./iterations/neb0_image03_iter166_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 04:13:58
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 0.460 0.260 0.493- 5 1.63 6 1.64
2 0.528 0.492 0.374- 6 1.64 8 1.65
3 0.309 0.350 0.699- 5 1.64 7 1.65
4 0.325 0.607 0.616- 18 0.98 7 1.66
5 0.325 0.235 0.583- 9 1.49 10 1.49 1 1.63 3 1.64
6 0.582 0.349 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.263 0.505 0.730- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.556 0.655 0.366- 17 1.49 15 1.49 16 1.50 2 1.65
9 0.338 0.103 0.648- 5 1.49
10 0.207 0.240 0.492- 5 1.49
11 0.641 0.272 0.320- 6 1.48
12 0.684 0.374 0.539- 6 1.49
13 0.114 0.517 0.726- 7 1.49
14 0.321 0.538 0.863- 7 1.49
15 0.429 0.723 0.328- 8 1.49
16 0.659 0.681 0.260- 8 1.50
17 0.607 0.708 0.495- 8 1.49
18 0.261 0.664 0.567- 4 0.98
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.459829630 0.259653070 0.493323150
0.528457350 0.492481120 0.373805520
0.309175060 0.349808000 0.698766200
0.324553730 0.607345230 0.615553770
0.325024240 0.235246050 0.582561560
0.582474280 0.349171770 0.432331450
0.262898190 0.505103880 0.730350050
0.556452120 0.654572350 0.365512290
0.337938990 0.102546390 0.648387250
0.206951150 0.239853940 0.491889640
0.640602390 0.271978690 0.319611520
0.684016990 0.374132170 0.538928430
0.113921590 0.516654840 0.726172570
0.321111070 0.538086690 0.863251770
0.429314200 0.723125900 0.328427850
0.659073330 0.681027020 0.259902960
0.607462130 0.707926120 0.494832640
0.260829760 0.663804830 0.567449190
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)
0.45982963 0.25965307 0.49332315
0.52845735 0.49248112 0.37380552
0.30917506 0.34980800 0.69876620
0.32455373 0.60734523 0.61555377
0.32502424 0.23524605 0.58256156
0.58247428 0.34917177 0.43233145
0.26289819 0.50510388 0.73035005
0.55645212 0.65457235 0.36551229
0.33793899 0.10254639 0.64838725
0.20695115 0.23985394 0.49188964
0.64060239 0.27197869 0.31961152
0.68401699 0.37413217 0.53892843
0.11392159 0.51665484 0.72617257
0.32111107 0.53808669 0.86325177
0.42931420 0.72312590 0.32842785
0.65907333 0.68102702 0.25990296
0.60746213 0.70792612 0.49483264
0.26082976 0.66380483 0.56744919
position of ions in cartesian coordinates (Angst):
4.59829630 2.59653070 4.93323150
5.28457350 4.92481120 3.73805520
3.09175060 3.49808000 6.98766200
3.24553730 6.07345230 6.15553770
3.25024240 2.35246050 5.82561560
5.82474280 3.49171770 4.32331450
2.62898190 5.05103880 7.30350050
5.56452120 6.54572350 3.65512290
3.37938990 1.02546390 6.48387250
2.06951150 2.39853940 4.91889640
6.40602390 2.71978690 3.19611520
6.84016990 3.74132170 5.38928430
1.13921590 5.16654840 7.26172570
3.21111070 5.38086690 8.63251770
4.29314200 7.23125900 3.28427850
6.59073330 6.81027020 2.59902960
6.07462130 7.07926120 4.94832640
2.60829760 6.63804830 5.67449190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4065 (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) : 0.3644653E+03 (-0.1432136E+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 = 888.39261600
-Hartree energ DENC = -2683.16516932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81584453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00528853
eigenvalues EBANDS = -273.29747339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.46534728 eV
energy without entropy = 364.47063581 energy(sigma->0) = 364.46711013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3642905E+03 (-0.3539922E+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 = 888.39261600
-Hartree energ DENC = -2683.16516932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81584453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00346134
eigenvalues EBANDS = -637.59676062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.17480992 eV
