./iterations/neb0_image06_iter40_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:20:06
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 0.470 0.225 0.482- 6 1.63 5 1.63
2 0.538 0.469 0.403- 6 1.64 8 1.64
3 0.333 0.364 0.665- 7 1.61 5 1.63
4 0.365 0.595 0.556- 7 1.65 8 1.72
5 0.332 0.230 0.571- 9 1.47 10 1.47 1 1.63 3 1.63
6 0.595 0.320 0.441- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.294 0.519 0.684- 14 1.49 13 1.50 3 1.61 4 1.65
8 0.496 0.622 0.447- 17 1.49 16 1.51 2 1.64 4 1.72
9 0.329 0.114 0.659- 5 1.47
10 0.216 0.235 0.480- 5 1.47
11 0.662 0.253 0.328- 6 1.48
12 0.691 0.333 0.552- 6 1.48
13 0.144 0.529 0.693- 7 1.50
14 0.343 0.565 0.816- 7 1.49
15 0.358 0.788 0.424- 18 0.75
16 0.513 0.682 0.310- 8 1.51
17 0.596 0.685 0.538- 8 1.49
18 0.334 0.743 0.480- 15 0.75
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)
0.469559150 0.225193140 0.482296020
0.538122240 0.469233500 0.403198100
0.333161940 0.363621680 0.665370650
0.365475460 0.595206060 0.556467240
0.332256610 0.230352380 0.570780400
0.594855240 0.320375710 0.440632340
0.293570610 0.518542760 0.683703070
0.496400610 0.621574480 0.447445120
0.329396800 0.113529450 0.659293860
0.215982510 0.235059410 0.480338350
0.661801920 0.252641840 0.327917170
0.691028700 0.332917920 0.551977280
0.144305670 0.529446600 0.692732890
0.343027540 0.565309050 0.816232820
0.358275910 0.788244990 0.424326070
0.513107880 0.682395590 0.310147910
0.596169140 0.685479840 0.538452650
0.333588190 0.743393570 0.479746050
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)
0.46955915 0.22519314 0.48229602
0.53812224 0.46923350 0.40319810
0.33316194 0.36362168 0.66537065
0.36547546 0.59520606 0.55646724
0.33225661 0.23035238 0.57078040
0.59485524 0.32037571 0.44063234
0.29357061 0.51854276 0.68370307
0.49640061 0.62157448 0.44744512
0.32939680 0.11352945 0.65929386
0.21598251 0.23505941 0.48033835
0.66180192 0.25264184 0.32791717
0.69102870 0.33291792 0.55197728
0.14430567 0.52944660 0.69273289
0.34302754 0.56530905 0.81623282
0.35827591 0.78824499 0.42432607
0.51310788 0.68239559 0.31014791
0.59616914 0.68547984 0.53845265
0.33358819 0.74339357 0.47974605
position of ions in cartesian coordinates (Angst):
4.69559150 2.25193140 4.82296020
5.38122240 4.69233500 4.03198100
3.33161940 3.63621680 6.65370650
3.65475460 5.95206060 5.56467240
3.32256610 2.30352380 5.70780400
5.94855240 3.20375710 4.40632340
2.93570610 5.18542760 6.83703070
4.96400610 6.21574480 4.47445120
3.29396800 1.13529450 6.59293860
2.15982510 2.35059410 4.80338350
6.61801920 2.52641840 3.27917170
6.91028700 3.32917920 5.51977280
1.44305670 5.29446600 6.92732890
3.43027540 5.65309050 8.16232820
3.58275910 7.88244990 4.24326070
5.13107880 6.82395590 3.10147910
5.96169140 6.85479840 5.38452650
3.33588190 7.43393570 4.79746050
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3770777E+03 (-0.1432775E+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 = 1169.53943357
-Hartree energ DENC = -2956.51663159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75537670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00429842
eigenvalues EBANDS = -269.42095861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.07773964 eV
energy without entropy = 377.08203806 energy(sigma->0) = 377.07917244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3723730E+03 (-0.3591488E+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 = 1169.53943357
-Hartree energ DENC = -2956.51663159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75537670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00598822
eigenvalues EBANDS = -641.80419961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.70478528 eV
energy without entropy = 4.69879706 energy(sigma->0) = 4.70278921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1003364E+03 (-0.1000020E+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 = 1169.53943357
