iterations/neb0_image02_iter176_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 04:41:53
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 0.464 0.253 0.490- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.64 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.508 0.726- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.551 0.649 0.362- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.491- 5 1.49
11 0.647 0.266 0.319- 6 1.49
12 0.684 0.373 0.539- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.557 0.850- 7 1.49
15 0.423 0.714 0.319- 8 1.50
16 0.659 0.681 0.265- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.679 0.599- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.463936310 0.253468140 0.490462960
0.528949910 0.485838120 0.369931230
0.319181550 0.361455280 0.691646740
0.267391210 0.615343450 0.601977650
0.328386960 0.239535610 0.581882260
0.586269080 0.344155130 0.429890150
0.251129400 0.507759570 0.726087550
0.551055950 0.648874820 0.362088910
0.337621760 0.110808430 0.656356440
0.209487520 0.241816390 0.491421110
0.647119910 0.266369390 0.318868640
0.684467570 0.372945340 0.538562910
0.104279190 0.491347930 0.741768900
0.318190250 0.556914310 0.849863540
0.423357160 0.714042850 0.319310230
0.659038280 0.681264290 0.264921080
0.589781170 0.701751030 0.496660220
0.340442920 0.678827820 0.599357640
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)
0.46393631 0.25346814 0.49046296
0.52894991 0.48583812 0.36993123
0.31918155 0.36145528 0.69164674
0.26739121 0.61534345 0.60197765
0.32838696 0.23953561 0.58188226
0.58626908 0.34415513 0.42989015
0.25112940 0.50775957 0.72608755
0.55105595 0.64887482 0.36208891
0.33762176 0.11080843 0.65635644
0.20948752 0.24181639 0.49142111
0.64711991 0.26636939 0.31886864
0.68446757 0.37294534 0.53856291
0.10427919 0.49134793 0.74176890
0.31819025 0.55691431 0.84986354
0.42335716 0.71404285 0.31931023
0.65903828 0.68126429 0.26492108
0.58978117 0.70175103 0.49666022
0.34044292 0.67882782 0.59935764
position of ions in cartesian coordinates (Angst):
4.63936310 2.53468140 4.90462960
5.28949910 4.85838120 3.69931230
3.19181550 3.61455280 6.91646740
2.67391210 6.15343450 6.01977650
3.28386960 2.39535610 5.81882260
5.86269080 3.44155130 4.29890150
2.51129400 5.07759570 7.26087550
5.51055950 6.48874820 3.62088910
3.37621760 1.10808430 6.56356440
2.09487520 2.41816390 4.91421110
6.47119910 2.66369390 3.18868640
6.84467570 3.72945340 5.38562910
1.04279190 4.91347930 7.41768900
3.18190250 5.56914310 8.49863540
4.23357160 7.14042850 3.19310230
6.59038280 6.81264290 2.64921080
5.89781170 7.01751030 4.96660220
3.40442920 6.78827820 5.99357640
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3666800E+03 (-0.1429401E+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 = 858.70356409
-Hartree energ DENC = -2653.54584785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81538912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323957
eigenvalues EBANDS = -271.02114790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.68001502 eV
energy without entropy = 366.67677545 energy(sigma->0) = 366.67893516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648912E+03 (-0.3535604E+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 = 858.70356409
-Hartree energ DENC = -2653.54584785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81538912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00970146
eigenvalues EBANDS = -635.91882031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78880450 eV
energy without entropy = 1.77910304 energy(sigma->0) = 1.78557068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9763131E+02 (-0.9729904E+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 = 858.70356409
