./iterations/neb0_image03_iter206_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 06:06:18
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 0.458 0.265 0.492- 6 1.63 5 1.64
2 0.532 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.700- 5 1.64 7 1.65
4 0.320 0.613 0.626- 18 0.97 7 1.66
5 0.324 0.237 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.431- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.259 0.504 0.735- 14 1.48 13 1.50 3 1.65 4 1.66
8 0.562 0.656 0.362- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.340 0.105 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.49
11 0.641 0.270 0.320- 6 1.48
12 0.683 0.376 0.538- 6 1.49
13 0.110 0.513 0.733- 7 1.50
14 0.318 0.536 0.868- 7 1.48
15 0.435 0.725 0.326- 8 1.49
16 0.663 0.682 0.256- 8 1.49
17 0.611 0.708 0.493- 8 1.49
18 0.258 0.646 0.558- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.458061660 0.264912120 0.492071080
0.531520210 0.494196510 0.370122080
0.306351010 0.350081230 0.700080190
0.320397310 0.613073360 0.626029910
0.324288920 0.237202080 0.582189160
0.582888850 0.350785630 0.430661400
0.259337320 0.503981630 0.734893150
0.562124520 0.656176530 0.362440660
0.339785990 0.105464440 0.649127770
0.206064310 0.239750530 0.491038700
0.640527360 0.270113540 0.320172030
0.683165430 0.375887440 0.537946330
0.109891370 0.512777050 0.733361950
0.317535280 0.536290970 0.867594200
0.435081090 0.725105320 0.325577330
0.663227840 0.682359230 0.256090460
0.611490610 0.708418720 0.493226650
0.258347140 0.645941720 0.558434700
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)
0.45806166 0.26491212 0.49207108
0.53152021 0.49419651 0.37012208
0.30635101 0.35008123 0.70008019
0.32039731 0.61307336 0.62602991
0.32428892 0.23720208 0.58218916
0.58288885 0.35078563 0.43066140
0.25933732 0.50398163 0.73489315
0.56212452 0.65617653 0.36244066
0.33978599 0.10546444 0.64912777
0.20606431 0.23975053 0.49103870
0.64052736 0.27011354 0.32017203
0.68316543 0.37588744 0.53794633
0.10989137 0.51277705 0.73336195
0.31753528 0.53629097 0.86759420
0.43508109 0.72510532 0.32557733
0.66322784 0.68235923 0.25609046
0.61149061 0.70841872 0.49322665
0.25834714 0.64594172 0.55843470
position of ions in cartesian coordinates (Angst):
4.58061660 2.64912120 4.92071080
5.31520210 4.94196510 3.70122080
3.06351010 3.50081230 7.00080190
3.20397310 6.13073360 6.26029910
3.24288920 2.37202080 5.82189160
5.82888850 3.50785630 4.30661400
2.59337320 5.03981630 7.34893150
5.62124520 6.56176530 3.62440660
3.39785990 1.05464440 6.49127770
2.06064310 2.39750530 4.91038700
6.40527360 2.70113540 3.20172030
6.83165430 3.75887440 5.37946330
1.09891370 5.12777050 7.33361950
3.17535280 5.36290970 8.67594200
4.35081090 7.25105320 3.25577330
6.63227840 6.82359230 2.56090460
6.11490610 7.08418720 4.93226650
2.58347140 6.45941720 5.58434700
--------------------------------------------------------------------------------------------------------
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 4059 (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) : 0.3637523E+03 (-0.1432358E+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 = 863.66328017
-Hartree energ DENC = -2658.43698666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79478318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00287015
eigenvalues EBANDS = -273.99645919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.75230564 eV
energy without entropy = 363.74943549 energy(sigma->0) = 363.75134892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3638545E+03 (-0.3539451E+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 = 863.66328017
-Hartree energ DENC = -2658.43698666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79478318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00172547