-Hartree energ DENC = -2956.51663159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75537670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01631709
eigenvalues EBANDS = -742.15089980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63158604 eV
energy without entropy = -95.64790313 energy(sigma->0) = -95.63702507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4422763E+01 (-0.4411082E+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 = 1169.53943357
-Hartree energ DENC = -2956.51663159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75537670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01874316
eigenvalues EBANDS = -746.57608851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05434869 eV
energy without entropy = -100.07309185 energy(sigma->0) = -100.06059641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8520253E-01 (-0.8517630E-01)
number of electron 49.9999888 magnetization
augmentation part 2.7132684 magnetization
Broyden mixing:
rms(total) = 0.22886E+01 rms(broyden)= 0.22878E+01
rms(prec ) = 0.27936E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -2956.51663159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.75537670
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01841771
eigenvalues EBANDS = -746.66096559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13955122 eV
energy without entropy = -100.15796892 energy(sigma->0) = -100.14569045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8781040E+01 (-0.3066649E+01)
number of electron 49.9999905 magnetization
augmentation part 2.1483291 magnetization
Broyden mixing:
rms(total) = 0.11901E+01 rms(broyden)= 0.11897E+01
rms(prec ) = 0.13244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
1.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3059.98960669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.51285256
PAW double counting = 3170.71179105 -3109.11815286
entropy T*S EENTRO = 0.02302370
eigenvalues EBANDS = -639.67300357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35851104 eV
energy without entropy = -91.38153474 energy(sigma->0) = -91.36618561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8917884E+00 (-0.1737941E+00)
number of electron 49.9999907 magnetization
augmentation part 2.0571481 magnetization
Broyden mixing:
rms(total) = 0.48225E+00 rms(broyden)= 0.48217E+00
rms(prec ) = 0.58791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.1116 1.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3088.06658899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.70560425
PAW double counting = 4910.60598585 -4849.15529588
entropy T*S EENTRO = 0.02959427
eigenvalues EBANDS = -612.76060687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46672261 eV
energy without entropy = -90.49631689 energy(sigma->0) = -90.47658737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3884335E+00 (-0.5448033E-01)
number of electron 49.9999906 magnetization
augmentation part 2.0759761 magnetization
Broyden mixing:
rms(total) = 0.16688E+00 rms(broyden)= 0.16686E+00
rms(prec ) = 0.22899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.1593 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3104.50765300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98556554
PAW double counting = 5680.28042731 -5618.84066437
entropy T*S EENTRO = 0.02891931
eigenvalues EBANDS = -597.19946866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07828910 eV
energy without entropy = -90.10720841 energy(sigma->0) = -90.08792887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9099631E-01 (-0.1281845E-01)
number of electron 49.9999906 magnetization
augmentation part 2.0779543 magnetization
Broyden mixing:
rms(total) = 0.45754E-01 rms(broyden)= 0.45734E-01
rms(prec ) = 0.90201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
