iterations/neb0_image07_iter224_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 06:57:03
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 0.475 0.226 0.497- 6 1.64 5 1.64
2 0.597 0.460 0.426- 8 1.64 6 1.65
3 0.310 0.349 0.675- 5 1.65 7 1.65
4 0.351 0.551 0.500- 7 1.65 8 1.65
5 0.335 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.299 0.453- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.291 0.511 0.648- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.589 0.432- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.344 0.099 0.674- 5 1.48
10 0.223 0.201 0.485- 5 1.49
11 0.659 0.233 0.328- 6 1.49
12 0.717 0.287 0.563- 6 1.49
13 0.147 0.550 0.647- 7 1.49
14 0.367 0.579 0.757- 7 1.49
15 0.341 0.926 0.505- 18 0.75
16 0.470 0.633 0.293- 8 1.48
17 0.558 0.694 0.518- 8 1.49
18 0.313 0.870 0.547- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.475211330 0.226170970 0.496713280
0.596582490 0.459795640 0.426077660
0.309513830 0.348695850 0.674900270
0.350856810 0.550793770 0.500257110
0.335206140 0.214977620 0.581765480
0.615981310 0.298721790 0.453394490
0.290997240 0.510778610 0.648491310
0.496214580 0.589446070 0.432417960
0.343513530 0.099096750 0.673670530
0.222949110 0.201051330 0.485318740
0.659464140 0.232821050 0.327514410
0.716847400 0.286653110 0.562757920
0.147329440 0.550071270 0.647187560
0.367102980 0.579486450 0.756716110
0.341046160 0.926386590 0.505383990
0.470173200 0.633466120 0.293150020
0.558090040 0.693630170 0.518298420
0.313006180 0.870474660 0.547042500
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)
0.47521133 0.22617097 0.49671328
0.59658249 0.45979564 0.42607766
0.30951383 0.34869585 0.67490027
0.35085681 0.55079377 0.50025711
0.33520614 0.21497762 0.58176548
0.61598131 0.29872179 0.45339449
0.29099724 0.51077861 0.64849131
0.49621458 0.58944607 0.43241796
0.34351353 0.09909675 0.67367053
0.22294911 0.20105133 0.48531874
0.65946414 0.23282105 0.32751441
0.71684740 0.28665311 0.56275792
0.14732944 0.55007127 0.64718756
0.36710298 0.57948645 0.75671611
0.34104616 0.92638659 0.50538399
0.47017320 0.63346612 0.29315002
0.55809004 0.69363017 0.51829842
0.31300618 0.87047466 0.54704250
position of ions in cartesian coordinates (Angst):
4.75211330 2.26170970 4.96713280
5.96582490 4.59795640 4.26077660
3.09513830 3.48695850 6.74900270
3.50856810 5.50793770 5.00257110
3.35206140 2.14977620 5.81765480
6.15981310 2.98721790 4.53394490
2.90997240 5.10778610 6.48491310
4.96214580 5.89446070 4.32417960
3.43513530 0.99096750 6.73670530
2.22949110 2.01051330 4.85318740
6.59464140 2.32821050 3.27514410
7.16847400 2.86653110 5.62757920
1.47329440 5.50071270 6.47187560
3.67102980 5.79486450 7.56716110
3.41046160 9.26386590 5.05383990
4.70173200 6.33466120 2.93150020
5.58090040 6.93630170 5.18298420
3.13006180 8.70474660 5.47042500
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4067 (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) : 0.3710946E+03 (-0.1432263E+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 = 1094.28539908
-Hartree energ DENC = -2886.02983315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14313751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00178217
eigenvalues EBANDS = -270.02716757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.09457170 eV
energy without entropy = 371.09635386 energy(sigma->0) = 371.09516575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3673517E+03 (-0.3553858E+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 = 1094.28539908
-Hartree energ DENC = -2886.02983315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14313751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01060022
eigenvalues EBANDS = -637.39122189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.74289976 eV
energy without entropy = 3.73229955 energy(sigma->0) = 3.73936636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1003273E+03 (-0.1000256E+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 = 1094.28539908
-Hartree energ DENC = -2886.02983315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14313751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01516957
eigenvalues EBANDS = -737.72306479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.58437378 eV
energy without entropy = -96.59954335 energy(sigma->0) = -96.58943030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4499292E+01 (-0.4487256E+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 = 1094.28539908
-Hartree energ DENC = -2886.02983315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14313751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01919078
eigenvalues EBANDS = -742.22637820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08366599 eV
energy without entropy = -101.10285677 energy(sigma->0) = -101.09006291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9056069E-01 (-0.9050236E-01)
number of electron 50.0000037 magnetization
augmentation part 2.6915316 magnetization
Broyden mixing:
rms(total) = 0.22624E+01 rms(broyden)= 0.22615E+01
rms(prec ) = 0.27645E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -2886.02983315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14313751
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01887295
eigenvalues EBANDS = -742.31662106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17422668 eV
energy without entropy = -101.19309963 energy(sigma->0) = -101.18051766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8602874E+01 (-0.3071104E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1223263 magnetization
Broyden mixing:
rms(total) = 0.11838E+01 rms(broyden)= 0.11834E+01
rms(prec ) = 0.13157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -2987.36618948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94850775
PAW double counting = 3148.63665014 -3087.01254846
entropy T*S EENTRO = 0.01970528
eigenvalues EBANDS = -637.71802861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57135310 eV
energy without entropy = -92.59105838 energy(sigma->0) = -92.57792152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8477569E+00 (-0.1735324E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0369238 magnetization
Broyden mixing:
rms(total) = 0.48005E+00 rms(broyden)= 0.47998E+00
rms(prec ) = 0.58364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1156 1.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3013.59039335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10330171
PAW double counting = 4848.03372644 -4786.52782070
entropy T*S EENTRO = 0.01796801