-Hartree energ DENC = -2653.54584785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81538912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01996262
eigenvalues EBANDS = -733.56039281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.84250684 eV
energy without entropy = -95.86246946 energy(sigma->0) = -95.84916105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4378097E+01 (-0.4368321E+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 = 858.70356409
-Hartree energ DENC = -2653.54584785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81538912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02701625
eigenvalues EBANDS = -737.94554380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22060421 eV
energy without entropy = -100.24762045 energy(sigma->0) = -100.22960962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8426738E-01 (-0.8424064E-01)
number of electron 50.0000102 magnetization
augmentation part 2.6730001 magnetization
Broyden mixing:
rms(total) = 0.22195E+01 rms(broyden)= 0.22185E+01
rms(prec ) = 0.27311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2653.54584785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81538912
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02660159
eigenvalues EBANDS = -738.02939652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30487158 eV
energy without entropy = -100.33147317 energy(sigma->0) = -100.31373878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8635427E+01 (-0.3108456E+01)
number of electron 50.0000092 magnetization
augmentation part 2.1093824 magnetization
Broyden mixing:
rms(total) = 0.11696E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2756.66741019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58407358
PAW double counting = 3100.74684101 -3039.16159034
entropy T*S EENTRO = 0.02282968
eigenvalues EBANDS = -631.53290358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66944455 eV
energy without entropy = -91.69227422 energy(sigma->0) = -91.67705444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8100149E+00 (-0.1836827E+00)
number of electron 50.0000090 magnetization
augmentation part 2.0215246 magnetization
Broyden mixing:
rms(total) = 0.48423E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.59068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.1450 1.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2782.76354991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66576711
PAW double counting = 4721.28446297 -4659.80695792
entropy T*S EENTRO = 0.02153965
eigenvalues EBANDS = -606.59940682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85942964 eV
energy without entropy = -90.88096929 energy(sigma->0) = -90.86660952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3798519E+00 (-0.5522340E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0453214 magnetization
Broyden mixing:
rms(total) = 0.17001E+00 rms(broyden)= 0.17000E+00
rms(prec ) = 0.23113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2028 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2797.50555357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88805604
PAW double counting = 5422.36633271 -5360.88810656
entropy T*S EENTRO = 0.02080999
eigenvalues EBANDS = -592.69983159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47957770 eV
energy without entropy = -90.50038769 energy(sigma->0) = -90.48651436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8711734E-01 (-0.1372720E-01)
number of electron 50.0000090 magnetization
augmentation part 2.0485533 magnetization
Broyden mixing:
rms(total) = 0.43028E-01 rms(broyden)= 0.43005E-01
rms(prec ) = 0.85430E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