2.3419 1.0867 1.0867 1.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3120.74240285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96132561
PAW double counting = 5973.87743079 -5912.49051551
entropy T*S EENTRO = 0.02643307
eigenvalues EBANDS = -581.79414867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98729279 eV
energy without entropy = -90.01372586 energy(sigma->0) = -89.99610381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9695151E-02 (-0.3270859E-02)
number of electron 49.9999906 magnetization
augmentation part 2.0707050 magnetization
Broyden mixing:
rms(total) = 0.30954E-01 rms(broyden)= 0.30942E-01
rms(prec ) = 0.60228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5607
2.2322 2.2322 0.9750 1.1819 1.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3128.50585929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.27310625
PAW double counting = 5994.68248214 -5933.30615734
entropy T*S EENTRO = 0.02752973
eigenvalues EBANDS = -574.32328388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.97759764 eV
energy without entropy = -90.00512737 energy(sigma->0) = -89.98677422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4618552E-02 (-0.2121311E-02)
number of electron 49.9999906 magnetization
augmentation part 2.0798222 magnetization
Broyden mixing:
rms(total) = 0.25810E-01 rms(broyden)= 0.25786E-01
rms(prec ) = 0.43569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.4800 2.1690 1.0466 1.0466 1.0275 1.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3131.67587263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.26806023
PAW double counting = 5923.62195799 -5862.20436219
entropy T*S EENTRO = 0.03107541
eigenvalues EBANDS = -571.19765977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98221619 eV
energy without entropy = -90.01329160 energy(sigma->0) = -89.99257466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3490718E-03 (-0.6528169E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0740897 magnetization
Broyden mixing:
rms(total) = 0.15780E-01 rms(broyden)= 0.15774E-01
rms(prec ) = 0.29845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.6464 2.6464 1.1841 1.1841 0.9531 0.9743 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3134.12589950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.36895401
PAW double counting = 5948.03675886 -5886.62950048
entropy T*S EENTRO = 0.03025000
eigenvalues EBANDS = -568.83701478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98186712 eV
energy without entropy = -90.01211712 energy(sigma->0) = -89.99195045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3856533E-02 (-0.5550973E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0760293 magnetization
Broyden mixing:
rms(total) = 0.13663E-01 rms(broyden)= 0.13655E-01
rms(prec ) = 0.21200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6102
3.1995 2.5452 2.0734 1.1354 1.1354 0.9168 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3135.47165132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34715925
PAW double counting = 5914.47007103 -5853.04052197
entropy T*S EENTRO = 0.02998063
eigenvalues EBANDS = -567.49534604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98572365 eV
energy without entropy = -90.01570429 energy(sigma->0) = -89.99571720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3216270E-02 (-0.2534458E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0728850 magnetization
Broyden mixing:
rms(total) = 0.99916E-02 rms(broyden)= 0.99872E-02
rms(prec ) = 0.14486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
3.9818 2.4848 2.1310 1.1179 1.1179 1.0419 0.8967 1.0007 1.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3137.59697737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41598028
PAW double counting = 5934.99390575 -5873.56871479