energy without entropy = 0.17134858 energy(sigma->0) = 0.17365614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9633896E+02 (-0.9603903E+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 = 888.39261600
-Hartree energ DENC = -2683.16516932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81584453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02564795
eigenvalues EBANDS = -733.95790531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.16414816 eV
energy without entropy = -96.18979611 energy(sigma->0) = -96.17269748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4083515E+01 (-0.4073653E+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 = 888.39261600
-Hartree energ DENC = -2683.16516932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81584453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02926434
eigenvalues EBANDS = -738.04503634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24766280 eV
energy without entropy = -100.27692714 energy(sigma->0) = -100.25741758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8020579E-01 (-0.8016997E-01)
number of electron 50.0000119 magnetization
augmentation part 2.6708874 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22215E+01
rms(prec ) = 0.27340E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2683.16516932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81584453
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02895051
eigenvalues EBANDS = -738.12492830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32786859 eV
energy without entropy = -100.35681910 energy(sigma->0) = -100.33751876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8614067E+01 (-0.3090080E+01)
number of electron 50.0000102 magnetization
augmentation part 2.1105474 magnetization
Broyden mixing:
rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01
rms(prec ) = 0.13037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1701
1.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2786.56947739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55518812
PAW double counting = 3105.90815698 -3044.32113317
entropy T*S EENTRO = 0.03261820
eigenvalues EBANDS = -631.34692157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71380163 eV
energy without entropy = -91.74641983 energy(sigma->0) = -91.72467436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8400579E+00 (-0.1817697E+00)
number of electron 50.0000100 magnetization
augmentation part 2.0233698 magnetization
Broyden mixing:
rms(total) = 0.48369E+00 rms(broyden)= 0.48362E+00
rms(prec ) = 0.59247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1346 1.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2813.49483045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66484904
PAW double counting = 4733.29584306 -4671.82196643
entropy T*S EENTRO = 0.03146937
eigenvalues EBANDS = -605.57687556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87374378 eV
energy without entropy = -90.90521315 energy(sigma->0) = -90.88423357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3974043E+00 (-0.5414608E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0449855 magnetization
Broyden mixing:
rms(total) = 0.16847E+00 rms(broyden)= 0.16845E+00
rms(prec ) = 0.23378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
2.1782 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2829.04498591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91338522
PAW double counting = 5452.50962670 -5391.03967668
entropy T*S EENTRO = 0.02736465
eigenvalues EBANDS = -590.86982064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47633947 eV
energy without entropy = -90.50370412 energy(sigma->0) = -90.48546102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9695438E-01 (-0.1382087E-01)
number of electron 50.0000099 magnetization