2.3938 1.1043 1.1043 1.5278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2813.63520045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93139623
PAW double counting = 5734.89743238 -5673.47570123
entropy T*S EENTRO = 0.02046292
eigenvalues EBANDS = -577.46956548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39246036 eV
energy without entropy = -90.41292327 energy(sigma->0) = -90.39928133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5515349E-02 (-0.4998002E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0375430 magnetization
Broyden mixing:
rms(total) = 0.33042E-01 rms(broyden)= 0.33028E-01
rms(prec ) = 0.54897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.2568 2.2568 0.9185 1.1207 1.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2822.56599916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30967309
PAW double counting = 5772.06873107 -5710.66197705
entropy T*S EENTRO = 0.02011251
eigenvalues EBANDS = -568.89620076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38694501 eV
energy without entropy = -90.40705752 energy(sigma->0) = -90.39364918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3488417E-02 (-0.7655206E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0403064 magnetization
Broyden mixing:
rms(total) = 0.13005E-01 rms(broyden)= 0.13003E-01
rms(prec ) = 0.32087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.6668 1.9674 1.0484 1.1403 1.2252 1.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2823.11486257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23817378
PAW double counting = 5717.04371976 -5655.60284116
entropy T*S EENTRO = 0.02009378
eigenvalues EBANDS = -568.31343229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39043342 eV
energy without entropy = -90.41052721 energy(sigma->0) = -90.39713135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3196521E-02 (-0.7503582E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0446140 magnetization
Broyden mixing:
rms(total) = 0.13843E-01 rms(broyden)= 0.13832E-01
rms(prec ) = 0.24207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
2.6260 2.6260 0.9645 1.1348 1.1348 1.0517 1.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2825.59663774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31237367
PAW double counting = 5716.90263042 -5655.44879147
entropy T*S EENTRO = 0.01986548
eigenvalues EBANDS = -565.92178560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39362995 eV
energy without entropy = -90.41349543 energy(sigma->0) = -90.40025177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2458310E-02 (-0.1983771E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0427235 magnetization
Broyden mixing:
rms(total) = 0.81566E-02 rms(broyden)= 0.81545E-02
rms(prec ) = 0.15364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
3.2843 2.5363 2.0364 0.9314 1.0865 1.0865 1.0622 1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2826.53986224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30465815
PAW double counting = 5699.49171472 -5638.03610156
entropy T*S EENTRO = 0.01983612
eigenvalues EBANDS = -564.97504873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39608826 eV
energy without entropy = -90.41592438 energy(sigma->0) = -90.40270030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3185524E-02 (-0.1430572E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0412977 magnetization
Broyden mixing:
rms(total) = 0.69243E-02 rms(broyden)= 0.69216E-02
rms(prec ) = 0.10314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
4.2755 2.4253 2.4253 1.1449 1.1449 1.0560 0.8853 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.06998680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34549319
PAW double counting = 5710.25398392 -5648.79878816
