31 1.0229 0.00000
32 1.1590 0.00000
33 1.2668 0.00000
34 1.4199 0.00000
35 1.6001 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6087 2.00000
2 -24.0133 2.00000
3 -23.6449 2.00000
4 -23.1804 2.00000
5 -14.1313 2.00000
6 -13.4517 2.00000
7 -12.7273 2.00000
8 -11.5374 2.00000
9 -10.5582 2.00000
10 -10.0218 2.00000
11 -9.5641 2.00000
12 -9.2557 2.00000
13 -9.0152 2.00000
14 -8.6794 2.00000
15 -8.5410 2.00000
16 -8.2180 2.00000
17 -7.8832 2.00000
18 -7.5690 2.00000
19 -7.2071 2.00000
20 -7.1035 2.00000
21 -6.8318 2.00000
22 -6.2324 2.00002
23 -6.1370 2.00036
24 -5.7416 2.02362
25 -5.7232 1.98535
26 -0.2303 0.00000
27 0.0432 0.00000
28 0.4015 0.00000
29 0.7008 0.00000
30 0.8588 0.00000
31 0.9898 0.00000
32 1.3026 0.00000
33 1.3857 0.00000
34 1.4670 0.00000
35 1.6079 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6087 2.00000
2 -24.0132 2.00000
3 -23.6449 2.00000
4 -23.1804 2.00000
5 -14.1325 2.00000
6 -13.4520 2.00000
7 -12.7238 2.00000
8 -11.5375 2.00000
9 -10.5658 2.00000
10 -10.0216 2.00000
11 -9.5565 2.00000
12 -9.2522 2.00000
13 -9.0164 2.00000
14 -8.6768 2.00000
15 -8.5438 2.00000
16 -8.2191 2.00000
17 -7.8802 2.00000
18 -7.5696 2.00000
19 -7.2059 2.00000
20 -7.1191 2.00000
21 -6.8341 2.00000
22 -6.2330 2.00002
23 -6.1261 2.00048
24 -5.7563 2.04491
25 -5.7092 1.94626
26 -0.2849 -0.00000
27 0.1341 0.00000
28 0.5553 0.00000
29 0.6698 0.00000
30 0.8434 0.00000
31 0.9667 0.00000
32 1.2552 0.00000
33 1.3134 0.00000
34 1.4274 0.00000
35 1.5414 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.6082 2.00000
2 -24.0129 2.00000
3 -23.6445 2.00000
4 -23.1800 2.00000
5 -14.1311 2.00000
6 -13.4516 2.00000
7 -12.7271 2.00000
8 -11.5370 2.00000
9 -10.5567 2.00000
10 -10.0219 2.00000
11 -9.5631 2.00000
12 -9.2580 2.00000
13 -9.0145 2.00000
14 -8.6775 2.00000
15 -8.5408 2.00000
16 -8.2172 2.00000
17 -7.8828 2.00000
18 -7.5681 2.00000
19 -7.2068 2.00000
20 -7.1037 2.00000
21 -6.8311 2.00000
22 -6.2325 2.00002
23 -6.1368 2.00036
24 -5.7435 2.02684
25 -5.7213 1.98052
26 -0.2455 -0.00000
27 0.1904 0.00000
28 0.4618 0.00000
29 0.6287 0.00000
30 0.9503 0.00000
31 1.0962 0.00000
32 1.1383 0.00000
33 1.3286 0.00000
34 1.4252 0.00000
35 1.5419 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
13.644 -16.716 -0.045 -0.027 0.010 0.057 0.034 -0.013
-16.716 20.508 0.057 0.034 -0.013 -0.072 -0.043 0.017
-0.045 0.057 -10.217 0.011 -0.046 12.615 -0.015 0.062
-0.027 0.034 0.011 -10.204 0.055 -0.015 12.598 -0.073
0.010 -0.013 -0.046 0.055 -10.296 0.062 -0.073 12.721
0.057 -0.072 12.615 -0.015 0.062 -15.494 0.020 -0.083
0.034 -0.043 -0.015 12.598 -0.073 0.020 -15.471 0.098
-0.013 0.017 0.062 -0.073 12.721 -0.083 0.098 -15.637
total augmentation occupancy for first ion, spin component: 1
3.001 0.568 0.159 0.090 -0.039 0.064 0.036 -0.015
0.568 0.139 0.148 0.086 -0.033 0.030 0.017 -0.007