augmentation part 2.0497733 magnetization
Broyden mixing:
rms(total) = 0.43782E-01 rms(broyden)= 0.43756E-01
rms(prec ) = 0.90904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
2.3459 1.1308 1.1308 1.2982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2845.14262964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93357874
PAW double counting = 5749.87744181 -5688.46203405
entropy T*S EENTRO = 0.02506324
eigenvalues EBANDS = -575.63857238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37938509 eV
energy without entropy = -90.40444833 energy(sigma->0) = -90.38773950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7701268E-02 (-0.4537581E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0389119 magnetization
Broyden mixing:
rms(total) = 0.33989E-01 rms(broyden)= 0.33975E-01
rms(prec ) = 0.61220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
2.2985 2.2985 0.9677 1.1941 1.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2853.23394940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27645106
PAW double counting = 5783.45459035 -5722.05535482
entropy T*S EENTRO = 0.02432207
eigenvalues EBANDS = -567.86551027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37168382 eV
energy without entropy = -90.39600589 energy(sigma->0) = -90.37979118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.5677078E-02 (-0.1740000E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0473200 magnetization
Broyden mixing:
rms(total) = 0.20556E-01 rms(broyden)= 0.20543E-01
rms(prec ) = 0.38339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
2.4404 2.4404 1.1502 1.1502 0.9304 1.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2855.07903829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21744480
PAW double counting = 5712.57748622 -5651.12701486
entropy T*S EENTRO = 0.02457730
eigenvalues EBANDS = -566.01858326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37736090 eV
energy without entropy = -90.40193820 energy(sigma->0) = -90.38555333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5042401E-03 (-0.4572225E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0451015 magnetization
Broyden mixing:
rms(total) = 0.15052E-01 rms(broyden)= 0.15051E-01
rms(prec ) = 0.27094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5445
2.6898 2.6898 0.9402 1.1899 1.1899 1.0558 1.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2857.84714070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32988693
PAW double counting = 5730.65200857 -5669.20683153
entropy T*S EENTRO = 0.02383438
eigenvalues EBANDS = -563.35738998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37786514 eV
energy without entropy = -90.40169952 energy(sigma->0) = -90.38580993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4108333E-02 (-0.6973434E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0415829 magnetization
Broyden mixing:
rms(total) = 0.10950E-01 rms(broyden)= 0.10937E-01
rms(prec ) = 0.18402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
3.0026 2.3114 1.7692 1.1670 1.1670 0.9591 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2859.47208287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35416581
PAW double counting = 5726.52944754 -5665.07995400
entropy T*S EENTRO = 0.02234495
eigenvalues EBANDS = -561.76366210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38197347 eV
energy without entropy = -90.40431843 energy(sigma->0) = -90.38942179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2548558E-02 (-0.1090283E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0413990 magnetization
Broyden mixing:
rms(total) = 0.82551E-02 rms(broyden)= 0.82538E-02
rms(prec ) = 0.13128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.3343 2.5477 2.2768 1.1704 1.1704 1.0200 0.9414 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2860.39866849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37759473
