iterations/neb0_image03_iter160_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 03:57:07
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 0.259 0.493- 6 1.63 5 1.64
2 0.526 0.492 0.375- 6 1.64 8 1.66
3 0.310 0.350 0.699- 7 1.64 5 1.65
4 0.325 0.607 0.613- 18 0.96 7 1.67
5 0.325 0.234 0.583- 10 1.48 9 1.48 1 1.64 3 1.65
6 0.581 0.349 0.433- 11 1.49 12 1.50 1 1.63 2 1.64
7 0.263 0.504 0.729- 14 1.49 13 1.49 3 1.64 4 1.67
8 0.557 0.655 0.366- 15 1.50 17 1.50 16 1.51 2 1.66
9 0.338 0.102 0.648- 5 1.48
10 0.208 0.240 0.492- 5 1.48
11 0.641 0.273 0.319- 6 1.49
12 0.684 0.374 0.539- 6 1.50
13 0.114 0.518 0.726- 7 1.49
14 0.322 0.539 0.861- 7 1.49
15 0.428 0.722 0.329- 8 1.50
16 0.660 0.680 0.260- 8 1.51
17 0.608 0.709 0.496- 8 1.50
18 0.262 0.665 0.570- 4 0.96
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)
0.459549210 0.258555390 0.493345430
0.526261210 0.491837080 0.374654230
0.309664270 0.350052910 0.699333080
0.324630150 0.607252100 0.612888560
0.324652040 0.234475890 0.583063200
0.581374690 0.348878510 0.432708230
0.263174820 0.504347300 0.729369390
0.556618220 0.654546070 0.366090150
0.337640100 0.101871780 0.648296990
0.207904550 0.239685120 0.492087030
0.640927890 0.273406710 0.319217340
0.683901680 0.374352020 0.538531650
0.114330880 0.517545520 0.725625620
0.321537650 0.539233290 0.861414110
0.428011450 0.721513180 0.328849840
0.660110830 0.680496910 0.259857030
0.608074740 0.709445280 0.495756770
0.261721810 0.665022980 0.569969150
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)
0.45954921 0.25855539 0.49334543
0.52626121 0.49183708 0.37465423
0.30966427 0.35005291 0.69933308
0.32463015 0.60725210 0.61288856
0.32465204 0.23447589 0.58306320
0.58137469 0.34887851 0.43270823
0.26317482 0.50434730 0.72936939
0.55661822 0.65454607 0.36609015
0.33764010 0.10187178 0.64829699
0.20790455 0.23968512 0.49208703
0.64092789 0.27340671 0.31921734
0.68390168 0.37435202 0.53853165
0.11433088 0.51754552 0.72562562
0.32153765 0.53923329 0.86141411
0.42801145 0.72151318 0.32884984
0.66011083 0.68049691 0.25985703
0.60807474 0.70944528 0.49575677
0.26172181 0.66502298 0.56996915
position of ions in cartesian coordinates (Angst):
4.59549210 2.58555390 4.93345430
5.26261210 4.91837080 3.74654230
3.09664270 3.50052910 6.99333080
3.24630150 6.07252100 6.12888560
3.24652040 2.34475890 5.83063200
5.81374690 3.48878510 4.32708230
2.63174820 5.04347300 7.29369390
5.56618220 6.54546070 3.66090150
3.37640100 1.01871780 6.48296990
2.07904550 2.39685120 4.92087030
6.40927890 2.73406710 3.19217340
6.83901680 3.74352020 5.38531650
1.14330880 5.17545520 7.25625620
3.21537650 5.39233290 8.61414110
4.28011450 7.21513180 3.28849840
6.60110830 6.80496910 2.59857030
6.08074740 7.09445280 4.95756770
2.61721810 6.65022980 5.69969150
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3645607E+03 (-0.1432235E+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 = 891.51299049
-Hartree energ DENC = -2686.15942147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81727780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00530913
eigenvalues EBANDS = -273.32962516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.56073051 eV
energy without entropy = 364.56603964 energy(sigma->0) = 364.56250022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3642825E+03 (-0.3540228E+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 = 891.51299049
-Hartree energ DENC = -2686.15942147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81727780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00385124
eigenvalues EBANDS = -637.62128382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.27823223 eV
energy without entropy = 0.27438099 energy(sigma->0) = 0.27694848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9641167E+02 (-0.9610723E+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 = 891.51299049