eigenvalues EBANDS = -637.84986441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.10224426 eV
energy without entropy = -0.10396973 energy(sigma->0) = -0.10281942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9595502E+02 (-0.9564442E+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 = 863.66328017
-Hartree energ DENC = -2658.43698666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79478318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02397593
eigenvalues EBANDS = -733.82713486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.05726425 eV
energy without entropy = -96.08124018 energy(sigma->0) = -96.06525623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4211632E+01 (-0.4199988E+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 = 863.66328017
-Hartree energ DENC = -2658.43698666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79478318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02826901
eigenvalues EBANDS = -738.04306005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26889636 eV
energy without entropy = -100.29716537 energy(sigma->0) = -100.27831936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8353712E-01 (-0.8350187E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6702249 magnetization
Broyden mixing:
rms(total) = 0.22221E+01 rms(broyden)= 0.22211E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2658.43698666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79478318
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02796537
eigenvalues EBANDS = -738.12629353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35243347 eV
energy without entropy = -100.38039885 energy(sigma->0) = -100.36175526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8623479E+01 (-0.3098672E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1082067 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2761.80419499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54908544
PAW double counting = 3105.72031522 -3044.13172024
entropy T*S EENTRO = 0.02877892
eigenvalues EBANDS = -631.38965001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72895429 eV
energy without entropy = -91.75773321 energy(sigma->0) = -91.73854727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8421259E+00 (-0.1815484E+00)
number of electron 50.0000026 magnetization
augmentation part 2.0214178 magnetization
Broyden mixing:
rms(total) = 0.48379E+00 rms(broyden)= 0.48372E+00
rms(prec ) = 0.59245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
1.1363 1.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2788.43131584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65255145
PAW double counting = 4732.69676953 -4671.21725925
entropy T*S EENTRO = 0.02686934
eigenvalues EBANDS = -605.91287499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88682840 eV
energy without entropy = -90.91369774 energy(sigma->0) = -90.89578485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3950378E+00 (-0.5641228E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0439148 magnetization
Broyden mixing:
rms(total) = 0.16899E+00 rms(broyden)= 0.16898E+00
rms(prec ) = 0.23341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1858 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2803.79967449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90214251
PAW double counting = 5447.13950649 -5385.66335527
entropy T*S EENTRO = 0.02467746
eigenvalues EBANDS = -591.39351863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49179057 eV
energy without entropy = -90.51646802 energy(sigma->0) = -90.50001639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9515336E-01 (-0.1302836E-01)
number of electron 50.0000026 magnetization
augmentation part 2.0474998 magnetization
Broyden mixing:
rms(total) = 0.43864E-01 rms(broyden)= 0.43843E-01