PAW double counting = 5731.38305986 -5669.93145882
entropy T*S EENTRO = 0.02177093
eigenvalues EBANDS = -560.86458744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38452203 eV
energy without entropy = -90.40629296 energy(sigma->0) = -90.39177901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2463177E-02 (-0.9602790E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0419746 magnetization
Broyden mixing:
rms(total) = 0.27591E-02 rms(broyden)= 0.27540E-02
rms(prec ) = 0.58066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7388
5.1131 2.6573 2.1907 0.9813 0.9813 1.3088 1.1410 1.1410 0.9364 0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2860.96475536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37606006
PAW double counting = 5723.82542828 -5662.37145741
entropy T*S EENTRO = 0.02117432
eigenvalues EBANDS = -560.30120230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38698521 eV
energy without entropy = -90.40815953 energy(sigma->0) = -90.39404332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1805100E-02 (-0.3080451E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0424967 magnetization
Broyden mixing:
rms(total) = 0.28919E-02 rms(broyden)= 0.28898E-02
rms(prec ) = 0.47988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
5.7931 2.9162 2.2450 1.7862 0.9759 0.9759 1.1975 1.1975 1.0895 0.9327
0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2860.95603239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36670953
PAW double counting = 5721.08423247 -5659.62954962
entropy T*S EENTRO = 0.02083517
eigenvalues EBANDS = -560.30275266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38879031 eV
energy without entropy = -90.40962548 energy(sigma->0) = -90.39573537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1209942E-02 (-0.1276221E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0428716 magnetization
Broyden mixing:
rms(total) = 0.25644E-02 rms(broyden)= 0.25628E-02
rms(prec ) = 0.37920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8253
6.2809 3.0354 2.2759 2.1186 0.9988 0.9988 1.1601 1.1601 1.1974 0.8611
0.9084 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2860.94972670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36135924
PAW double counting = 5722.13464565 -5660.67971408
entropy T*S EENTRO = 0.02032910
eigenvalues EBANDS = -560.30466066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39000025 eV
energy without entropy = -90.41032935 energy(sigma->0) = -90.39677662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2986931E-03 (-0.1259598E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0425142 magnetization
Broyden mixing:
rms(total) = 0.12473E-02 rms(broyden)= 0.12451E-02
rms(prec ) = 0.21873E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
6.7021 3.2437 2.3169 2.3169 1.0154 1.0154 1.0746 1.0746 1.1935 1.1935
1.1685 0.8876 0.8240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2860.99973068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36336513
PAW double counting = 5724.04113217 -5662.58721171
entropy T*S EENTRO = 0.01998801
eigenvalues EBANDS = -560.25560906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39029894 eV
energy without entropy = -90.41028696 energy(sigma->0) = -90.39696162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2258309E-03 (-0.6171218E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0422226 magnetization
Broyden mixing:
rms(total) = 0.87289E-03 rms(broyden)= 0.87118E-03
rms(prec ) = 0.15942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8819
7.4982 3.7242 2.5330 2.2572 1.0040 1.0040 1.2236 1.2236 1.1128 1.1128