-Hartree energ DENC = -2686.15942147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81727780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02559656
eigenvalues EBANDS = -734.05470317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.13344181 eV
energy without entropy = -96.15903837 energy(sigma->0) = -96.14197399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4093540E+01 (-0.4083536E+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 = 891.51299049
-Hartree energ DENC = -2686.15942147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81727780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02971242
eigenvalues EBANDS = -738.15235890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22698167 eV
energy without entropy = -100.25669409 energy(sigma->0) = -100.23688581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8017476E-01 (-0.8013961E-01)
number of electron 50.0000117 magnetization
augmentation part 2.6741480 magnetization
Broyden mixing:
rms(total) = 0.22187E+01 rms(broyden)= 0.22177E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2686.15942147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81727780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02936116
eigenvalues EBANDS = -738.23218239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30715643 eV
energy without entropy = -100.33651759 energy(sigma->0) = -100.31694348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8619929E+01 (-0.3092804E+01)
number of electron 50.0000102 magnetization
augmentation part 2.1118871 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11642E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2789.59546588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56229230
PAW double counting = 3097.25925296 -3035.66948507
entropy T*S EENTRO = 0.03022591
eigenvalues EBANDS = -631.42218933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68722743 eV
energy without entropy = -91.71745334 energy(sigma->0) = -91.69730273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8312917E+00 (-0.1831912E+00)
number of electron 50.0000101 magnetization
augmentation part 2.0244363 magnetization
Broyden mixing:
rms(total) = 0.48303E+00 rms(broyden)= 0.48296E+00
rms(prec ) = 0.59201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.1393 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2816.45446546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66696274
PAW double counting = 4709.04445015 -4647.56371463
entropy T*S EENTRO = 0.02887695
eigenvalues EBANDS = -605.72618719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85593576 eV
energy without entropy = -90.88481271 energy(sigma->0) = -90.86556141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3959197E+00 (-0.5399290E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0468519 magnetization
Broyden mixing:
rms(total) = 0.16797E+00 rms(broyden)= 0.16796E+00
rms(prec ) = 0.23332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.1816 1.1035 1.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2831.94262936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91061074
PAW double counting = 5419.33444366 -5357.85734869
entropy T*S EENTRO = 0.02684357
eigenvalues EBANDS = -591.08007766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46001607 eV
energy without entropy = -90.48685964 energy(sigma->0) = -90.46896393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9665265E-01 (-0.1404819E-01)
number of electron 50.0000100 magnetization
augmentation part 2.0508626 magnetization
Broyden mixing:
rms(total) = 0.43366E-01 rms(broyden)= 0.43343E-01