entropy T*S EENTRO = 0.03000027
eigenvalues EBANDS = -565.43771883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98893992 eV
energy without entropy = -90.01894019 energy(sigma->0) = -89.99894001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.2562315E-02 (-0.1210624E-03)
number of electron 49.9999906 magnetization
augmentation part 2.0727708 magnetization
Broyden mixing:
rms(total) = 0.33180E-02 rms(broyden)= 0.33108E-02
rms(prec ) = 0.60248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
5.0201 2.7325 1.9804 1.5654 1.0530 1.0530 1.0985 1.0985 0.9621 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.01079217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.41332223
PAW double counting = 5939.21078973 -5877.78932689
entropy T*S EENTRO = 0.03068230
eigenvalues EBANDS = -565.02076220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99150224 eV
energy without entropy = -90.02218454 energy(sigma->0) = -90.00172967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2195293E-02 (-0.4750301E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0730776 magnetization
Broyden mixing:
rms(total) = 0.33989E-02 rms(broyden)= 0.33975E-02
rms(prec ) = 0.47521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8035
5.8900 2.7159 2.4330 1.6562 1.0453 1.0453 1.0786 1.0786 1.1697 0.9426
0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.10550156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40191870
PAW double counting = 5933.84841514 -5872.42663888
entropy T*S EENTRO = 0.03061299
eigenvalues EBANDS = -564.91708869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99369753 eV
energy without entropy = -90.02431052 energy(sigma->0) = -90.00390186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1021255E-02 (-0.1033152E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0728528 magnetization
Broyden mixing:
rms(total) = 0.20326E-02 rms(broyden)= 0.20322E-02
rms(prec ) = 0.28561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8838
6.5311 2.9704 2.4074 1.7424 1.7424 1.0529 1.0529 1.1074 1.1074 1.0740
0.9481 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.26389130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40738184
PAW double counting = 5934.82546805 -5873.40430786
entropy T*S EENTRO = 0.03049986
eigenvalues EBANDS = -564.76445414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99471878 eV
energy without entropy = -90.02521864 energy(sigma->0) = -90.00488540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.7520078E-03 (-0.1559057E-04)
number of electron 49.9999906 magnetization
augmentation part 2.0730323 magnetization
Broyden mixing:
rms(total) = 0.13674E-02 rms(broyden)= 0.13659E-02
rms(prec ) = 0.18435E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9052
7.1871 3.4677 2.5976 2.0450 1.0639 1.0639 1.4081 1.0970 1.0970 1.1377
0.8776 0.8776 0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.15528436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40082580
PAW double counting = 5932.91708578 -5871.49414627
entropy T*S EENTRO = 0.03040597
eigenvalues EBANDS = -564.86894248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99547079 eV
energy without entropy = -90.02587676 energy(sigma->0) = -90.00560612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1437836E-03 (-0.1526392E-05)
number of electron 49.9999906 magnetization
augmentation part 2.0731088 magnetization
Broyden mixing:
rms(total) = 0.85745E-03 rms(broyden)= 0.85731E-03
rms(prec ) = 0.11184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8958
7.3854 3.6226 2.5708 2.2302 1.5091 1.1101 1.1101 1.0337 1.0337 1.0778
1.0778 0.9532 0.9532 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.16145795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40068104
PAW double counting = 5933.04095823 -5871.61844495
entropy T*S EENTRO = 0.03047718