0.9943 0.9351 0.8621 0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2861.00066196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36343835
PAW double counting = 5724.84541168 -5663.39176049
entropy T*S EENTRO = 0.01966350
eigenvalues EBANDS = -560.25438305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39052478 eV
energy without entropy = -90.41018827 energy(sigma->0) = -90.39707927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6300833E-04 (-0.1658727E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0421324 magnetization
Broyden mixing:
rms(total) = 0.92601E-03 rms(broyden)= 0.92546E-03
rms(prec ) = 0.15691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9580
8.1359 4.2417 2.5290 2.5290 1.4802 1.1108 1.1108 0.9794 0.9794 1.2973
1.1682 1.1682 1.0014 0.9145 0.7246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2861.01548938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36443946
PAW double counting = 5725.35988590 -5663.90648220
entropy T*S EENTRO = 0.01946461
eigenvalues EBANDS = -560.24017337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39058778 eV
energy without entropy = -90.41005239 energy(sigma->0) = -90.39707599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 556
total energy-change (2. order) :-0.4875083E-04 (-0.2592730E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0422186 magnetization
Broyden mixing:
rms(total) = 0.91210E-03 rms(broyden)= 0.91121E-03
rms(prec ) = 0.14207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0003
8.7391 4.7447 2.6604 2.3650 1.7868 1.7868 1.0218 1.0218 0.9981 0.9981
1.1573 1.1573 0.9416 0.9553 0.9553 0.7157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2860.98513080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36304590
PAW double counting = 5724.70153331 -5663.24792821
entropy T*S EENTRO = 0.01919580
eigenvalues EBANDS = -560.26911974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39063653 eV
energy without entropy = -90.40983234 energy(sigma->0) = -90.39703514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1811938E-04 (-0.1711178E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0422547 magnetization
Broyden mixing:
rms(total) = 0.39762E-03 rms(broyden)= 0.39602E-03
rms(prec ) = 0.77983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0623
9.4300 5.3722 2.9238 2.6732 2.1501 1.6291 1.0179 1.0179 0.9791 0.9791
1.1570 1.1570 1.0145 1.0145 0.9424 0.8005 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2860.98665965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36386024
PAW double counting = 5724.05777612 -5662.60411408
entropy T*S EENTRO = 0.01897266
eigenvalues EBANDS = -560.26825714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39065465 eV
energy without entropy = -90.40962731 energy(sigma->0) = -90.39697887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6468872E-07 (-0.1733638E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0422547 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 888.39261600
-Hartree energ DENC = -2860.96696291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36309131
PAW double counting = 5723.48454337 -5662.03062147
entropy T*S EENTRO = 0.01874758
eigenvalues EBANDS = -560.28721980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39065472 eV
energy without entropy = -90.40940229 energy(sigma->0) = -90.39690391
--------------------------------------------------------------------------------------------------------
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 -79.6493 2 -79.5622 3 -79.6049 4 -79.6955 5 -93.0505
6 -93.0314 7 -93.0377 8 -92.6221 9 -39.6159 10 -39.5631
11 -39.5430 12 -39.5807 13 -39.6537 14 -39.6009 15 -39.6462
16 -39.5043 17 -39.5527 18 -43.9762
E-fermi : -5.7213 XC(G=0): -2.6587 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2171 2.00000
2 -23.9596 2.00000
3 -23.6042 2.00000