rms(prec ) = 0.90624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.3421 1.1310 1.1310 1.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2848.19120141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93729520
PAW double counting = 5715.58075577 -5654.15949100
entropy T*S EENTRO = 0.02608745
eigenvalues EBANDS = -575.70495112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36336342 eV
energy without entropy = -90.38945087 energy(sigma->0) = -90.37205924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8121046E-02 (-0.4025976E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0406775 magnetization
Broyden mixing:
rms(total) = 0.32536E-01 rms(broyden)= 0.32523E-01
rms(prec ) = 0.60093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
2.3297 2.3297 0.9428 1.1576 1.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2856.30832988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27876475
PAW double counting = 5748.40620070 -5686.99893077
entropy T*S EENTRO = 0.02607786
eigenvalues EBANDS = -567.90716670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35524237 eV
energy without entropy = -90.38132023 energy(sigma->0) = -90.36393499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4580180E-02 (-0.1082447E-02)
number of electron 50.0000099 magnetization
augmentation part 2.0464604 magnetization
Broyden mixing:
rms(total) = 0.14620E-01 rms(broyden)= 0.14610E-01
rms(prec ) = 0.33449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.4861 2.4861 1.1570 1.1570 0.9000 0.9544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2858.66598064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25328328
PAW double counting = 5686.94692316 -5625.49694767
entropy T*S EENTRO = 0.02673527
eigenvalues EBANDS = -565.57197763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35982255 eV
energy without entropy = -90.38655782 energy(sigma->0) = -90.36873431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1874054E-02 (-0.3269068E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0457768 magnetization
Broyden mixing:
rms(total) = 0.13745E-01 rms(broyden)= 0.13744E-01
rms(prec ) = 0.25645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
2.7892 2.5348 0.9137 1.1554 1.1554 1.0623 1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2861.03395107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33156335
PAW double counting = 5692.78188613 -5631.32959244
entropy T*S EENTRO = 0.02658006
eigenvalues EBANDS = -563.28632432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36169661 eV
energy without entropy = -90.38827667 energy(sigma->0) = -90.37055663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4345431E-02 (-0.4502585E-03)
number of electron 50.0000100 magnetization
augmentation part 2.0426881 magnetization
Broyden mixing:
rms(total) = 0.91635E-02 rms(broyden)= 0.91543E-02
rms(prec ) = 0.16510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
3.2792 2.2615 2.2615 1.1452 1.1452 0.9458 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2862.80909195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36657812
PAW double counting = 5693.12125839 -5631.66586674
entropy T*S EENTRO = 0.02607507
eigenvalues EBANDS = -561.55313661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36604204 eV
energy without entropy = -90.39211711 energy(sigma->0) = -90.37473373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3241505E-02 (-0.1110335E-03)
number of electron 50.0000099 magnetization
augmentation part 2.0429349 magnetization
Broyden mixing:
rms(total) = 0.83367E-02 rms(broyden)= 0.83360E-02
rms(prec ) = 0.12254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
4.3759 2.5055 2.3327 1.1709 1.1709 0.9679 0.9293 0.9747 0.9747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2863.83372865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38254036