eigenvalues EBANDS = -564.86241289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99561458 eV
energy without entropy = -90.02609176 energy(sigma->0) = -90.00577364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.8915212E-04 (-0.3273932E-05)
number of electron 49.9999906 magnetization
augmentation part 2.0731064 magnetization
Broyden mixing:
rms(total) = 0.54259E-03 rms(broyden)= 0.54135E-03
rms(prec ) = 0.71999E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
7.5394 4.1656 2.5254 2.5254 1.7279 1.1026 1.1026 1.0028 1.0028 1.0782
1.0782 1.0290 1.0290 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.16207766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40028609
PAW double counting = 5933.03037081 -5871.60789090
entropy T*S EENTRO = 0.03052404
eigenvalues EBANDS = -564.86150087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99570373 eV
energy without entropy = -90.02622777 energy(sigma->0) = -90.00587841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.4970318E-04 (-0.4813998E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0730762 magnetization
Broyden mixing:
rms(total) = 0.26315E-03 rms(broyden)= 0.26307E-03
rms(prec ) = 0.34325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9477
7.8266 4.4400 2.6006 2.6006 1.7720 1.7720 1.0625 1.0625 1.0221 1.0221
1.1023 1.1023 1.0427 0.9246 0.9246 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.14887831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.39993391
PAW double counting = 5933.15260464 -5871.73000281
entropy T*S EENTRO = 0.03049449
eigenvalues EBANDS = -564.87449012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99575343 eV
energy without entropy = -90.02624792 energy(sigma->0) = -90.00591826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2577169E-04 (-0.3780175E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0730837 magnetization
Broyden mixing:
rms(total) = 0.96634E-04 rms(broyden)= 0.96486E-04
rms(prec ) = 0.13490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9556
7.9013 4.8933 2.8938 2.4924 2.1822 1.6697 1.0736 1.0736 1.0170 1.0170
1.0911 1.0911 1.0915 0.9671 0.9671 0.9193 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.15005713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40017635
PAW double counting = 5933.55407924 -5872.13166300
entropy T*S EENTRO = 0.03049362
eigenvalues EBANDS = -564.87339304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99577920 eV
energy without entropy = -90.02627282 energy(sigma->0) = -90.00594374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.9055552E-05 (-0.1415239E-06)
number of electron 49.9999906 magnetization
augmentation part 2.0730837 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.53943357
-Hartree energ DENC = -3138.15212968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40039114
PAW double counting = 5933.66514175 -5872.24282223
entropy T*S EENTRO = 0.03049240
eigenvalues EBANDS = -564.87144640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99578826 eV
energy without entropy = -90.02628066 energy(sigma->0) = -90.00595239
--------------------------------------------------------------------------------------------------------
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 -79.6283 2 -79.6232 3 -79.5679 4 -79.5378 5 -92.9692
6 -93.0007 7 -93.0382 8 -93.5221 9 -39.6274 10 -39.6500
11 -39.6957 12 -39.6328 13 -39.5558 14 -39.5097 15 -40.7873
16 -39.8243 17 -39.6669 18 -41.3638
E-fermi : -5.6813 XC(G=0): -2.5639 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7596 2.00000
3 -23.6910 2.00000
4 -23.0869 2.00000
5 -14.3846 2.00000
6 -13.1560 2.00000
7 -13.0545 2.00000
8 -11.3204 2.00000
9 -10.6856 2.00000
10 -10.1071 2.00000
11 -9.5932 2.00000
12 -9.2357 2.00000
13 -9.2284 2.00000
14 -8.9674 2.00000
15 -8.4329 2.00000
16 -8.3904 2.00000
17 -8.0380 2.00000
18 -7.4565 2.00000