rms(prec ) = 0.90392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.3798 1.1108 1.1108 1.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2819.99787639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93166947
PAW double counting = 5746.36941948 -5684.94741192
entropy T*S EENTRO = 0.02314468
eigenvalues EBANDS = -576.07401389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39663720 eV
energy without entropy = -90.41978188 energy(sigma->0) = -90.40435210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7757851E-02 (-0.4866870E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0375282 magnetization
Broyden mixing:
rms(total) = 0.34171E-01 rms(broyden)= 0.34157E-01
rms(prec ) = 0.60320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.1408 2.1408 0.9360 1.1365 1.1365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2828.36202105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28850467
PAW double counting = 5785.37344650 -5723.96580985
entropy T*S EENTRO = 0.02203671
eigenvalues EBANDS = -568.04346769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38887935 eV
energy without entropy = -90.41091607 energy(sigma->0) = -90.39622492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4257525E-02 (-0.1040193E-02)
number of electron 50.0000026 magnetization
augmentation part 2.0421624 magnetization
Broyden mixing:
rms(total) = 0.12621E-01 rms(broyden)= 0.12612E-01
rms(prec ) = 0.35073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5173
2.6200 2.1395 1.0469 1.0469 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2829.54778857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23144014
PAW double counting = 5728.86497869 -5667.42138669
entropy T*S EENTRO = 0.02229656
eigenvalues EBANDS = -566.84110837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39313688 eV
energy without entropy = -90.41543344 energy(sigma->0) = -90.40056906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2507581E-02 (-0.4805120E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0420158 magnetization
Broyden mixing:
rms(total) = 0.11946E-01 rms(broyden)= 0.11943E-01
rms(prec ) = 0.24387E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5688
2.7440 2.7440 0.9526 1.1892 1.1892 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2832.71084438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33925819
PAW double counting = 5736.46717777 -5675.01871128
entropy T*S EENTRO = 0.02168927
eigenvalues EBANDS = -563.79264539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39564446 eV
energy without entropy = -90.41733373 energy(sigma->0) = -90.40287422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.4247545E-02 (-0.2575105E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0417628 magnetization
Broyden mixing:
rms(total) = 0.84231E-02 rms(broyden)= 0.84192E-02
rms(prec ) = 0.14970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6178
3.2711 2.4087 2.0284 0.9326 1.1071 1.1071 1.0435 1.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2834.11084315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33546484
PAW double counting = 5718.33841450 -5656.88008539
entropy T*S EENTRO = 0.02071541
eigenvalues EBANDS = -562.40198957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39989200 eV
energy without entropy = -90.42060741 energy(sigma->0) = -90.40679714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3203961E-02 (-0.1105243E-03)
number of electron 50.0000026 magnetization
augmentation part 2.0404934 magnetization
Broyden mixing:
rms(total) = 0.59969E-02 rms(broyden)= 0.59951E-02
rms(prec ) = 0.96624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6995
4.1967 2.5642 2.2083 1.1585 1.1585 0.9321 1.0354 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.26080491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37094567