PAW double counting = 5694.03317263 -5632.57331779
entropy T*S EENTRO = 0.02611630
eigenvalues EBANDS = -560.55220807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36928354 eV
energy without entropy = -90.39539985 energy(sigma->0) = -90.37798898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1926007E-02 (-0.9317580E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0434721 magnetization
Broyden mixing:
rms(total) = 0.22374E-02 rms(broyden)= 0.22310E-02
rms(prec ) = 0.50315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
5.4295 2.6355 2.2321 1.4502 1.1501 1.1501 0.9587 0.9587 1.0208 1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.16894693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37967167
PAW double counting = 5688.20857703 -5626.74863063
entropy T*S EENTRO = 0.02627295
eigenvalues EBANDS = -560.21629532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37120955 eV
energy without entropy = -90.39748250 energy(sigma->0) = -90.37996720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1956381E-02 (-0.3479112E-04)
number of electron 50.0000099 magnetization
augmentation part 2.0437541 magnetization
Broyden mixing:
rms(total) = 0.24526E-02 rms(broyden)= 0.24512E-02
rms(prec ) = 0.38403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
5.7034 2.7951 2.3142 1.5635 1.0024 1.0024 1.1504 1.1504 0.9997 0.9997
0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.14924039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36949207
PAW double counting = 5686.68570968 -5625.22558495
entropy T*S EENTRO = 0.02632950
eigenvalues EBANDS = -560.22801351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37316593 eV
energy without entropy = -90.39949543 energy(sigma->0) = -90.38194243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.8330419E-03 (-0.6979828E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0440123 magnetization
Broyden mixing:
rms(total) = 0.20643E-02 rms(broyden)= 0.20640E-02
rms(prec ) = 0.29554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8690
6.3693 3.1178 2.3704 2.1138 1.0509 1.0509 1.1542 1.1542 1.0619 1.0619
1.0260 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.16429103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36630927
PAW double counting = 5687.29330077 -5625.83300484
entropy T*S EENTRO = 0.02638678
eigenvalues EBANDS = -560.21084159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37399897 eV
energy without entropy = -90.40038576 energy(sigma->0) = -90.38279457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.5153022E-03 (-0.9641040E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0440015 magnetization
Broyden mixing:
rms(total) = 0.12071E-02 rms(broyden)= 0.12063E-02
rms(prec ) = 0.16571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
6.6813 3.3792 2.3978 2.2266 1.1405 1.1405 1.1735 1.1735 1.0204 0.9282
0.9282 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.15871577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36466146
PAW double counting = 5688.72435513 -5627.26447398
entropy T*S EENTRO = 0.02634814
eigenvalues EBANDS = -560.21483093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37451427 eV
energy without entropy = -90.40086241 energy(sigma->0) = -90.38329699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1114802E-03 (-0.2838383E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0437910 magnetization
Broyden mixing:
rms(total) = 0.50632E-03 rms(broyden)= 0.50527E-03
rms(prec ) = 0.77945E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
7.1395 3.8079 2.6017 2.1883 1.1863 1.1863 1.0387 1.0387 1.2353 1.1386
1.1386 0.9776 0.8548 0.8548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.17275586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36538964