entropy T*S EENTRO = 0.01971691
eigenvalues EBANDS = -563.48840813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39927378 eV
energy without entropy = -90.41899069 energy(sigma->0) = -90.40584608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1877358E-02 (-0.3315952E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0404014 magnetization
Broyden mixing:
rms(total) = 0.53994E-02 rms(broyden)= 0.53985E-02
rms(prec ) = 0.77377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
5.0767 2.6649 2.3864 1.0540 1.0540 1.4180 1.0693 1.0693 0.9460 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.58165207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35871907
PAW double counting = 5713.68796140 -5652.23494263
entropy T*S EENTRO = 0.01966597
eigenvalues EBANDS = -562.98961816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40115114 eV
energy without entropy = -90.42081711 energy(sigma->0) = -90.40770646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1518081E-02 (-0.1068660E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0427725 magnetization
Broyden mixing:
rms(total) = 0.39771E-02 rms(broyden)= 0.39714E-02
rms(prec ) = 0.54685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.8629 2.8178 2.5851 1.7605 1.0119 1.0119 1.1286 1.1286 1.0400 0.9576
0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.45489720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33952519
PAW double counting = 5706.50056923 -5645.04239769
entropy T*S EENTRO = 0.01967285
eigenvalues EBANDS = -563.10385688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40266922 eV
energy without entropy = -90.42234207 energy(sigma->0) = -90.40922683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7244797E-03 (-0.1434906E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0425748 magnetization
Broyden mixing:
rms(total) = 0.29562E-02 rms(broyden)= 0.29560E-02
rms(prec ) = 0.37118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8325
6.2226 2.9406 2.3454 2.1992 1.0328 1.0328 1.1643 1.1643 1.0003 1.0003
0.9435 0.9435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.53941281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34069346
PAW double counting = 5708.94571047 -5647.48875169
entropy T*S EENTRO = 0.01968342
eigenvalues EBANDS = -563.02003184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40339370 eV
energy without entropy = -90.42307712 energy(sigma->0) = -90.40995484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3195582E-03 (-0.1081137E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0423132 magnetization
Broyden mixing:
rms(total) = 0.10203E-02 rms(broyden)= 0.10186E-02
rms(prec ) = 0.14040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9351
7.0225 3.4588 2.3874 2.3874 1.5759 1.0545 1.0545 1.1875 1.1875 1.0296
1.0296 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.49268041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33709728
PAW double counting = 5709.74950366 -5648.29219978
entropy T*S EENTRO = 0.01966484
eigenvalues EBANDS = -563.06381413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40371326 eV
energy without entropy = -90.42337810 energy(sigma->0) = -90.41026820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1716848E-03 (-0.4328065E-05)
number of electron 50.0000090 magnetization
augmentation part 2.0418089 magnetization
Broyden mixing:
rms(total) = 0.76901E-03 rms(broyden)= 0.76802E-03
rms(prec ) = 0.98337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
7.2417 3.9397 2.6253 2.2165 1.6187 1.0547 1.0547 1.1469 1.1469 1.1048
1.1048 0.9608 0.8595 0.8173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.54058526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34042061