0.159 0.148 2.284 -0.029 0.084 0.294 -0.017 0.063
0.090 0.086 -0.029 2.276 -0.104 -0.017 0.279 -0.074
-0.039 -0.033 0.084 -0.104 2.443 0.062 -0.074 0.403
0.064 0.030 0.294 -0.017 0.062 0.043 -0.005 0.018
0.036 0.017 -0.017 0.279 -0.074 -0.005 0.040 -0.021
-0.015 -0.007 0.063 -0.074 0.403 0.018 -0.021 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 200.45566 1320.69838 -429.28921 -87.61185 -99.70479 -591.20119
Hartree 958.66237 1666.31827 435.92619 -51.67964 -74.09671 -420.37460
E(xc) -204.23174 -203.16864 -204.58387 -0.00003 -0.10099 -0.47836
Local -1752.03971 -3522.70182 -602.36990 134.17880 170.46767 997.73492
n-local 13.88780 16.40233 15.50310 -2.08255 1.10110 2.33895
augment 8.32865 5.52454 8.24531 0.60685 -0.03966 0.28710
Kinetic 765.05184 704.91695 767.04862 7.56254 1.14430 10.74897
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3520650 -4.4769304 -1.9866962 0.9741232 -1.2290763 -0.9442231
in kB -3.7684253 -7.1728365 -3.1830396 1.5607181 -1.9691983 -1.5128128
external PRESSURE = -4.7081004 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
-----------------------------------------------------------------------------------------------
-.542E+02 0.198E+03 0.788E+02 0.585E+02 -.217E+03 -.897E+02 -.413E+01 0.185E+02 0.110E+02 0.111E-03 -.105E-02 -.590E-03
-.103E+03 -.559E+02 0.684E+02 0.955E+02 0.567E+02 -.655E+02 0.709E+01 -.197E+00 -.284E+01 0.130E-04 0.150E-03 -.182E-03
0.719E+02 0.705E+02 -.179E+03 -.669E+02 -.760E+02 0.193E+03 -.506E+01 0.568E+01 -.138E+02 -.437E-04 -.172E-03 -.154E-03
0.128E+03 -.100E+03 0.864E+02 -.122E+03 0.761E+02 -.112E+03 -.635E+01 0.244E+02 0.249E+02 0.688E-04 -.107E-02 -.774E-03
0.107E+03 0.155E+03 -.133E+02 -.109E+03 -.157E+03 0.124E+02 0.241E+01 0.227E+01 0.704E+00 0.535E-03 -.375E-03 -.524E-03
-.174E+03 0.638E+02 0.528E+02 0.177E+03 -.648E+02 -.528E+02 -.380E+01 0.582E+00 -.213E+00 -.125E-03 -.124E-02 -.228E-04
0.873E+02 -.813E+02 -.160E+03 -.887E+02 0.832E+02 0.161E+03 0.127E+01 -.197E+01 -.134E+01 -.375E-05 0.633E-03 -.771E-03
-.479E+02 -.147E+03 0.545E+02 0.538E+02 0.153E+03 -.582E+02 -.536E+01 -.566E+01 0.398E+01 -.220E-03 0.995E-03 -.645E-04
0.868E+01 0.418E+02 -.299E+02 -.861E+01 -.443E+02 0.320E+02 -.650E-02 0.251E+01 -.199E+01 0.206E-04 -.100E-03 -.570E-05
0.436E+02 0.197E+02 0.289E+02 -.462E+02 -.200E+02 -.311E+02 0.242E+01 0.177E+00 0.211E+01 0.267E-05 -.283E-04 -.646E-04
-.301E+02 0.181E+02 0.428E+02 0.312E+02 -.189E+02 -.454E+02 -.117E+01 0.102E+01 0.269E+01 0.248E-04 -.110E-03 -.534E-04
-.461E+02 0.102E+02 -.265E+02 0.484E+02 -.104E+02 0.289E+02 -.224E+01 0.198E+00 -.226E+01 0.597E-04 -.652E-04 0.964E-05
0.475E+02 -.105E+02 -.241E+02 -.504E+02 0.108E+02 0.250E+02 0.303E+01 -.281E+00 -.683E+00 -.655E-04 0.103E-04 0.230E-04
-.160E+02 -.257E+02 -.459E+02 0.177E+02 0.269E+02 0.479E+02 -.193E+01 -.138E+01 -.200E+01 0.347E-04 0.930E-04 0.567E-04