PAW double counting = 5689.40005961 -5627.94049394
entropy T*S EENTRO = 0.02632007
eigenvalues EBANDS = -560.20128695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37462575 eV
energy without entropy = -90.40094582 energy(sigma->0) = -90.38339911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1112310E-03 (-0.2000026E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0436671 magnetization
Broyden mixing:
rms(total) = 0.66251E-03 rms(broyden)= 0.66222E-03
rms(prec ) = 0.87867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9029
7.3516 4.2200 2.6672 2.3251 1.8424 1.0396 1.0396 0.9725 0.9725 1.1648
1.1648 1.0309 0.9299 0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.19210941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36664818
PAW double counting = 5690.14097767 -5628.68161694
entropy T*S EENTRO = 0.02631050
eigenvalues EBANDS = -560.18308867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37473699 eV
energy without entropy = -90.40104749 energy(sigma->0) = -90.38350715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5647568E-04 (-0.6302693E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0436190 magnetization
Broyden mixing:
rms(total) = 0.52207E-03 rms(broyden)= 0.52203E-03
rms(prec ) = 0.65546E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9442
7.6235 4.5479 2.6562 2.5487 1.9056 1.2014 1.2014 1.0171 1.0171 1.3734
1.1371 1.1371 0.9664 0.9664 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.18489207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36644925
PAW double counting = 5689.84355027 -5628.38419348
entropy T*S EENTRO = 0.02632285
eigenvalues EBANDS = -560.19017197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37479346 eV
energy without entropy = -90.40111631 energy(sigma->0) = -90.38356775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2996004E-04 (-0.1479700E-05)
number of electron 50.0000099 magnetization
augmentation part 2.0436960 magnetization
Broyden mixing:
rms(total) = 0.62028E-03 rms(broyden)= 0.61991E-03
rms(prec ) = 0.77997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
7.7403 4.5910 2.7466 2.5783 1.7783 1.7783 1.0512 1.0512 1.0130 1.0130
1.1545 1.1545 1.0395 1.0395 0.9310 0.9310 0.7536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.16490288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36544767
PAW double counting = 5689.01380479 -5627.55417351
entropy T*S EENTRO = 0.02634158
eigenvalues EBANDS = -560.20948274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37482342 eV
energy without entropy = -90.40116500 energy(sigma->0) = -90.38360395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4308772E-05 (-0.2894118E-06)
number of electron 50.0000099 magnetization
augmentation part 2.0436960 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 891.51299049
-Hartree energ DENC = -2864.16661367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36553035
PAW double counting = 5688.87013338 -5627.41045816
entropy T*S EENTRO = 0.02634057
eigenvalues EBANDS = -560.20790188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37482773 eV
energy without entropy = -90.40116830 energy(sigma->0) = -90.38360792
--------------------------------------------------------------------------------------------------------
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 -79.7181 2 -79.5856 3 -79.6254 4 -79.5274 5 -93.1219
6 -93.0679 7 -92.9420 8 -92.6979 9 -39.7282 10 -39.6949
11 -39.5783 12 -39.6362 13 -39.5134 14 -39.4615 15 -39.6278
16 -39.5391 17 -39.5821 18 -44.0998
E-fermi : -5.7726 XC(G=0): -2.6627 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1964 2.00000
2 -23.9633 2.00000
3 -23.6121 2.00000
4 -23.3237 2.00000
5 -14.0742 2.00000
6 -13.2672 2.00000
7 -12.4789 2.00000
8 -11.4592 2.00000