PAW double counting = 5730.71092901 -5669.25238855
entropy T*S EENTRO = 0.02036087
eigenvalues EBANDS = -561.29056942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40309596 eV
energy without entropy = -90.42345683 energy(sigma->0) = -90.40988292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2036322E-02 (-0.3855515E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0406715 magnetization
Broyden mixing:
rms(total) = 0.23142E-02 rms(broyden)= 0.23127E-02
rms(prec ) = 0.49455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8669
5.6087 2.7263 2.3335 1.5109 0.9253 1.1002 1.1651 1.1651 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.57536586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36883295
PAW double counting = 5725.91303175 -5664.45385648
entropy T*S EENTRO = 0.02035876
eigenvalues EBANDS = -560.97656477
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40513229 eV
energy without entropy = -90.42549104 energy(sigma->0) = -90.41191854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1918179E-02 (-0.3016507E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0409893 magnetization
Broyden mixing:
rms(total) = 0.24472E-02 rms(broyden)= 0.24462E-02
rms(prec ) = 0.36637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8066
5.7560 2.7630 2.4124 1.0837 1.0837 1.4121 1.1758 1.1758 1.1707 0.9573
0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.64181843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36226419
PAW double counting = 5725.95047894 -5664.49128223
entropy T*S EENTRO = 0.02037210
eigenvalues EBANDS = -560.90549640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40705046 eV
energy without entropy = -90.42742257 energy(sigma->0) = -90.41384117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4894005E-03 (-0.4112478E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0409092 magnetization
Broyden mixing:
rms(total) = 0.13016E-02 rms(broyden)= 0.13013E-02
rms(prec ) = 0.21808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
6.3113 2.8014 2.5052 1.7150 1.7150 1.0905 1.0905 1.1737 1.1737 0.9490
1.0315 1.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.68181074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36236650
PAW double counting = 5726.48745246 -5665.02868588
entropy T*S EENTRO = 0.02023073
eigenvalues EBANDS = -560.86552430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40753986 eV
energy without entropy = -90.42777059 energy(sigma->0) = -90.41428344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 676
total energy-change (2. order) :-0.6316562E-03 (-0.2009053E-04)
number of electron 50.0000026 magnetization
augmentation part 2.0407285 magnetization
Broyden mixing:
rms(total) = 0.19862E-02 rms(broyden)= 0.19847E-02
rms(prec ) = 0.25646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9122
6.8384 3.5895 2.5509 2.1383 1.1922 1.1922 1.0465 1.0465 0.9176 1.0476
1.0476 1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.66393244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35961776
PAW double counting = 5727.20641955 -5665.74798618
entropy T*S EENTRO = 0.02004451
eigenvalues EBANDS = -560.88076608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40817152 eV
energy without entropy = -90.42821603 energy(sigma->0) = -90.41485303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5025895E-04 (-0.3491662E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0408674 magnetization
Broyden mixing:
rms(total) = 0.70547E-03 rms(broyden)= 0.70507E-03
rms(prec ) = 0.96409E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
7.2381 3.8605 2.6151 2.2321 1.1438 1.1438 1.4275 1.0449 1.0449 1.1220
1.1220 0.9704 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.64102826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35787629