4 -23.2889 2.00000
5 -14.0499 2.00000
6 -13.2964 2.00000
7 -12.4966 2.00000
8 -11.4907 2.00000
9 -10.4441 2.00000
10 -9.9316 2.00000
11 -9.3927 2.00000
12 -9.1972 2.00000
13 -8.9756 2.00000
14 -8.7444 2.00000
15 -8.2120 2.00000
16 -8.0744 2.00000
17 -7.8034 2.00000
18 -7.4956 2.00000
19 -7.2318 2.00000
20 -6.9557 2.00000
21 -6.6625 2.00000
22 -6.3674 2.00005
23 -6.2716 2.00070
24 -6.0895 2.02580
25 -5.8774 1.96983
26 -0.0952 0.00000
27 0.2261 0.00000
28 0.5378 0.00000
29 0.6608 0.00000
30 0.7448 0.00000
31 1.1565 0.00000
32 1.4411 0.00000
33 1.5093 0.00000
34 1.6547 0.00000
35 1.6713 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2176 2.00000
2 -23.9601 2.00000
3 -23.6047 2.00000
4 -23.2894 2.00000
5 -14.0501 2.00000
6 -13.2968 2.00000
7 -12.4970 2.00000
8 -11.4913 2.00000
9 -10.4429 2.00000
10 -9.9330 2.00000
11 -9.3947 2.00000
12 -9.1971 2.00000
13 -8.9746 2.00000
14 -8.7453 2.00000
15 -8.2126 2.00000
16 -8.0747 2.00000
17 -7.8041 2.00000
18 -7.4957 2.00000
19 -7.2336 2.00000
20 -6.9570 2.00000
21 -6.6633 2.00000
22 -6.3689 2.00005
23 -6.2730 2.00068
24 -6.0857 2.02717
25 -5.8826 1.98347
26 0.0472 0.00000
27 0.2784 0.00000
28 0.5057 0.00000
29 0.6097 0.00000
30 0.7460 0.00000
31 0.9636 0.00000
32 1.2959 0.00000
33 1.4290 0.00000
34 1.6609 0.00000
35 1.7442 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2176 2.00000
2 -23.9601 2.00000
3 -23.6047 2.00000
4 -23.2893 2.00000
5 -14.0497 2.00000
6 -13.2967 2.00000
7 -12.4982 2.00000
8 -11.4914 2.00000
9 -10.4410 2.00000
10 -9.9327 2.00000
11 -9.3956 2.00000
12 -9.2003 2.00000
13 -8.9740 2.00000
14 -8.7421 2.00000
15 -8.2130 2.00000
16 -8.0770 2.00000
17 -7.8058 2.00000
18 -7.4971 2.00000
19 -7.2313 2.00000
20 -6.9592 2.00000
21 -6.6611 2.00000
22 -6.3682 2.00005
23 -6.2677 2.00077
24 -6.0929 2.02458
25 -5.8752 1.96381
26 -0.0580 0.00000
27 0.2666 0.00000
28 0.4876 0.00000
29 0.6746 0.00000
30 0.9231 0.00000
31 1.0393 0.00000
32 1.1201 0.00000
33 1.5654 0.00000
34 1.6347 0.00000
35 1.6967 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2177 2.00000
2 -23.9601 2.00000
3 -23.6046 2.00000
4 -23.2893 2.00000
5 -14.0502 2.00000
6 -13.2965 2.00000
7 -12.4972 2.00000
8 -11.4914 2.00000
9 -10.4440 2.00000
10 -9.9321 2.00000
11 -9.3936 2.00000
12 -9.1984 2.00000
13 -8.9742 2.00000
14 -8.7466 2.00000
15 -8.2098 2.00000
16 -8.0771 2.00000
17 -7.8038 2.00000
18 -7.4961 2.00000
19 -7.2344 2.00000
20 -6.9561 2.00000
21 -6.6614 2.00000
22 -6.3681 2.00005
23 -6.2729 2.00068
24 -6.0906 2.02542
25 -5.8782 1.97202
26 -0.0479 0.00000
27 0.2395 0.00000
28 0.5199 0.00000
29 0.6960 0.00000
30 0.7466 0.00000
31 1.1037 0.00000
32 1.2765 0.00000
33 1.4999 0.00000
34 1.5227 0.00000
35 1.7447 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
2 -23.9601 2.00000
3 -23.6046 2.00000
4 -23.2894 2.00000
5 -14.0498 2.00000
6 -13.2966 2.00000
7 -12.4982 2.00000
8 -11.4917 2.00000
9 -10.4395 2.00000
10 -9.9335 2.00000
11 -9.3972 2.00000
12 -9.1996 2.00000
13 -8.9725 2.00000
14 -8.7425 2.00000
15 -8.2131 2.00000
16 -8.0770 2.00000
17 -7.8059 2.00000
18 -7.4966 2.00000
19 -7.2322 2.00000
20 -6.9597 2.00000
21 -6.6610 2.00000
22 -6.3687 2.00005
23 -6.2684 2.00076
24 -6.0884 2.02621
25 -5.8796 1.97582
26 0.0626 0.00000
27 0.3067 0.00000
28 0.5498 0.00000
29 0.6072 0.00000
30 0.8156 0.00000
31 1.0277 0.00000
32 1.1779 0.00000
33 1.3640 0.00000
34 1.4642 0.00000
35 1.6769 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2175 2.00000
2 -23.9600 2.00000
3 -23.6047 2.00000
4 -23.2894 2.00000
5 -14.0498 2.00000
6 -13.2964 2.00000
7 -12.4984 2.00000
8 -11.4915 2.00000
9 -10.4405 2.00000
10 -9.9328 2.00000
11 -9.3961 2.00000
12 -9.2009 2.00000
13 -8.9718 2.00000
14 -8.7437 2.00000
15 -8.2101 2.00000
16 -8.0793 2.00000
17 -7.8055 2.00000
18 -7.4970 2.00000
19 -7.2330 2.00000
20 -6.9588 2.00000