9 -10.4548 2.00000
10 -9.9088 2.00000
11 -9.4294 2.00000
12 -9.2108 2.00000
13 -8.9791 2.00000
14 -8.7533 2.00000
15 -8.2179 2.00000
16 -8.0627 2.00000
17 -7.8311 2.00000
18 -7.4641 2.00000
19 -7.2030 2.00000
20 -6.9166 2.00000
21 -6.6591 2.00000
22 -6.3954 2.00010
23 -6.2684 2.00254
24 -6.0460 2.06580
25 -5.9134 1.92253
26 -0.0457 0.00000
27 0.1893 0.00000
28 0.5496 0.00000
29 0.6299 0.00000
30 0.7944 0.00000
31 1.1500 0.00000
32 1.4487 0.00000
33 1.4980 0.00000
34 1.6511 0.00000
35 1.6576 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1969 2.00000
2 -23.9638 2.00000
3 -23.6126 2.00000
4 -23.3242 2.00000
5 -14.0744 2.00000
6 -13.2675 2.00000
7 -12.4793 2.00000
8 -11.4597 2.00000
9 -10.4536 2.00000
10 -9.9101 2.00000
11 -9.4313 2.00000
12 -9.2106 2.00000
13 -8.9782 2.00000
14 -8.7541 2.00000
15 -8.2186 2.00000
16 -8.0631 2.00000
17 -7.8317 2.00000
18 -7.4642 2.00000
19 -7.2045 2.00000
20 -6.9184 2.00000
21 -6.6598 2.00000
22 -6.3965 2.00009
23 -6.2696 2.00248
24 -6.0418 2.06709
25 -5.9196 1.94317
26 0.1009 0.00000
27 0.2671 0.00000
28 0.4995 0.00000
29 0.5993 0.00000
30 0.7430 0.00000
31 0.9624 0.00000
32 1.2864 0.00000
33 1.4452 0.00000
34 1.6560 0.00000
35 1.7458 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1969 2.00000
2 -23.9639 2.00000
3 -23.6126 2.00000
4 -23.3242 2.00000
5 -14.0740 2.00000
6 -13.2674 2.00000
7 -12.4805 2.00000
8 -11.4600 2.00000
9 -10.4515 2.00000
10 -9.9100 2.00000
11 -9.4322 2.00000
12 -9.2138 2.00000
13 -8.9776 2.00000
14 -8.7508 2.00000
15 -8.2188 2.00000
16 -8.0651 2.00000
17 -7.8332 2.00000
18 -7.4652 2.00000
19 -7.2027 2.00000
20 -6.9206 2.00000
21 -6.6589 2.00000
22 -6.3964 2.00009
23 -6.2644 2.00277
24 -6.0471 2.06545
25 -5.9126 1.91998
26 0.0029 0.00000
27 0.2387 0.00000
28 0.4790 0.00000
29 0.6649 0.00000
30 0.9299 0.00000
31 1.0309 0.00000
32 1.1192 0.00000
33 1.5693 0.00000
34 1.6394 0.00000
35 1.6884 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1971 2.00000
2 -23.9638 2.00000
3 -23.6126 2.00000
4 -23.3241 2.00000
5 -14.0745 2.00000
6 -13.2672 2.00000
7 -12.4795 2.00000
8 -11.4599 2.00000
9 -10.4547 2.00000
10 -9.9092 2.00000
11 -9.4302 2.00000
12 -9.2118 2.00000
13 -8.9779 2.00000
14 -8.7552 2.00000
15 -8.2159 2.00000
16 -8.0655 2.00000
17 -7.8315 2.00000
18 -7.4645 2.00000
19 -7.2055 2.00000
20 -6.9167 2.00000
21 -6.6585 2.00000
22 -6.3961 2.00010
23 -6.2694 2.00248
24 -6.0474 2.06536
25 -5.9141 1.92507
26 0.0137 0.00000
27 0.2144 0.00000
28 0.5085 0.00000
29 0.6875 0.00000
30 0.7440 0.00000
31 1.1194 0.00000
32 1.2654 0.00000
33 1.5199 0.00000
34 1.5241 0.00000
35 1.7324 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9638 2.00000
3 -23.6126 2.00000
4 -23.3242 2.00000
5 -14.0740 2.00000
6 -13.2673 2.00000
7 -12.4804 2.00000
8 -11.4602 2.00000
9 -10.4501 2.00000
10 -9.9108 2.00000
11 -9.4337 2.00000
12 -9.2132 2.00000
13 -8.9762 2.00000
14 -8.7511 2.00000
15 -8.2189 2.00000
16 -8.0652 2.00000
17 -7.8333 2.00000
18 -7.4647 2.00000
19 -7.2034 2.00000
20 -6.9216 2.00000
21 -6.6587 2.00000
22 -6.3965 2.00009
23 -6.2646 2.00276
24 -6.0423 2.06695
25 -5.9180 1.93807
26 0.1368 0.00000
27 0.2880 0.00000
28 0.5221 0.00000
29 0.6092 0.00000
30 0.8067 0.00000
31 1.0095 0.00000
32 1.1943 0.00000
33 1.3438 0.00000
34 1.4550 0.00000
35 1.6819 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9637 2.00000
3 -23.6127 2.00000
4 -23.3243 2.00000
5 -14.0741 2.00000
6 -13.2671 2.00000
7 -12.4806 2.00000
8 -11.4601 2.00000
9 -10.4511 2.00000
10 -9.9100 2.00000
11 -9.4326 2.00000
12 -9.2144 2.00000
13 -8.9756 2.00000
14 -8.7522 2.00000
15 -8.2161 2.00000
16 -8.0675 2.00000
17 -7.8329 2.00000
18 -7.4650 2.00000
19 -7.2044 2.00000
20 -6.9199 2.00000
21 -6.6576 2.00000
22 -6.3965 2.00009
23 -6.2645 2.00277
24 -6.0478 2.06523
25 -5.9126 1.91968