PAW double counting = 5712.30146389 -5650.84500494
entropy T*S EENTRO = 0.01964705
eigenvalues EBANDS = -563.01854157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40388494 eV
energy without entropy = -90.42353199 energy(sigma->0) = -90.41043396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2960132E-04 (-0.3749900E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0418475 magnetization
Broyden mixing:
rms(total) = 0.63131E-03 rms(broyden)= 0.63125E-03
rms(prec ) = 0.79184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9356
7.5210 4.0436 2.5576 2.0674 2.0674 1.0736 1.0736 1.2939 1.2939 1.1924
1.1924 1.0168 0.9248 0.8575 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.52929335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33971331
PAW double counting = 5711.75179579 -5650.29520423
entropy T*S EENTRO = 0.01966111
eigenvalues EBANDS = -563.02930245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40391454 eV
energy without entropy = -90.42357565 energy(sigma->0) = -90.41046825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4878144E-04 (-0.9221535E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0419084 magnetization
Broyden mixing:
rms(total) = 0.42679E-03 rms(broyden)= 0.42662E-03
rms(prec ) = 0.54985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9468
7.6528 4.3610 2.7720 2.7720 2.1534 1.5330 1.0607 1.0607 1.0599 1.0599
1.0869 1.0869 0.9017 0.8422 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.51570214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33940626
PAW double counting = 5710.59753395 -5649.14090102
entropy T*S EENTRO = 0.01967351
eigenvalues EBANDS = -563.04268917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40396332 eV
energy without entropy = -90.42363683 energy(sigma->0) = -90.41052116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1064763E-04 (-0.4682557E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0419713 magnetization
Broyden mixing:
rms(total) = 0.26535E-03 rms(broyden)= 0.26518E-03
rms(prec ) = 0.32930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9324
7.7139 4.7540 2.9090 2.7108 2.0979 1.6123 1.1144 1.1144 1.0446 1.0446
1.1127 1.1127 0.9502 0.9502 0.9091 0.9091 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.50704042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33898554
PAW double counting = 5710.27600666 -5648.81924050
entropy T*S EENTRO = 0.01966473
eigenvalues EBANDS = -563.05106527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40397397 eV
energy without entropy = -90.42363870 energy(sigma->0) = -90.41052888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1667720E-05 (-0.1857186E-06)
number of electron 50.0000090 magnetization
augmentation part 2.0419713 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.70356409
-Hartree energ DENC = -2828.50645542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33890572
PAW double counting = 5710.44984431 -5648.99301309
entropy T*S EENTRO = 0.01965561
eigenvalues EBANDS = -563.05162805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40397564 eV
energy without entropy = -90.42363125 energy(sigma->0) = -90.41052751
--------------------------------------------------------------------------------------------------------
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 -79.6793 2 -79.7002 3 -79.6215 4 -79.6504 5 -93.1088
6 -93.1144 7 -92.9731 8 -92.8383 9 -39.6489 10 -39.6209
11 -39.6312 12 -39.6403 13 -39.5473 14 -39.6265 15 -39.7657
16 -39.7867 17 -39.8395 18 -44.0190
E-fermi : -5.7916 XC(G=0): -2.6679 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -24.0100 2.00000
3 -23.6682 2.00000
4 -23.3293 2.00000
5 -14.0784 2.00000
6 -13.3730 2.00000
7 -12.6552 2.00000
8 -11.6117 2.00000
9 -10.5582 2.00000