21 -6.6594 2.00000
22 -6.3684 2.00005
23 -6.2684 2.00076
24 -6.0932 2.02448
25 -5.8752 1.96364
26 -0.0462 0.00000
27 0.2806 0.00000
28 0.5434 0.00000
29 0.7005 0.00000
30 0.8440 0.00000
31 1.0615 0.00000
32 1.2635 0.00000
33 1.3907 0.00000
34 1.5464 0.00000
35 1.6345 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2175 2.00000
2 -23.9601 2.00000
3 -23.6046 2.00000
4 -23.2894 2.00000
5 -14.0502 2.00000
6 -13.2965 2.00000
7 -12.4973 2.00000
8 -11.4913 2.00000
9 -10.4425 2.00000
10 -9.9330 2.00000
11 -9.3950 2.00000
12 -9.1977 2.00000
13 -8.9727 2.00000
14 -8.7468 2.00000
15 -8.2099 2.00000
16 -8.0771 2.00000
17 -7.8038 2.00000
18 -7.4954 2.00000
19 -7.2353 2.00000
20 -6.9565 2.00000
21 -6.6617 2.00000
22 -6.3690 2.00005
23 -6.2735 2.00067
24 -6.0858 2.02716
25 -5.8827 1.98376
26 0.0517 0.00000
27 0.2914 0.00000
28 0.5547 0.00000
29 0.6531 0.00000
30 0.8103 0.00000
31 1.0093 0.00000
32 1.2450 0.00000
33 1.3950 0.00000
34 1.4837 0.00000
35 1.6604 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2171 2.00000
2 -23.9597 2.00000
3 -23.6043 2.00000
4 -23.2889 2.00000
5 -14.0497 2.00000
6 -13.2961 2.00000
7 -12.4981 2.00000
8 -11.4912 2.00000
9 -10.4388 2.00000
10 -9.9334 2.00000
11 -9.3972 2.00000
12 -9.1999 2.00000
13 -8.9702 2.00000
14 -8.7436 2.00000
15 -8.2098 2.00000
16 -8.0789 2.00000
17 -7.8053 2.00000
18 -7.4956 2.00000
19 -7.2335 2.00000
20 -6.9586 2.00000
21 -6.6589 2.00000
22 -6.3685 2.00005
23 -6.2686 2.00075
24 -6.0880 2.02633
25 -5.8791 1.97438
26 0.0580 0.00000
27 0.3170 0.00000
28 0.5740 0.00000
29 0.6245 0.00000
30 0.9110 0.00000
31 1.0941 0.00000
32 1.2107 0.00000
33 1.3763 0.00000
34 1.3986 0.00000
35 1.7023 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
13.676 -16.756 -0.032 -0.014 0.006 0.040 0.018 -0.008
-16.756 20.560 0.041 0.018 -0.008 -0.051 -0.023 0.010
-0.032 0.041 -10.241 0.026 -0.049 12.649 -0.035 0.066
-0.014 0.018 0.026 -10.249 0.067 -0.035 12.659 -0.090
0.006 -0.008 -0.049 0.067 -10.325 0.066 -0.090 12.760
0.040 -0.051 12.649 -0.035 0.066 -15.541 0.047 -0.089
0.018 -0.023 -0.035 12.659 -0.090 0.047 -15.555 0.121
-0.008 0.010 0.066 -0.090 12.760 -0.089 0.121 -15.691
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.111 0.049 -0.022 0.044 0.020 -0.009
0.583 0.140 0.103 0.045 -0.019 0.020 0.009 -0.004
0.111 0.103 2.283 -0.053 0.098 0.286 -0.036 0.067
0.049 0.045 -0.053 2.310 -0.137 -0.036 0.299 -0.092
-0.022 -0.019 0.098 -0.137 2.454 0.067 -0.092 0.400
0.044 0.020 0.286 -0.036 0.067 0.041 -0.010 0.019
0.020 0.009 -0.036 0.299 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.067 -0.092 0.400 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -86.98797 947.27254 28.10597 18.81015 -155.26740 -622.81603
Hartree 673.97871 1383.92408 803.09976 11.98598 -76.92301 -460.99273
E(xc) -204.19187 -203.50446 -204.32615 -0.03656 -0.26002 -0.27469
Local -1169.72842 -2885.39731 -1420.14468 -35.68166 218.92543 1077.00973
n-local 15.73176 16.80679 16.85848 -0.37799 -0.35296 0.77798
augment 7.56282 6.50820 7.73086 0.43543 0.73162 -0.01100
Kinetic 752.95357 723.48462 758.28918 5.11016 13.29837 5.83360
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1483596 -3.3724833 -2.8535356 0.2455113 0.1520349 -0.4731346
in kB -5.0442304 -5.4033162 -4.5718700 0.3933527 0.2435869 -0.7580455
external PRESSURE = -5.0064722 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
-----------------------------------------------------------------------------------------------
-.431E+02 0.162E+03 0.537E+02 0.456E+02 -.175E+03 -.594E+02 -.243E+01 0.131E+02 0.567E+01 -.259E-02 0.635E-03 0.305E-02
-.161E+02 -.401E+02 0.131E+03 -.105E+00 0.363E+02 -.141E+03 0.162E+02 0.361E+01 0.101E+02 -.149E-02 0.180E-02 0.171E-02
0.489E+02 0.818E+02 -.164E+03 -.427E+02 -.890E+02 0.181E+03 -.624E+01 0.746E+01 -.169E+02 -.127E-02 0.332E-02 0.202E-02