PAW double counting = 5726.47154863 -5665.01297307
entropy T*S EENTRO = 0.02013755
eigenvalues EBANDS = -560.90221429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40822178 eV
energy without entropy = -90.42835933 energy(sigma->0) = -90.41493430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.8573902E-04 (-0.1826430E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0408761 magnetization
Broyden mixing:
rms(total) = 0.26677E-03 rms(broyden)= 0.26620E-03
rms(prec ) = 0.42698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
7.5617 4.3526 2.5511 2.5511 1.9238 1.1813 1.1813 1.0263 1.0263 1.1296
1.1296 0.9229 1.0127 0.9882 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.63269195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35766854
PAW double counting = 5726.73286951 -5665.27422973
entropy T*S EENTRO = 0.02013808
eigenvalues EBANDS = -560.91049334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40830752 eV
energy without entropy = -90.42844560 energy(sigma->0) = -90.41502021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.6578627E-04 (-0.1417619E-05)
number of electron 50.0000026 magnetization
augmentation part 2.0408683 magnetization
Broyden mixing:
rms(total) = 0.41257E-03 rms(broyden)= 0.41228E-03
rms(prec ) = 0.52877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9710
7.7175 4.5650 2.7284 2.6058 1.8888 1.1521 1.1521 1.5583 1.0668 1.0668
1.1297 1.1297 0.9256 0.9463 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.61957670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35734941
PAW double counting = 5726.62820005 -5665.16942026
entropy T*S EENTRO = 0.02015101
eigenvalues EBANDS = -560.92350817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40837331 eV
energy without entropy = -90.42852431 energy(sigma->0) = -90.41509031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1325859E-04 (-0.2521037E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0408914 magnetization
Broyden mixing:
rms(total) = 0.35179E-03 rms(broyden)= 0.35174E-03
rms(prec ) = 0.44886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9542
7.7841 4.7421 2.6705 2.4947 2.2387 1.7528 1.2432 1.2432 1.0742 1.0742
1.1242 1.1242 0.9196 0.9196 1.0170 0.9606 0.8394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.61946986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35735434
PAW double counting = 5726.47354849 -5665.01477054
entropy T*S EENTRO = 0.02012392
eigenvalues EBANDS = -560.92360429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40838656 eV
energy without entropy = -90.42851049 energy(sigma->0) = -90.41509454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4906901E-05 (-0.3362685E-06)
number of electron 50.0000026 magnetization
augmentation part 2.0408914 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 863.66328017
-Hartree energ DENC = -2835.62271983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35757139
PAW double counting = 5726.54914753 -5665.09040635
entropy T*S EENTRO = 0.02008989
eigenvalues EBANDS = -560.92050546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40839147 eV
energy without entropy = -90.42848136 energy(sigma->0) = -90.41508810
--------------------------------------------------------------------------------------------------------
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 -79.6708 2 -79.5955 3 -79.6001 4 -79.6879 5 -93.0743
6 -93.0509 7 -92.9927 8 -92.6674 9 -39.6078 10 -39.5913
11 -39.5796 12 -39.6099 13 -39.6129 14 -39.5897 15 -39.6485
16 -39.6070 17 -39.5992 18 -43.9885
E-fermi : -5.7571 XC(G=0): -2.6673 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2158 2.00000
2 -23.9767 2.00000
3 -23.6183 2.00000
4 -23.3048 2.00000
5 -14.0738 2.00000
6 -13.3000 2.00000
7 -12.5100 2.00000
8 -11.5244 2.00000
9 -10.4542 2.00000