19 -7.3716 2.00000
20 -7.0270 2.00000
21 -6.8494 2.00000
22 -6.4168 2.00000
23 -6.0729 2.01826
24 -5.9534 2.06622
25 -5.8183 1.90910
26 -0.1024 0.00000
27 0.2111 0.00000
28 0.4900 0.00000
29 0.6804 0.00000
30 0.7233 0.00000
31 1.2531 0.00000
32 1.4134 0.00000
33 1.5616 0.00000
34 1.6192 0.00000
35 1.6920 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3175 2.00000
2 -23.7601 2.00000
3 -23.6915 2.00000
4 -23.0874 2.00000
5 -14.3848 2.00000
6 -13.1563 2.00000
7 -13.0549 2.00000
8 -11.3209 2.00000
9 -10.6858 2.00000
10 -10.1065 2.00000
11 -9.5946 2.00000
12 -9.2363 2.00000
13 -9.2292 2.00000
14 -8.9674 2.00000
15 -8.4328 2.00000
16 -8.3915 2.00000
17 -8.0384 2.00000
18 -7.4573 2.00000
19 -7.3726 2.00000
20 -7.0286 2.00000
21 -6.8507 2.00000
22 -6.4171 2.00000
23 -6.0716 2.01865
24 -5.9529 2.06638
25 -5.8241 1.92934
26 -0.0166 0.00000
27 0.2916 0.00000
28 0.5058 0.00000
29 0.6487 0.00000
30 0.6773 0.00000
31 1.0335 0.00000
32 1.3323 0.00000
33 1.5164 0.00000
34 1.5778 0.00000
35 1.7528 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3174 2.00000
2 -23.7601 2.00000
3 -23.6918 2.00000
4 -23.0873 2.00000
5 -14.3835 2.00000
6 -13.1601 2.00000
7 -13.0550 2.00000
8 -11.3134 2.00000
9 -10.6822 2.00000
10 -10.1165 2.00000
11 -9.6000 2.00000
12 -9.2420 2.00000
13 -9.2278 2.00000
14 -8.9684 2.00000
15 -8.4255 2.00000
16 -8.3795 2.00000
17 -8.0476 2.00000
18 -7.4435 2.00000
19 -7.3726 2.00000
20 -7.0292 2.00000
21 -6.8481 2.00000
22 -6.4243 2.00000
23 -6.0754 2.01756
24 -5.9656 2.06192
25 -5.8159 1.90013
26 0.0035 0.00000
27 0.2854 0.00000
28 0.4119 0.00000
29 0.6005 0.00000
30 0.9810 0.00000
31 1.1908 0.00000
32 1.2672 0.00000
33 1.3616 0.00000
34 1.5451 0.00000
35 1.7217 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3175 2.00000
2 -23.7601 2.00000
3 -23.6916 2.00000
4 -23.0873 2.00000
5 -14.3848 2.00000
6 -13.1563 2.00000
7 -13.0548 2.00000
8 -11.3209 2.00000
9 -10.6860 2.00000
10 -10.1074 2.00000
11 -9.5935 2.00000
12 -9.2366 2.00000
13 -9.2295 2.00000
14 -8.9678 2.00000
15 -8.4332 2.00000
16 -8.3899 2.00000
17 -8.0395 2.00000
18 -7.4573 2.00000
19 -7.3725 2.00000
20 -7.0279 2.00000
21 -6.8484 2.00000
22 -6.4178 2.00000
23 -6.0747 2.01777
24 -5.9535 2.06619
25 -5.8209 1.91827
26 -0.0070 0.00000
27 0.2447 0.00000
28 0.4635 0.00000
29 0.6470 0.00000
30 0.8032 0.00000
31 0.9005 0.00000
32 1.4027 0.00000
33 1.5094 0.00000
34 1.6788 0.00000
35 1.7973 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3175 2.00000
2 -23.7600 2.00000
3 -23.6916 2.00000
4 -23.0873 2.00000
5 -14.3835 2.00000
6 -13.1602 2.00000
7 -13.0550 2.00000
8 -11.3135 2.00000
9 -10.6816 2.00000
10 -10.1155 2.00000
11 -9.6010 2.00000
12 -9.2422 2.00000
13 -9.2280 2.00000
14 -8.9679 2.00000
15 -8.4249 2.00000
16 -8.3801 2.00000
17 -8.0475 2.00000
18 -7.4434 2.00000
19 -7.3728 2.00000
20 -7.0300 2.00000
21 -6.8487 2.00000
22 -6.4236 2.00000
23 -6.0739 2.01800
24 -5.9637 2.06266
25 -5.8210 1.91865
26 0.0894 0.00000
27 0.3438 0.00000
28 0.4936 0.00000
29 0.6541 0.00000
30 0.8468 0.00000
31 0.9346 0.00000
32 1.2871 0.00000
33 1.3896 0.00000
34 1.4700 0.00000
35 1.6144 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3174 2.00000
2 -23.7601 2.00000
3 -23.6917 2.00000
4 -23.0873 2.00000
5 -14.3835 2.00000
6 -13.1601 2.00000
7 -13.0549 2.00000
8 -11.3134 2.00000
9 -10.6819 2.00000
10 -10.1165 2.00000
11 -9.5999 2.00000
12 -9.2420 2.00000
13 -9.2287 2.00000
14 -8.9684 2.00000
15 -8.4250 2.00000
16 -8.3787 2.00000
17 -8.0485 2.00000
18 -7.4435 2.00000
19 -7.3727 2.00000
20 -7.0292 2.00000
21 -6.8464 2.00000
22 -6.4242 2.00000
23 -6.0764 2.01729
24 -5.9649 2.06219
25 -5.8177 1.90701
26 0.0740 0.00000
27 0.2646 0.00000
28 0.5387 0.00000
29 0.6213 0.00000
30 0.9374 0.00000
31 0.9826 0.00000
32 1.1866 0.00000
33 1.4130 0.00000
34 1.5202 0.00000
35 1.6309 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3175 2.00000