10 -9.7462 2.00000
11 -9.4463 2.00000
12 -9.2861 2.00000
13 -9.0022 2.00000
14 -8.6000 2.00000
15 -8.4591 2.00000
16 -8.1831 2.00000
17 -7.9175 2.00000
18 -7.6343 2.00000
19 -7.1306 2.00000
20 -6.8260 2.00000
21 -6.7081 2.00000
22 -6.5334 2.00000
23 -6.4596 2.00002
24 -6.1470 2.03068
25 -5.9464 1.96605
26 -0.0599 0.00000
27 0.0808 0.00000
28 0.5272 0.00000
29 0.6067 0.00000
30 0.7059 0.00000
31 1.1269 0.00000
32 1.3909 0.00000
33 1.5093 0.00000
34 1.5460 0.00000
35 1.7131 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2037 2.00000
2 -24.0105 2.00000
3 -23.6686 2.00000
4 -23.3298 2.00000
5 -14.0786 2.00000
6 -13.3733 2.00000
7 -12.6557 2.00000
8 -11.6120 2.00000
9 -10.5578 2.00000
10 -9.7461 2.00000
11 -9.4489 2.00000
12 -9.2864 2.00000
13 -9.0019 2.00000
14 -8.6006 2.00000
15 -8.4591 2.00000
16 -8.1826 2.00000
17 -7.9183 2.00000
18 -7.6349 2.00000
19 -7.1333 2.00000
20 -6.8273 2.00000
21 -6.7090 2.00000
22 -6.5334 2.00000
23 -6.4628 2.00002
24 -6.1405 2.03332
25 -5.9527 1.98271
26 -0.0001 0.00000
27 0.1337 0.00000
28 0.5409 0.00000
29 0.6469 0.00000
30 0.7553 0.00000
31 0.8784 0.00000
32 1.2659 0.00000
33 1.4264 0.00000
34 1.6472 0.00000
35 1.7085 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2037 2.00000
2 -24.0104 2.00000
3 -23.6687 2.00000
4 -23.3298 2.00000
5 -14.0782 2.00000
6 -13.3731 2.00000
7 -12.6570 2.00000
8 -11.6122 2.00000
9 -10.5555 2.00000
10 -9.7468 2.00000
11 -9.4470 2.00000
12 -9.2886 2.00000
13 -9.0022 2.00000
14 -8.5996 2.00000
15 -8.4606 2.00000
16 -8.1851 2.00000
17 -7.9203 2.00000
18 -7.6333 2.00000
19 -7.1306 2.00000
20 -6.8262 2.00000
21 -6.7091 2.00000
22 -6.5378 2.00000
23 -6.4581 2.00003
24 -6.1477 2.03040
25 -5.9423 1.95416
26 -0.0399 0.00000
27 0.1246 0.00000
28 0.5053 0.00000
29 0.6225 0.00000
30 0.8762 0.00000
31 1.0089 0.00000
32 1.0684 0.00000
33 1.4499 0.00000
34 1.5796 0.00000
35 1.6642 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2035 2.00000
2 -24.0105 2.00000
3 -23.6686 2.00000
4 -23.3298 2.00000
5 -14.0787 2.00000
6 -13.3731 2.00000
7 -12.6557 2.00000
8 -11.6123 2.00000
9 -10.5581 2.00000
10 -9.7469 2.00000
11 -9.4471 2.00000
12 -9.2872 2.00000
13 -9.0017 2.00000
14 -8.5998 2.00000
15 -8.4595 2.00000
16 -8.1841 2.00000
17 -7.9185 2.00000
18 -7.6349 2.00000
19 -7.1325 2.00000
20 -6.8243 2.00000
21 -6.7087 2.00000
22 -6.5336 2.00000
23 -6.4619 2.00002
24 -6.1480 2.03029
25 -5.9472 1.96823
26 -0.0028 0.00000
27 0.1327 0.00000
28 0.5078 0.00000
29 0.6100 0.00000
30 0.7412 0.00000
31 1.0074 0.00000
32 1.1985 0.00000
33 1.4577 0.00000
34 1.5756 0.00000
35 1.6526 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2037 2.00000
2 -24.0104 2.00000
3 -23.6686 2.00000
4 -23.3298 2.00000
5 -14.0782 2.00000
6 -13.3731 2.00000
7 -12.6571 2.00000
8 -11.6121 2.00000
9 -10.5549 2.00000
10 -9.7462 2.00000
11 -9.4491 2.00000
12 -9.2883 2.00000
13 -9.0014 2.00000
14 -8.5996 2.00000
15 -8.4604 2.00000
16 -8.1843 2.00000
17 -7.9206 2.00000
18 -7.6331 2.00000
19 -7.1327 2.00000
20 -6.8266 2.00000
21 -6.7089 2.00000
22 -6.5371 2.00000
23 -6.4604 2.00002
24 -6.1404 2.03336
25 -5.9477 1.96954
26 0.0117 0.00000
27 0.1518 0.00000
28 0.5620 0.00000
29 0.6885 0.00000
30 0.8140 0.00000
31 0.9706 0.00000
32 1.1585 0.00000
33 1.3024 0.00000
34 1.4907 0.00000
35 1.6139 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2037 2.00000
2 -24.0104 2.00000
3 -23.6686 2.00000
4 -23.3298 2.00000
5 -14.0783 2.00000
6 -13.3729 2.00000
7 -12.6572 2.00000
8 -11.6124 2.00000
9 -10.5551 2.00000
10 -9.7470 2.00000
11 -9.4473 2.00000
12 -9.2893 2.00000
13 -9.0010 2.00000
14 -8.5989 2.00000
15 -8.4607 2.00000
16 -8.1857 2.00000
17 -7.9208 2.00000
18 -7.6331 2.00000
19 -7.1319 2.00000
20 -6.8238 2.00000
21 -6.7086 2.00000
22 -6.5373 2.00000