0.451E+01 -.430E+02 0.290E+01 -.574E+01 0.445E+02 -.236E+01 0.128E+01 -.218E+01 -.577E+00 0.420E-04 0.545E-04 -.190E-04
-.590E+01 -.188E+02 0.473E+02 0.603E+01 0.192E+02 -.507E+02 0.913E-01 -.259E+00 0.316E+01 0.187E-04 0.126E-03 -.368E-04
-.379E+02 -.275E+02 -.157E+02 0.402E+02 0.285E+02 0.169E+02 -.227E+01 -.942E+00 -.166E+01 -.514E-04 0.108E-03 -.355E-04
0.304E+02 -.101E+03 0.945E+01 -.313E+02 0.109E+03 -.101E+02 0.859E+00 -.801E+01 0.698E+00 0.127E-03 -.701E-03 -.147E-04
-----------------------------------------------------------------------------------------------
0.139E+02 -.344E+02 -.219E+02 0.675E-13 0.171E-12 -.888E-14 -.139E+02 0.345E+02 0.219E+02 0.549E-03 -.274E-02 -.322E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71460 2.29600 4.84644 0.107931 0.058104 0.105565
5.37206 4.87095 4.51256 -0.364518 0.561449 -0.011239
3.14465 3.60576 6.58960 -0.066330 0.156806 0.327381
2.94212 5.88153 5.26015 -0.209920 0.199536 -0.190470
3.30927 2.24517 5.69226 0.131474 -0.055356 -0.209917
5.94755 3.35321 4.52464 -0.131810 -0.401792 -0.134908
2.74873 5.17575 6.75332 -0.188801 0.007545 0.156837
5.21889 6.52368 4.30560 0.564282 0.280651 0.269356
3.31304 1.08362 6.61597 0.060094 -0.023875 0.037938
2.18956 2.16040 4.72883 -0.142246 -0.039349 -0.097720
6.51298 2.88741 3.21571 -0.108350 0.267376 0.079038
6.98525 3.25826 5.57658 0.089928 -0.029184 0.160741
1.29965 5.31474 7.10648 0.179234 -0.046308 0.183807
3.67850 5.84522 7.72695 -0.204359 -0.187418 -0.049091
4.30123 7.71710 4.69863 0.055346 -0.673771 -0.037912
5.19684 6.65322 2.83260 0.221834 0.130337 -0.204167
6.39838 7.00138 5.11674 0.079379 -0.017217 -0.402138
2.82757 6.85177 5.20752 -0.073169 -0.187534 0.016898
-----------------------------------------------------------------------------------
total drift: -0.000355 0.011042 -0.007760
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4796644174 eV
energy without entropy= -89.5036562181 energy(sigma->0) = -89.48766168
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.967 0.005 4.210
2 1.230 2.981 0.004 4.216
3 1.232 2.988 0.005 4.225
4 1.250 2.947 0.010 4.206
5 0.673 0.962 0.311 1.946
6 0.669 0.955 0.312 1.935
7 0.674 0.959 0.300 1.933
8 0.673 0.921 0.203 1.797
9 0.153 0.001 0.000 0.153
10 0.154 0.001 0.000 0.154
11 0.151 0.001 0.000 0.151
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.150 0.001 0.000 0.151
15 0.148 0.001 0.000 0.148
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.150
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.15 15.69 1.15 25.99
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.807
User time (sec): 158.903
System time (sec): 0.904
Elapsed time (sec): 159.992
Maximum memory used (kb): 888180.
Average memory used (kb): N/A
Minor page faults: 148865
Major page faults: 0
Voluntary context switches: 2657