2 -23.7601 2.00000
3 -23.6916 2.00000
4 -23.0873 2.00000
5 -14.3848 2.00000
6 -13.1563 2.00000
7 -13.0548 2.00000
8 -11.3210 2.00000
9 -10.6854 2.00000
10 -10.1064 2.00000
11 -9.5944 2.00000
12 -9.2367 2.00000
13 -9.2299 2.00000
14 -8.9672 2.00000
15 -8.4325 2.00000
16 -8.3905 2.00000
17 -8.0395 2.00000
18 -7.4573 2.00000
19 -7.3726 2.00000
20 -7.0284 2.00000
21 -6.8491 2.00000
22 -6.4172 2.00000
23 -6.0725 2.01840
24 -5.9521 2.06663
25 -5.8260 1.93561
26 0.0005 0.00000
27 0.3366 0.00000
28 0.5689 0.00000
29 0.6165 0.00000
30 0.8128 0.00000
31 0.9917 0.00000
32 1.2656 0.00000
33 1.4097 0.00000
34 1.5404 0.00000
35 1.6351 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3170 2.00000
2 -23.7597 2.00000
3 -23.6914 2.00000
4 -23.0869 2.00000
5 -14.3833 2.00000
6 -13.1599 2.00000
7 -13.0547 2.00000
8 -11.3130 2.00000
9 -10.6812 2.00000
10 -10.1153 2.00000
11 -9.6005 2.00000
12 -9.2419 2.00000
13 -9.2288 2.00000
14 -8.9674 2.00000
15 -8.4240 2.00000
16 -8.3791 2.00000
17 -8.0480 2.00000
18 -7.4428 2.00000
19 -7.3723 2.00000
20 -7.0292 2.00000
21 -6.8466 2.00000
22 -6.4232 2.00000
23 -6.0743 2.01787
24 -5.9623 2.06319
25 -5.8222 1.92269
26 0.0829 0.00000
27 0.3862 0.00000
28 0.5782 0.00000
29 0.6383 0.00000
30 0.9111 0.00000
31 1.0525 0.00000
32 1.2456 0.00000
33 1.2624 0.00000
34 1.4486 0.00000
35 1.6196 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
13.668 -16.746 -0.048 -0.022 0.005 0.060 0.028 -0.006
-16.746 20.547 0.061 0.028 -0.006 -0.077 -0.036 0.008
-0.048 0.061 -10.239 0.012 -0.040 12.645 -0.017 0.054
-0.022 0.028 0.012 -10.237 0.060 -0.017 12.643 -0.080
0.005 -0.006 -0.040 0.060 -10.329 0.054 -0.080 12.766
0.060 -0.077 12.645 -0.017 0.054 -15.536 0.022 -0.072
0.028 -0.036 -0.017 12.643 -0.080 0.022 -15.533 0.108
-0.006 0.008 0.054 -0.080 12.766 -0.072 0.108 -15.698
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.172 0.077 -0.016 0.070 0.031 -0.007
0.583 0.144 0.155 0.072 -0.016 0.032 0.014 -0.003
0.172 0.155 2.294 -0.026 0.081 0.291 -0.017 0.054
0.077 0.072 -0.026 2.301 -0.126 -0.017 0.291 -0.083
-0.016 -0.016 0.081 -0.126 2.468 0.054 -0.083 0.412
0.070 0.032 0.291 -0.017 0.054 0.042 -0.005 0.015
0.031 0.014 -0.017 0.291 -0.083 -0.005 0.043 -0.023
-0.007 -0.003 0.054 -0.083 0.412 0.015 -0.023 0.077
------------------------ 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 22.00822 1310.05001 -162.52096 -72.90739 -47.78761 -751.29875
Hartree 758.74353 1733.73815 645.67250 -52.92595 -36.12210 -492.35919
E(xc) -205.05649 -204.28975 -205.26245 -0.16802 -0.21732 -0.62776
Local -1360.99202 -3600.29250 -1071.64258 124.22160 81.36630 1222.44003
n-local 13.29758 13.47158 15.86088 1.06009 1.65602 -1.04940
augment 7.83814 7.15050 7.79609 -0.09433 -0.19916 0.81479
Kinetic 754.02277 736.70106 758.78815 -0.69895 0.30156 24.42308
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6052202 4.0621007 -3.7753111 -1.5129484 -1.0023072 2.3428026
in kB -4.1740248 6.5082057 -6.0487179 -2.4240117 -1.6058739 3.7535853
external PRESSURE = -1.2381790 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
-----------------------------------------------------------------------------------------------
-.396E+02 0.207E+03 0.711E+02 0.416E+02 -.227E+03 -.802E+02 -.214E+01 0.192E+02 0.911E+01 0.820E-04 -.302E-04 0.112E-03
-.102E+03 -.372E+02 0.171E+03 0.988E+02 0.374E+02 -.188E+03 0.353E+01 -.573E+00 0.164E+02 0.106E-03 0.207E-03 -.559E-03
0.622E+02 0.733E+02 -.185E+03 -.536E+02 -.793E+02 0.199E+03 -.858E+01 0.494E+01 -.143E+02 -.113E-03 0.290E-04 -.236E-03
0.833E+02 -.150E+03 -.163E+02 -.892E+02 0.158E+03 0.113E+02 0.617E+01 -.842E+01 0.470E+01 0.433E-04 0.378E-03 -.266E-05
0.123E+03 0.147E+03 -.131E+02 -.126E+03 -.149E+03 0.133E+02 0.241E+01 0.205E+01 -.664E-01 -.196E-03 0.337E-04 0.232E-03
-.180E+03 0.679E+02 0.456E+02 0.183E+03 -.692E+02 -.446E+02 -.289E+01 0.141E+01 -.999E+00 0.283E-03 0.454E-03 -.205E-03