10 -9.8820 2.00000
11 -9.4212 2.00000
12 -9.1673 2.00000
13 -8.9968 2.00000
14 -8.7513 2.00000
15 -8.2313 2.00000
16 -8.0605 2.00000
17 -7.8422 2.00000
18 -7.5901 2.00000
19 -7.2390 2.00000
20 -6.8287 2.00000
21 -6.6814 2.00000
22 -6.4013 2.00005
23 -6.3587 2.00018
24 -6.1063 2.03315
25 -5.9105 1.96238
26 -0.1117 0.00000
27 0.1954 0.00000
28 0.6045 0.00000
29 0.6524 0.00000
30 0.6928 0.00000
31 1.1213 0.00000
32 1.4686 0.00000
33 1.5429 0.00000
34 1.6524 0.00000
35 1.6683 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9773 2.00000
3 -23.6187 2.00000
4 -23.3053 2.00000
5 -14.0740 2.00000
6 -13.3004 2.00000
7 -12.5104 2.00000
8 -11.5250 2.00000
9 -10.4531 2.00000
10 -9.8833 2.00000
11 -9.4230 2.00000
12 -9.1670 2.00000
13 -8.9963 2.00000
14 -8.7522 2.00000
15 -8.2320 2.00000
16 -8.0608 2.00000
17 -7.8429 2.00000
18 -7.5901 2.00000
19 -7.2406 2.00000
20 -6.8303 2.00000
21 -6.6820 2.00000
22 -6.4029 2.00005
23 -6.3603 2.00017
24 -6.1015 2.03518
25 -5.9164 1.97845
26 0.0170 0.00000
27 0.2714 0.00000
28 0.5187 0.00000
29 0.6187 0.00000
30 0.7346 0.00000
31 0.9641 0.00000
32 1.2507 0.00000
33 1.4636 0.00000
34 1.6802 0.00000
35 1.7603 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2163 2.00000
2 -23.9774 2.00000
3 -23.6187 2.00000
4 -23.3052 2.00000
5 -14.0737 2.00000
6 -13.3003 2.00000
7 -12.5112 2.00000
8 -11.5250 2.00000
9 -10.4517 2.00000
10 -9.8834 2.00000
11 -9.4243 2.00000
12 -9.1685 2.00000
13 -8.9956 2.00000
14 -8.7487 2.00000
15 -8.2320 2.00000
16 -8.0650 2.00000
17 -7.8441 2.00000
18 -7.5927 2.00000
19 -7.2385 2.00000
20 -6.8321 2.00000
21 -6.6800 2.00000
22 -6.4029 2.00005
23 -6.3542 2.00020
24 -6.1089 2.03209
25 -5.9079 1.95481
26 -0.0827 0.00000
27 0.2656 0.00000
28 0.5185 0.00000
29 0.6524 0.00000
30 0.9123 0.00000
31 1.0398 0.00000
32 1.1108 0.00000
33 1.5706 0.00000
34 1.6134 0.00000
35 1.6839 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2163 2.00000
2 -23.9773 2.00000
3 -23.6187 2.00000
4 -23.3052 2.00000
5 -14.0741 2.00000
6 -13.3001 2.00000
7 -12.5106 2.00000
8 -11.5250 2.00000
9 -10.4542 2.00000
10 -9.8825 2.00000
11 -9.4220 2.00000
12 -9.1687 2.00000
13 -8.9955 2.00000
14 -8.7531 2.00000
15 -8.2298 2.00000
16 -8.0620 2.00000
17 -7.8424 2.00000
18 -7.5917 2.00000
19 -7.2414 2.00000
20 -6.8285 2.00000
21 -6.6807 2.00000
22 -6.4021 2.00005
23 -6.3598 2.00017
24 -6.1075 2.03265
25 -5.9111 1.96415
26 -0.0810 0.00000
27 0.2199 0.00000
28 0.5361 0.00000
29 0.6788 0.00000
30 0.7887 0.00000
31 1.0797 0.00000
32 1.2844 0.00000
33 1.5036 0.00000
34 1.5158 0.00000
35 1.7589 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2163 2.00000
2 -23.9773 2.00000
3 -23.6186 2.00000
4 -23.3053 2.00000
5 -14.0737 2.00000
6 -13.3002 2.00000
7 -12.5113 2.00000
8 -11.5253 2.00000
9 -10.4503 2.00000
10 -9.8842 2.00000
11 -9.4257 2.00000
12 -9.1675 2.00000
13 -8.9946 2.00000
14 -8.7493 2.00000
15 -8.2322 2.00000
16 -8.0647 2.00000
17 -7.8444 2.00000
18 -7.5919 2.00000
19 -7.2393 2.00000
20 -6.8328 2.00000
21 -6.6797 2.00000
22 -6.4033 2.00005
23 -6.3556 2.00019
24 -6.1032 2.03444
25 -5.9130 1.96945
26 0.0338 0.00000
27 0.3110 0.00000
28 0.5269 0.00000
29 0.6622 0.00000
30 0.8132 0.00000
31 1.0118 0.00000
32 1.1843 0.00000
33 1.3421 0.00000
34 1.4412 0.00000
35 1.6915 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9772 2.00000
3 -23.6188 2.00000
4 -23.3052 2.00000
5 -14.0738 2.00000
6 -13.3000 2.00000
7 -12.5115 2.00000
8 -11.5249 2.00000
9 -10.4514 2.00000
10 -9.8834 2.00000
11 -9.4246 2.00000
12 -9.1695 2.00000
13 -8.9935 2.00000
14 -8.7502 2.00000
15 -8.2299 2.00000
16 -8.0659 2.00000
17 -7.8436 2.00000
18 -7.5934 2.00000
19 -7.2402 2.00000
20 -6.8311 2.00000
21 -6.6787 2.00000
22 -6.4030 2.00005
23 -6.3548 2.00020
24 -6.1094 2.03191
25 -5.9077 1.95407
26 -0.0801 0.00000
27 0.2695 0.00000
28 0.6102 0.00000