23 -6.4599 2.00002
24 -6.1481 2.03023
25 -5.9422 1.95389
26 -0.0075 0.00000
27 0.1630 0.00000
28 0.5390 0.00000
29 0.6569 0.00000
30 0.8152 0.00000
31 1.0257 0.00000
32 1.1340 0.00000
33 1.2604 0.00000
34 1.5252 0.00000
35 1.6499 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2035 2.00000
2 -24.0104 2.00000
3 -23.6686 2.00000
4 -23.3299 2.00000
5 -14.0787 2.00000
6 -13.3731 2.00000
7 -12.6558 2.00000
8 -11.6121 2.00000
9 -10.5574 2.00000
10 -9.7463 2.00000
11 -9.4491 2.00000
12 -9.2869 2.00000
13 -9.0009 2.00000
14 -8.5996 2.00000
15 -8.4591 2.00000
16 -8.1832 2.00000
17 -7.9187 2.00000
18 -7.6350 2.00000
19 -7.1346 2.00000
20 -6.8249 2.00000
21 -6.7087 2.00000
22 -6.5333 2.00000
23 -6.4643 2.00002
24 -6.1406 2.03328
25 -5.9524 1.98209
26 0.0235 0.00000
27 0.1876 0.00000
28 0.5830 0.00000
29 0.6437 0.00000
30 0.7822 0.00000
31 0.9792 0.00000
32 1.2287 0.00000
33 1.3013 0.00000
34 1.4408 0.00000
35 1.6481 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2031 2.00000
2 -24.0101 2.00000
3 -23.6683 2.00000
4 -23.3294 2.00000
5 -14.0781 2.00000
6 -13.3727 2.00000
7 -12.6569 2.00000
8 -11.6119 2.00000
9 -10.5542 2.00000
10 -9.7462 2.00000
11 -9.4491 2.00000
12 -9.2886 2.00000
13 -9.0000 2.00000
14 -8.5984 2.00000
15 -8.4599 2.00000
16 -8.1843 2.00000
17 -7.9207 2.00000
18 -7.6324 2.00000
19 -7.1334 2.00000
20 -6.8237 2.00000
21 -6.7080 2.00000
22 -6.5365 2.00000
23 -6.4618 2.00002
24 -6.1399 2.03357
25 -5.9471 1.96801
26 0.0439 0.00000
27 0.1891 0.00000
28 0.5415 0.00000
29 0.6686 0.00000
30 0.9117 0.00000
31 1.0873 0.00000
32 1.1326 0.00000
33 1.2972 0.00000
34 1.4018 0.00000
35 1.5803 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
13.680 -16.761 -0.037 -0.015 0.006 0.047 0.019 -0.008
-16.761 20.567 0.048 0.019 -0.008 -0.060 -0.024 0.010
-0.037 0.048 -10.248 0.023 -0.044 12.658 -0.031 0.059
-0.015 0.019 0.023 -10.257 0.068 -0.031 12.671 -0.090
0.006 -0.008 -0.044 0.068 -10.332 0.059 -0.090 12.770
0.047 -0.060 12.658 -0.031 0.059 -15.555 0.042 -0.080
0.019 -0.024 -0.031 12.671 -0.090 0.042 -15.572 0.121
-0.008 0.010 0.059 -0.090 12.770 -0.080 0.121 -15.706
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.129 0.051 -0.021 0.052 0.021 -0.008
0.578 0.140 0.121 0.048 -0.020 0.023 0.009 -0.004
0.129 0.121 2.278 -0.045 0.089 0.284 -0.032 0.061
0.051 0.048 -0.045 2.308 -0.136 -0.032 0.299 -0.093
-0.021 -0.020 0.089 -0.136 2.445 0.061 -0.093 0.398
0.052 0.023 0.284 -0.032 0.061 0.040 -0.009 0.017
0.021 0.009 -0.032 0.299 -0.093 -0.009 0.045 -0.026
-0.008 -0.004 0.061 -0.093 0.398 0.017 -0.026 0.073
------------------------ 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 -30.42846 924.01072 -34.88079 -9.38839 -145.94965 -596.79823
Hartree 723.02606 1352.11391 753.37829 -40.54470 -85.62507 -429.76283
E(xc) -204.16952 -203.43163 -204.33922 0.17686 -0.14486 -0.29294
Local -1272.99595 -2827.95273 -1311.97334 62.55332 225.00506 1014.15141
n-local 16.64725 16.65214 16.02371 0.25025 -0.38551 -0.29483
augment 7.28399 6.35766 8.13319 -0.78125 0.33423 0.44218
Kinetic 749.82660 721.47277 763.02342 -12.13189 6.77956 12.28021
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2769744 -3.2440911 -3.1016918 0.1341945 0.0137611 -0.2750331
in kB -5.2502942 -5.1976092 -4.9694603 0.2150034 0.0220477 -0.4406518
external PRESSURE = -5.1391212 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.168E+03 0.505E+02 0.455E+02 -.184E+03 -.565E+02 -.249E+01 0.153E+02 0.604E+01 0.682E-04 -.256E-03 0.445E-03
-.155E+02 -.403E+02 0.128E+03 -.162E+00 0.356E+02 -.138E+03 0.157E+02 0.464E+01 0.104E+02 0.791E-03 0.309E-03 0.292E-03
0.165E+02 0.648E+02 -.159E+03 -.512E+01 -.690E+02 0.174E+03 -.114E+02 0.421E+01 -.151E+02 0.788E-04 -.432E-03 0.193E-03