0.117E+03 -.895E+02 -.146E+03 -.118E+03 0.881E+02 0.149E+03 0.130E+01 0.190E+01 -.330E+01 -.823E-04 -.114E-03 0.113E-03
-.642E+02 -.160E+03 0.649E+02 0.732E+02 0.160E+03 -.659E+02 -.887E+01 -.486E+00 0.189E+01 0.265E-03 -.127E-03 -.260E-03
0.113E+02 0.428E+02 -.297E+02 -.113E+02 -.457E+02 0.319E+02 0.562E-01 0.262E+01 -.202E+01 -.165E-04 -.444E-04 -.534E-05
0.472E+02 0.155E+02 0.270E+02 -.500E+02 -.154E+02 -.292E+02 0.256E+01 -.102E+00 0.199E+01 -.297E-04 0.235E-05 0.197E-04
-.337E+02 0.244E+02 0.378E+02 0.352E+02 -.258E+02 -.406E+02 -.149E+01 0.155E+01 0.245E+01 0.545E-04 0.513E-05 -.342E-04
-.475E+02 0.570E+01 -.285E+02 0.497E+02 -.540E+01 0.312E+02 -.210E+01 -.261E+00 -.241E+01 0.482E-04 0.304E-04 0.318E-05
0.507E+02 -.112E+02 -.156E+02 -.537E+02 0.115E+02 0.154E+02 0.308E+01 -.172E+00 -.299E+00 -.607E-04 -.161E-05 0.305E-04
-.373E+01 -.203E+02 -.501E+02 0.498E+01 0.214E+02 0.528E+02 -.993E+00 -.955E+00 -.284E+01 0.107E-04 0.320E-04 0.499E-04
0.780E+01 -.397E+02 0.293E+02 -.649E+01 0.438E+02 -.335E+02 -.137E+01 -.314E+01 0.365E+01 0.211E-04 -.384E-06 0.522E-04
-.108E+02 -.296E+02 0.445E+02 0.106E+02 0.308E+02 -.469E+02 -.521E+00 -.112E+01 0.279E+01 0.443E-04 -.634E-06 -.111E-04
-.407E+02 -.323E+02 -.203E+02 0.428E+02 0.337E+02 0.221E+02 -.208E+01 -.132E+01 -.193E+01 0.264E-05 0.747E-05 -.219E-04
0.293E+02 -.332E+02 0.141E+01 -.318E+02 0.310E+02 0.236E+01 0.203E+01 0.284E+01 -.382E+01 0.365E-04 0.893E-04 -.274E-04
-----------------------------------------------------------------------------------------------
0.991E+01 -.200E+02 -.111E+02 -.853E-13 0.746E-13 -.426E-13 -.990E+01 0.200E+02 0.111E+02 0.499E-03 0.950E-03 -.751E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69559 2.25193 4.82296 -0.113046 -0.413381 -0.018742
5.38122 4.69234 4.03198 0.391687 -0.368379 -0.185787
3.33162 3.63622 6.65371 0.063318 -1.015927 0.330172
3.65475 5.95206 5.56467 0.280073 -0.142557 -0.321427
3.32257 2.30352 5.70780 -0.024588 0.093629 0.165875
5.94855 3.20376 4.40632 0.113013 0.110528 0.021665
2.93571 5.18543 6.83703 0.033901 0.481932 0.035276
4.96401 6.21574 4.47445 0.126237 -0.660959 0.950262
3.29397 1.13529 6.59294 -0.015888 -0.339655 0.149894
2.15983 2.35059 4.80338 -0.214876 -0.023384 -0.203673
6.61802 2.52642 3.27917 0.014033 0.116769 -0.307667
6.91029 3.32918 5.51977 0.139055 0.046707 0.280014
1.44306 5.29447 6.92733 0.132934 0.205878 -0.469598
3.43028 5.65309 8.16233 0.255913 0.125179 -0.158135
3.58276 7.88245 4.24326 -0.062576 0.890688 -0.508633
5.13108 6.82396 3.10148 -0.716006 0.122731 0.409786
5.96169 6.85480 5.38453 -0.006455 0.066569 -0.124624
3.33588 7.43394 4.79746 -0.396728 0.703632 -0.044657
-----------------------------------------------------------------------------------
total drift: 0.005979 0.009109 -0.007969
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9957882586 eV
energy without entropy= -90.0262806624 energy(sigma->0) = -90.00595239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.006 4.226
2 1.236 2.981 0.005 4.222
3 1.235 2.999 0.005 4.239
4 1.235 2.963 0.004 4.202
5 0.676 0.976 0.318 1.970
6 0.674 0.976 0.319 1.968
7 0.670 0.964 0.319 1.953
8 0.665 0.904 0.282 1.850
9 0.155 0.001 0.000 0.156
10 0.154 0.001 0.000 0.155
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.155
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.164 0.001 0.000 0.165
16 0.148 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.153 0.002 0.000 0.155
--------------------------------------------------
tot 9.16 15.75 1.26 26.17
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.028
User time (sec): 161.088
System time (sec): 0.940
Elapsed time (sec): 162.248
Maximum memory used (kb): 890724.
Average memory used (kb): N/A
Minor page faults: 182256
Major page faults: 0
Voluntary context switches: 4721