29 0.6781 0.00000
30 0.8392 0.00000
31 1.0425 0.00000
32 1.2659 0.00000
33 1.3785 0.00000
34 1.5409 0.00000
35 1.6506 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9773 2.00000
3 -23.6186 2.00000
4 -23.3052 2.00000
5 -14.0741 2.00000
6 -13.3001 2.00000
7 -12.5107 2.00000
8 -11.5249 2.00000
9 -10.4528 2.00000
10 -9.8831 2.00000
11 -9.4233 2.00000
12 -9.1678 2.00000
13 -8.9945 2.00000
14 -8.7535 2.00000
15 -8.2300 2.00000
16 -8.0618 2.00000
17 -7.8425 2.00000
18 -7.5908 2.00000
19 -7.2422 2.00000
20 -6.8293 2.00000
21 -6.6806 2.00000
22 -6.4030 2.00005
23 -6.3609 2.00017
24 -6.1018 2.03506
25 -5.9164 1.97839
26 0.0142 0.00000
27 0.2747 0.00000
28 0.5860 0.00000
29 0.6504 0.00000
30 0.8004 0.00000
31 1.0456 0.00000
32 1.2335 0.00000
33 1.3665 0.00000
34 1.4777 0.00000
35 1.7148 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2158 2.00000
2 -23.9769 2.00000
3 -23.6183 2.00000
4 -23.3048 2.00000
5 -14.0737 2.00000
6 -13.2998 2.00000
7 -12.5113 2.00000
8 -11.5246 2.00000
9 -10.4497 2.00000
10 -9.8839 2.00000
11 -9.4257 2.00000
12 -9.1682 2.00000
13 -8.9924 2.00000
14 -8.7501 2.00000
15 -8.2297 2.00000
16 -8.0652 2.00000
17 -7.8436 2.00000
18 -7.5921 2.00000
19 -7.2405 2.00000
20 -6.8313 2.00000
21 -6.6779 2.00000
22 -6.4031 2.00005
23 -6.3556 2.00019
24 -6.1031 2.03450
25 -5.9123 1.96746
26 0.0245 0.00000
27 0.3043 0.00000
28 0.5580 0.00000
29 0.7041 0.00000
30 0.9067 0.00000
31 1.0877 0.00000
32 1.2071 0.00000
33 1.3452 0.00000
34 1.3982 0.00000
35 1.6761 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.680 -16.761 -0.029 -0.014 0.004 0.036 0.018 -0.005
-16.761 20.567 0.037 0.018 -0.005 -0.047 -0.023 0.007
-0.029 0.037 -10.244 0.027 -0.050 12.652 -0.036 0.066
-0.014 0.018 0.027 -10.254 0.068 -0.036 12.667 -0.091
0.004 -0.005 -0.050 0.068 -10.329 0.066 -0.091 12.767
0.036 -0.047 12.652 -0.036 0.066 -15.546 0.048 -0.089
0.018 -0.023 -0.036 12.667 -0.091 0.048 -15.566 0.122
-0.005 0.007 0.066 -0.091 12.767 -0.089 0.122 -15.700
total augmentation occupancy for first ion, spin component: 1
3.029 0.583 0.100 0.048 -0.014 0.040 0.019 -0.006
0.583 0.140 0.093 0.045 -0.014 0.018 0.009 -0.003
0.100 0.093 2.282 -0.054 0.100 0.284 -0.037 0.068
0.048 0.045 -0.054 2.310 -0.139 -0.037 0.300 -0.093
-0.014 -0.014 0.100 -0.139 2.456 0.068 -0.093 0.401
0.040 0.018 0.284 -0.037 0.068 0.040 -0.010 0.019
0.019 0.009 -0.037 0.300 -0.093 -0.010 0.045 -0.026
-0.006 -0.003 0.068 -0.093 0.401 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 -88.64297 896.37164 55.93252 45.70590 -146.38830 -603.32225
Hartree 671.54937 1352.33553 811.74776 22.35836 -71.94721 -451.86895
E(xc) -204.19929 -203.58336 -204.24408 0.04468 -0.23777 -0.21110
Local -1166.05207 -2808.55004 -1450.58157 -68.28557 206.18769 1051.65676
n-local 15.68538 16.66364 17.20424 -0.31786 -0.33384 0.56483
augment 7.57406 6.84165 7.32837 0.14696 0.65078 -0.20310
Kinetic 753.36975 729.41983 751.96570 0.40816 12.05593 3.13887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1827211 -2.9680518 -3.1139916 0.0606352 -0.0127208 -0.2449379
in kB -5.0992836 -4.7553453 -4.9891668 0.0971484 -0.0203810 -0.3924339
external PRESSURE = -4.9479319 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
-----------------------------------------------------------------------------------------------
-.384E+02 0.155E+03 0.535E+02 0.402E+02 -.167E+03 -.593E+02 -.172E+01 0.118E+02 0.574E+01 -.556E-04 0.343E-03 0.227E-03
-.140E+02 -.414E+02 0.129E+03 -.210E+01 0.380E+02 -.139E+03 0.162E+02 0.340E+01 0.106E+02 0.505E-03 0.547E-03 0.611E-03
0.478E+02 0.832E+02 -.158E+03 -.418E+02 -.909E+02 0.175E+03 -.606E+01 0.775E+01 -.167E+02 -.800E-03 0.957E-03 0.596E-04
-.125E+02 -.167E+03 -.135E+02 0.494E+02 0.175E+03 0.206E+02 -.370E+02 -.803E+01 -.719E+01 -.117E-04 0.479E-03 0.879E-03