0.104E+03 -.142E+03 0.514E+02 -.133E+03 0.137E+03 -.747E+02 0.284E+02 0.508E+01 0.232E+02 -.598E-03 0.584E-03 -.223E-04
0.100E+03 0.142E+03 -.258E+01 -.103E+03 -.145E+03 0.231E+01 0.263E+01 0.231E+01 0.264E+00 -.165E-03 -.158E-03 0.401E-03
-.159E+03 0.601E+02 0.316E+02 0.162E+03 -.609E+02 -.316E+02 -.384E+01 0.736E+00 0.208E-01 0.655E-03 -.920E-03 0.452E-03
0.864E+02 -.463E+02 -.141E+03 -.882E+02 0.481E+02 0.144E+03 0.180E+01 -.192E+01 -.238E+01 -.950E-04 0.295E-03 -.200E-03
-.443E+02 -.142E+03 0.476E+02 0.450E+02 0.146E+03 -.477E+02 -.801E+00 -.319E+01 0.146E+00 0.168E-03 0.128E-02 0.106E-04
0.554E+01 0.446E+02 -.233E+02 -.534E+01 -.472E+02 0.249E+02 -.196E+00 0.273E+01 -.159E+01 -.348E-04 -.759E-04 0.522E-04
0.440E+02 0.162E+02 0.267E+02 -.464E+02 -.161E+02 -.286E+02 0.248E+01 -.427E-01 0.191E+01 -.441E-04 -.423E-04 0.672E-04
-.303E+02 0.276E+02 0.355E+02 0.316E+02 -.293E+02 -.379E+02 -.130E+01 0.168E+01 0.239E+01 0.621E-04 -.106E-03 -.812E-05
-.441E+02 -.200E+00 -.273E+02 0.462E+02 0.791E+00 0.296E+02 -.206E+01 -.586E+00 -.229E+01 0.655E-04 -.496E-04 0.686E-04
0.488E+02 -.338E+00 -.181E+02 -.520E+02 -.420E-01 0.185E+02 0.316E+01 0.324E+00 -.327E+00 -.500E-04 0.147E-04 0.197E-04
-.950E+01 -.188E+02 -.452E+02 0.109E+02 0.198E+02 0.478E+02 -.141E+01 -.102E+01 -.262E+01 -.667E-05 0.570E-04 0.396E-04
0.240E+02 -.289E+02 0.222E+02 -.266E+02 0.301E+02 -.231E+02 0.265E+01 -.135E+01 0.897E+00 0.232E-04 0.119E-03 0.186E-04
-.303E+02 -.198E+02 0.284E+02 0.326E+02 0.205E+02 -.304E+02 -.227E+01 -.684E+00 0.205E+01 0.184E-05 0.105E-03 -.167E-04
-.215E+02 -.285E+02 -.248E+02 0.223E+02 0.296E+02 0.276E+02 -.835E+00 -.108E+01 -.271E+01 -.171E-04 0.107E-03 0.283E-04
-.570E+02 -.777E+02 -.326E+00 0.633E+02 0.833E+02 -.417E-01 -.620E+01 -.560E+01 0.433E+00 -.284E-03 -.133E-03 0.397E-04
-----------------------------------------------------------------------------------------------
-.240E+02 -.215E+02 -.208E+02 0.142E-13 -.284E-13 -.520E-13 0.240E+02 0.215E+02 0.208E+02 0.619E-03 0.694E-03 0.188E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63936 2.53468 4.90463 -0.007243 0.003556 -0.017987
5.28950 4.85838 3.69931 0.007543 0.002481 -0.018947
3.19182 3.61455 6.91647 -0.039028 0.041145 -0.024308
2.67391 6.15343 6.01978 -0.058031 0.065293 -0.074984
3.28387 2.39536 5.81882 0.010488 0.000800 -0.007919
5.86269 3.44155 4.29890 -0.027389 -0.061125 0.016622
2.51129 5.07760 7.26088 -0.020498 -0.046848 0.046459
5.51056 6.48875 3.62089 -0.100210 0.035448 -0.022433
3.37622 1.10808 6.56356 0.000806 0.058153 -0.020800
2.09488 2.41816 4.91421 0.047979 0.012848 0.046903
6.47120 2.66369 3.18869 0.007430 0.008775 0.009488
6.84468 3.72945 5.38563 -0.010227 0.005931 -0.015440
1.04279 4.91348 7.41769 0.016668 -0.054317 0.030238
3.18190 5.56914 8.49864 -0.019501 0.001686 -0.034918
4.23357 7.14043 3.19310 0.078994 -0.085054 0.025524
6.59038 6.81264 2.64921 0.039431 0.027627 -0.035212
5.89781 7.01751 4.96660 -0.018471 0.010427 0.032870
3.40443 6.78828 5.99358 0.091259 -0.026827 0.064845
-----------------------------------------------------------------------------------
total drift: 0.025705 -0.026583 0.006927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4039756395 eV
energy without entropy= -90.4236312452 energy(sigma->0) = -90.41052751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.234 2.973 0.005 4.213
3 1.237 2.970 0.005 4.212
4 1.243 2.951 0.010 4.204
5 0.670 0.954 0.306 1.931
6 0.670 0.957 0.309 1.936
7 0.674 0.960 0.299 1.933
8 0.686 0.979 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.598
User time (sec): 159.706
System time (sec): 0.892
Elapsed time (sec): 160.791
Maximum memory used (kb): 894596.
Average memory used (kb): N/A
Minor page faults: 169979
Major page faults: 0
Voluntary context switches: 4066