26 0.0219 0.00000
27 0.2515 0.00000
28 0.5435 0.00000
29 0.6761 0.00000
30 0.8571 0.00000
31 1.0493 0.00000
32 1.2543 0.00000
33 1.3736 0.00000
34 1.5534 0.00000
35 1.6227 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1968 2.00000
2 -23.9639 2.00000
3 -23.6125 2.00000
4 -23.3242 2.00000
5 -14.0745 2.00000
6 -13.2672 2.00000
7 -12.4796 2.00000
8 -11.4598 2.00000
9 -10.4533 2.00000
10 -9.9100 2.00000
11 -9.4316 2.00000
12 -9.2112 2.00000
13 -8.9765 2.00000
14 -8.7554 2.00000
15 -8.2160 2.00000
16 -8.0655 2.00000
17 -7.8314 2.00000
18 -7.4638 2.00000
19 -7.2062 2.00000
20 -6.9177 2.00000
21 -6.6587 2.00000
22 -6.3965 2.00009
23 -6.2696 2.00248
24 -6.0422 2.06698
25 -5.9197 1.94353
26 0.1058 0.00000
27 0.2940 0.00000
28 0.5490 0.00000
29 0.6383 0.00000
30 0.7906 0.00000
31 1.0125 0.00000
32 1.2356 0.00000
33 1.3980 0.00000
34 1.4741 0.00000
35 1.6824 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1964 2.00000
2 -23.9634 2.00000
3 -23.6122 2.00000
4 -23.3238 2.00000
5 -14.0740 2.00000
6 -13.2669 2.00000
7 -12.4804 2.00000
8 -11.4598 2.00000
9 -10.4494 2.00000
10 -9.9105 2.00000
11 -9.4337 2.00000
12 -9.2134 2.00000
13 -8.9741 2.00000
14 -8.7520 2.00000
15 -8.2158 2.00000
16 -8.0671 2.00000
17 -7.8327 2.00000
18 -7.4636 2.00000
19 -7.2046 2.00000
20 -6.9204 2.00000
21 -6.6570 2.00000
22 -6.3963 2.00009
23 -6.2642 2.00279
24 -6.0422 2.06696
25 -5.9175 1.93630
26 0.1384 0.00000
27 0.2970 0.00000
28 0.5365 0.00000
29 0.6336 0.00000
30 0.8958 0.00000
31 1.0927 0.00000
32 1.2266 0.00000
33 1.3509 0.00000
34 1.3910 0.00000
35 1.6822 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
13.687 -16.770 -0.033 -0.014 0.006 0.041 0.018 -0.007
-16.770 20.578 0.042 0.018 -0.007 -0.053 -0.022 0.009
-0.033 0.042 -10.256 0.026 -0.050 12.669 -0.035 0.066
-0.014 0.018 0.026 -10.264 0.067 -0.035 12.680 -0.089
0.006 -0.007 -0.050 0.067 -10.338 0.066 -0.089 12.779
0.041 -0.053 12.669 -0.035 0.066 -15.570 0.048 -0.089
0.018 -0.022 -0.035 12.680 -0.089 0.048 -15.585 0.120
-0.007 0.009 0.066 -0.089 12.779 -0.089 0.120 -15.718
total augmentation occupancy for first ion, spin component: 1
3.028 0.582 0.114 0.048 -0.019 0.046 0.019 -0.008
0.582 0.140 0.106 0.045 -0.018 0.020 0.009 -0.003
0.114 0.106 2.285 -0.053 0.098 0.287 -0.036 0.067
0.048 0.045 -0.053 2.307 -0.139 -0.036 0.298 -0.092
-0.019 -0.018 0.098 -0.139 2.451 0.067 -0.092 0.398
0.046 0.020 0.287 -0.036 0.067 0.041 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.008 -0.003 0.067 -0.092 0.398 0.019 -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 -86.21237 955.54404 22.17925 14.31110 -156.20274 -623.74783
Hartree 673.01897 1388.47948 802.67880 9.97544 -77.94261 -462.09015
E(xc) -204.18093 -203.48309 -204.31857 -0.03300 -0.25722 -0.29559
Local -1169.23804 -2896.99271 -1414.68354 -30.38697 220.80687 1078.98724
n-local 15.62135 16.62885 16.40083 -0.39962 -0.22755 0.89796
augment 7.55720 6.45982 7.78884 0.48942 0.73032 0.00248
Kinetic 752.91952 722.55401 759.20804 5.42437 13.02437 6.40706
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9812473 -3.2765362 -3.2132881 -0.6192626 -0.0685592 0.1611639
in kB -4.7764868 -5.2495920 -5.1482573 -0.9921686 -0.1098440 0.2582132
external PRESSURE = -5.0581120 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
-----------------------------------------------------------------------------------------------
-.432E+02 0.164E+03 0.536E+02 0.455E+02 -.177E+03 -.593E+02 -.227E+01 0.134E+02 0.569E+01 0.643E-04 -.228E-03 0.350E-03
-.149E+02 -.415E+02 0.132E+03 -.208E+01 0.384E+02 -.142E+03 0.171E+02 0.323E+01 0.100E+02 -.653E-04 0.614E-05 -.409E-04
0.474E+02 0.829E+02 -.164E+03 -.407E+02 -.907E+02 0.181E+03 -.672E+01 0.756E+01 -.170E+02 0.239E-03 -.740E-03 0.989E-03