0.970E+02 0.146E+03 0.599E+01 -.994E+02 -.148E+03 -.633E+01 0.241E+01 0.254E+01 0.351E+00 -.213E-03 -.430E-03 -.348E-03
-.156E+03 0.644E+02 0.322E+02 0.160E+03 -.652E+02 -.323E+02 -.399E+01 0.780E+00 0.157E+00 0.248E-03 -.362E-03 0.347E-03
0.975E+02 -.519E+02 -.135E+03 -.995E+02 0.538E+02 0.137E+03 0.198E+01 -.190E+01 -.190E+01 -.397E-03 0.164E-02 0.164E-03
-.504E+02 -.141E+03 0.459E+02 0.512E+02 0.145E+03 -.460E+02 -.959E+00 -.332E+01 0.166E+00 -.613E-04 0.799E-03 0.104E-03
0.373E+01 0.457E+02 -.205E+02 -.339E+01 -.486E+02 0.219E+02 -.341E+00 0.284E+01 -.145E+01 -.834E-04 -.852E-04 0.256E-04
0.439E+02 0.157E+02 0.274E+02 -.463E+02 -.156E+02 -.293E+02 0.247E+01 -.421E-01 0.192E+01 -.343E-04 0.262E-04 0.534E-04
-.295E+02 0.287E+02 0.355E+02 0.307E+02 -.305E+02 -.379E+02 -.123E+01 0.174E+01 0.238E+01 0.708E-05 0.298E-04 0.432E-04
-.447E+02 0.125E+01 -.269E+02 0.469E+02 -.727E+00 0.292E+02 -.211E+01 -.518E+00 -.227E+01 0.243E-05 0.448E-04 0.247E-04
0.493E+02 -.762E+01 -.128E+02 -.523E+02 0.775E+01 0.128E+02 0.309E+01 -.179E+00 0.682E-02 0.669E-04 0.102E-03 0.631E-04
-.669E+01 -.145E+02 -.471E+02 0.795E+01 0.152E+02 0.500E+02 -.127E+01 -.699E+00 -.288E+01 -.104E-03 0.109E-03 -.625E-04
0.240E+02 -.301E+02 0.204E+02 -.266E+02 0.315E+02 -.211E+02 0.262E+01 -.144E+01 0.780E+00 -.204E-05 0.464E-05 0.421E-04
-.293E+02 -.185E+02 0.301E+02 0.314E+02 0.190E+02 -.323E+02 -.209E+01 -.550E+00 0.223E+01 -.464E-04 0.229E-04 -.441E-05
-.237E+02 -.280E+02 -.240E+02 0.248E+02 0.291E+02 0.267E+02 -.992E+00 -.109E+01 -.274E+01 -.930E-04 -.140E-04 -.111E-05
0.656E+02 -.493E+02 0.631E+02 -.705E+02 0.521E+02 -.687E+02 0.503E+01 -.292E+01 0.575E+01 0.278E-03 -.140E-03 0.466E-03
-----------------------------------------------------------------------------------------------
0.240E+02 -.102E+02 0.507E+01 0.142E-13 0.355E-13 -.711E-13 -.240E+02 0.102E+02 -.505E+01 -.793E-03 0.407E-02 0.269E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58062 2.64912 4.92071 0.004391 -0.002473 -0.017485
5.31520 4.94197 3.70122 0.024410 -0.052552 0.002550
3.06351 3.50081 7.00080 -0.034164 0.065856 -0.020894
3.20397 6.13073 6.26030 -0.159396 0.105867 -0.161411
3.24289 2.37202 5.82189 -0.032856 0.011802 0.002322
5.82889 3.50786 4.30661 0.002959 -0.022598 -0.009394
2.59337 5.03982 7.34893 -0.049683 -0.052339 0.098557
5.62125 6.56177 3.62441 -0.115142 0.050424 0.020134
3.39786 1.05464 6.49128 -0.000775 0.007237 -0.017430
2.06064 2.39751 4.91039 0.019972 0.000876 0.025105
6.40527 2.70114 3.20172 0.016438 -0.012733 -0.035740
6.83165 3.75887 5.37946 0.017180 0.009805 0.043844
1.09891 5.12777 7.33362 0.070047 -0.040834 0.007805
3.17535 5.36291 8.67594 -0.012063 0.004191 -0.033630
4.35081 7.25105 3.25577 -0.009806 -0.000095 0.018316
6.63228 6.82359 2.56090 0.051636 0.015977 -0.018764
6.11491 7.08419 4.93227 0.030808 -0.023830 -0.021044
2.58347 6.45942 5.58435 0.176045 -0.064580 0.117159
-----------------------------------------------------------------------------------
total drift: 0.005332 -0.016590 0.019862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4083914706 eV
energy without entropy= -90.4284813597 energy(sigma->0) = -90.41508810
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.237 2.973 0.005 4.214
4 1.246 2.941 0.011 4.197
5 0.670 0.957 0.310 1.937
6 0.669 0.961 0.313 1.943
7 0.674 0.959 0.297 1.931
8 0.687 0.978 0.202 1.867
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 0.153
13 0.151 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 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
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): 162.096
User time (sec): 160.748
System time (sec): 1.348
Elapsed time (sec): 162.402
Maximum memory used (kb): 889532.
Average memory used (kb): N/A
Minor page faults: 172336
Major page faults: 0
Voluntary context switches: 3835