-.802E+01 -.154E+03 -.179E+01 0.454E+02 0.152E+03 -.708E+00 -.376E+02 0.301E+01 0.229E+01 -.143E-02 0.259E-03 0.494E-02
0.998E+02 0.146E+03 0.392E+01 -.102E+03 -.149E+03 -.455E+01 0.246E+01 0.225E+01 0.583E+00 -.168E-02 0.749E-03 0.251E-02
-.157E+03 0.631E+02 0.334E+02 0.161E+03 -.638E+02 -.338E+02 -.398E+01 0.727E+00 0.392E+00 0.187E-02 -.311E-02 0.246E-02
0.976E+02 -.561E+02 -.138E+03 -.999E+02 0.581E+02 0.140E+03 0.221E+01 -.222E+01 -.181E+01 0.681E-04 0.324E-02 0.225E-04
-.495E+02 -.143E+03 0.492E+02 0.506E+02 0.146E+03 -.493E+02 -.115E+01 -.327E+01 0.151E-01 -.606E-03 0.542E-02 0.573E-03
0.478E+01 0.456E+02 -.205E+02 -.450E+01 -.484E+02 0.219E+02 -.288E+00 0.285E+01 -.141E+01 -.216E-03 -.154E-03 0.429E-03
0.444E+02 0.154E+02 0.274E+02 -.469E+02 -.153E+02 -.294E+02 0.249E+01 -.946E-01 0.192E+01 -.185E-03 0.264E-03 0.301E-03
-.298E+02 0.278E+02 0.363E+02 0.310E+02 -.295E+02 -.388E+02 -.124E+01 0.166E+01 0.243E+01 0.258E-05 0.605E-05 -.173E-04
-.452E+02 0.122E+01 -.265E+02 0.473E+02 -.710E+00 0.288E+02 -.213E+01 -.510E+00 -.223E+01 0.248E-03 0.105E-03 0.614E-03
0.497E+02 -.850E+01 -.124E+02 -.527E+02 0.868E+01 0.124E+02 0.309E+01 -.228E+00 0.853E-01 0.398E-03 0.328E-03 0.148E-03
-.670E+01 -.152E+02 -.471E+02 0.791E+01 0.159E+02 0.499E+02 -.126E+01 -.700E+00 -.285E+01 -.220E-03 0.175E-03 -.359E-03
0.241E+02 -.302E+02 0.213E+02 -.267E+02 0.316E+02 -.220E+02 0.263E+01 -.143E+01 0.785E+00 -.372E-03 0.840E-04 0.111E-03
-.296E+02 -.187E+02 0.302E+02 0.316E+02 0.192E+02 -.323E+02 -.210E+01 -.545E+00 0.216E+01 -.183E-03 0.985E-04 -.128E-03
-.246E+02 -.286E+02 -.236E+02 0.257E+02 0.297E+02 0.264E+02 -.105E+01 -.112E+01 -.272E+01 -.342E-03 0.105E-03 0.439E-03
0.659E+02 -.687E+02 0.448E+02 -.708E+02 0.732E+02 -.487E+02 0.508E+01 -.477E+01 0.409E+01 0.101E-02 -.126E-02 0.155E-02
-----------------------------------------------------------------------------------------------
0.254E+02 -.198E+02 -.257E+01 -.114E-12 0.568E-13 -.782E-13 -.253E+02 0.198E+02 0.256E+01 -.698E-02 0.121E-01 0.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59830 2.59653 4.93323 0.100820 0.029900 -0.077937
5.28457 4.92481 3.73806 0.001454 -0.133008 0.025055
3.09175 3.49808 6.98766 -0.065823 0.247987 0.131772
3.24554 6.07345 6.15554 -0.172978 0.332337 -0.204756
3.25024 2.35246 5.82562 -0.058766 -0.014367 -0.051087
5.82474 3.49172 4.32331 0.039772 -0.003579 -0.038944
2.62898 5.05104 7.30350 -0.009870 -0.229571 0.002829
5.56452 6.54572 3.65512 0.043556 0.088641 -0.053972
3.37939 1.02546 6.48387 -0.007698 0.041330 0.033552
2.06951 2.39854 4.91890 -0.021936 -0.011414 -0.022878
6.40602 2.71979 3.19612 0.015397 -0.040094 -0.020443
6.84017 3.74132 5.38928 -0.040843 0.004054 0.015488
1.13922 5.16655 7.26173 0.019766 -0.040166 0.087144
3.21111 5.38087 8.63252 -0.055028 0.002319 -0.059763
4.29314 7.23126 3.28428 -0.006475 -0.017142 0.012681
6.59073 6.81027 2.59903 -0.044999 0.006556 -0.005354
6.07462 7.07926 4.94833 0.003964 -0.001455 0.054800
2.60830 6.63805 5.67449 0.259686 -0.262328 0.171813
-----------------------------------------------------------------------------------
total drift: 0.017257 -0.001877 0.014928
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3906547183 eV
energy without entropy= -90.4094022941 energy(sigma->0) = -90.39690391
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.235 2.974 0.005 4.214
3 1.236 2.972 0.005 4.213
4 1.244 2.943 0.010 4.197
5 0.671 0.960 0.312 1.942
6 0.669 0.959 0.312 1.939
7 0.674 0.957 0.296 1.926
8 0.687 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.256
User time (sec): 160.404
System time (sec): 0.852
Elapsed time (sec): 161.530
Maximum memory used (kb): 891532.
Average memory used (kb): N/A
Minor page faults: 178751
Major page faults: 0
Voluntary context switches: 2995