-.765E+01 -.150E+03 -.113E+01 0.460E+02 0.145E+03 -.163E+01 -.379E+02 0.470E+01 0.332E+01 -.872E-03 0.331E-03 0.936E-04
0.100E+03 0.146E+03 0.196E+01 -.103E+03 -.148E+03 -.282E+01 0.269E+01 0.254E+01 0.947E+00 -.129E-02 0.832E-03 0.220E-02
-.158E+03 0.628E+02 0.336E+02 0.162E+03 -.633E+02 -.341E+02 -.383E+01 0.523E+00 0.456E+00 0.131E-02 -.415E-04 -.223E-03
0.975E+02 -.589E+02 -.136E+03 -.998E+02 0.609E+02 0.138E+03 0.224E+01 -.156E+01 -.232E+01 0.241E-03 -.239E-02 0.275E-03
-.519E+02 -.141E+03 0.493E+02 0.528E+02 0.145E+03 -.495E+02 -.906E+00 -.348E+01 0.144E+00 0.968E-04 0.810E-03 -.141E-04
0.485E+01 0.456E+02 -.205E+02 -.457E+01 -.485E+02 0.220E+02 -.295E+00 0.288E+01 -.141E+01 -.764E-04 0.775E-05 0.711E-04
0.446E+02 0.154E+02 0.276E+02 -.473E+02 -.153E+02 -.296E+02 0.251E+01 -.114E+00 0.198E+01 -.836E-04 -.216E-04 0.939E-04
-.301E+02 0.274E+02 0.364E+02 0.313E+02 -.290E+02 -.388E+02 -.127E+01 0.160E+01 0.243E+01 0.103E-03 -.797E-04 -.204E-05
-.454E+02 0.112E+01 -.263E+02 0.474E+02 -.608E+00 0.285E+02 -.214E+01 -.521E+00 -.219E+01 0.952E-04 -.506E-04 -.444E-05
0.496E+02 -.881E+01 -.125E+02 -.527E+02 0.901E+01 0.125E+02 0.309E+01 -.273E+00 0.729E-01 -.164E-04 -.106E-03 0.427E-05
-.681E+01 -.158E+02 -.471E+02 0.804E+01 0.165E+02 0.499E+02 -.127E+01 -.755E+00 -.285E+01 0.117E-04 -.115E-03 0.107E-04
0.242E+02 -.300E+02 0.215E+02 -.267E+02 0.314E+02 -.223E+02 0.264E+01 -.136E+01 0.772E+00 0.611E-04 0.694E-04 0.315E-04
-.295E+02 -.183E+02 0.299E+02 0.314E+02 0.188E+02 -.320E+02 -.207E+01 -.528E+00 0.213E+01 -.204E-04 0.786E-04 0.117E-04
-.246E+02 -.284E+02 -.233E+02 0.256E+02 0.295E+02 0.259E+02 -.103E+01 -.113E+01 -.267E+01 -.397E-04 0.747E-04 -.595E-04
0.679E+02 -.726E+02 0.422E+02 -.740E+02 0.784E+02 -.466E+02 0.556E+01 -.539E+01 0.405E+01 -.448E-03 0.424E-03 -.260E-03
-----------------------------------------------------------------------------------------------
0.239E+02 -.213E+02 -.353E+01 0.142E-13 -.284E-13 0.284E-13 -.239E+02 0.213E+02 0.354E+01 -.686E-03 -.114E-02 0.353E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59549 2.58555 4.93345 0.038869 -0.030696 -0.008326
5.26261 4.91837 3.74654 0.110762 0.154914 0.025737
3.09664 3.50053 6.99333 0.036347 -0.247134 -0.131202
3.24630 6.07252 6.12889 0.438143 -0.588947 0.556423
3.24652 2.34476 5.83063 0.110813 0.215608 0.081825
5.81375 3.48879 4.32708 0.159252 0.028880 -0.109941
2.63175 5.04347 7.29369 -0.013173 0.409317 -0.127133
5.56618 6.54546 3.66090 -0.065592 -0.019950 -0.043523
3.37640 1.01872 6.48297 -0.012254 0.001272 0.076970
2.07905 2.39685 4.92087 -0.154253 -0.012504 -0.086910
6.40928 2.73407 3.19217 -0.018655 -0.053102 0.011194
6.83902 3.74352 5.38532 -0.075575 -0.012475 0.026960
1.14331 5.17546 7.25626 0.031955 -0.072153 0.071189
3.21538 5.39233 8.61414 -0.035910 -0.017499 -0.018304
4.28011 7.21513 3.28850 0.128435 -0.012050 0.025907
6.60111 6.80497 2.59857 -0.153869 -0.041486 0.105056
6.08075 7.09445 4.95757 -0.049038 -0.097293 -0.086651
2.61722 6.65023 5.69969 -0.476258 0.395298 -0.369270
-----------------------------------------------------------------------------------
total drift: 0.005920 -0.001862 0.007975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3748277304 eV
energy without entropy= -90.4011683022 energy(sigma->0) = -90.38360792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.004 4.222
2 1.236 2.968 0.005 4.208
3 1.236 2.974 0.005 4.215
4 1.244 2.952 0.011 4.206
5 0.671 0.959 0.308 1.938
6 0.669 0.960 0.313 1.942
7 0.674 0.957 0.295 1.926
8 0.686 0.966 0.197 1.848
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 161.670
User time (sec): 160.866
System time (sec): 0.804
Elapsed time (sec): 161.861
Maximum memory used (kb): 884432.
Average memory used (kb): N/A
Minor page faults: 166316
Major page faults: 0
Voluntary context switches: 2842