eigenvalues EBANDS = -612.68092863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72359624 eV
energy without entropy = -91.74156425 energy(sigma->0) = -91.72958558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3738174E+00 (-0.5469564E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0574850 magnetization
Broyden mixing:
rms(total) = 0.16094E+00 rms(broyden)= 0.16093E+00
rms(prec ) = 0.21994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1932 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3029.12017661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39579971
PAW double counting = 5618.63777762 -5557.14027010
entropy T*S EENTRO = 0.01582277
eigenvalues EBANDS = -598.05928247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34977881 eV
energy without entropy = -91.36560158 energy(sigma->0) = -91.35505307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8066903E-01 (-0.1301490E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0582651 magnetization
Broyden mixing:
rms(total) = 0.41987E-01 rms(broyden)= 0.41966E-01
rms(prec ) = 0.84639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5742
2.4361 1.0918 1.0918 1.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3044.83827761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39415608
PAW double counting = 5916.60680589 -5855.16495946
entropy T*S EENTRO = 0.01530744
eigenvalues EBANDS = -583.20269239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26910978 eV
energy without entropy = -91.28441722 energy(sigma->0) = -91.27421226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8697231E-02 (-0.3948201E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0487969 magnetization
Broyden mixing:
rms(total) = 0.28405E-01 rms(broyden)= 0.28395E-01
rms(prec ) = 0.51921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
2.4861 2.4861 0.9599 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3054.36700123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76520261
PAW double counting = 5929.42879426 -5867.99803878
entropy T*S EENTRO = 0.01582814
eigenvalues EBANDS = -574.02574783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26041255 eV
energy without entropy = -91.27624069 energy(sigma->0) = -91.26568860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4362044E-02 (-0.1100831E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0552940 magnetization
Broyden mixing:
rms(total) = 0.14064E-01 rms(broyden)= 0.14056E-01
rms(prec ) = 0.29595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6286
2.7517 1.8578 1.8578 0.9712 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3056.02888707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69194463
PAW double counting = 5851.13993814 -5789.66516756
entropy T*S EENTRO = 0.01609239
eigenvalues EBANDS = -572.33924541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26477459 eV
energy without entropy = -91.28086699 energy(sigma->0) = -91.27013872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3028844E-02 (-0.2514486E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0544257 magnetization
Broyden mixing:
rms(total) = 0.86167E-02 rms(broyden)= 0.86159E-02
rms(prec ) = 0.18047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7970
3.6780 2.5605 2.0493 1.1453 1.1453 0.9721 1.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3058.94837375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79527293
PAW double counting = 5873.24336124 -5811.76915388
entropy T*S EENTRO = 0.01591247
eigenvalues EBANDS = -569.52537273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26780344 eV
energy without entropy = -91.28371591 energy(sigma->0) = -91.27310759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3773385E-02 (-0.1381988E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0538160 magnetization
Broyden mixing:
rms(total) = 0.54989E-02 rms(broyden)= 0.54973E-02
rms(prec ) = 0.98328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7415
3.7181 2.4337 2.1362 0.9364 1.1453 1.1453 1.2085 1.2085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3060.56334282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79893437
PAW double counting = 5864.90209025 -5803.42274458
entropy T*S EENTRO = 0.01592825
eigenvalues EBANDS = -567.92299256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27157682 eV
energy without entropy = -91.28750507 energy(sigma->0) = -91.27688624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.3183113E-02 (-0.9761219E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0542936 magnetization
Broyden mixing:
rms(total) = 0.49759E-02 rms(broyden)= 0.49736E-02
rms(prec ) = 0.75901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
5.0711 2.5471 2.3383 1.1270 1.1270 0.9146 1.0716 1.1761 1.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3060.97818725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79895320
PAW double counting = 5868.84215966 -5807.36417800
entropy T*S EENTRO = 0.01629717
eigenvalues EBANDS = -567.51035500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27475993 eV
energy without entropy = -91.29105711 energy(sigma->0) = -91.28019233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1398659E-02 (-0.3796125E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0531742 magnetization
Broyden mixing:
rms(total) = 0.37557E-02 rms(broyden)= 0.37545E-02
rms(prec ) = 0.54065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8671
5.7877 2.7467 2.1218 2.0239 1.1341 1.1341 0.9516 0.9516 0.9099 0.9099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.37234768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81016864
PAW double counting = 5874.89638382 -5813.42184748
entropy T*S EENTRO = 0.01622065
eigenvalues EBANDS = -567.12528683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27615859 eV
energy without entropy = -91.29237925 energy(sigma->0) = -91.28156548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1039812E-02 (-0.2050264E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0531770 magnetization
Broyden mixing:
rms(total) = 0.14819E-02 rms(broyden)= 0.14801E-02
rms(prec ) = 0.25344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
6.8602 3.1369 2.5494 1.9873 1.1689 1.1689 1.1563 1.0105 0.9344 0.9907
0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.34905855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80281844
PAW double counting = 5872.12071768 -5810.64547040
entropy T*S EENTRO = 0.01613354
eigenvalues EBANDS = -567.14288939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27719841 eV
energy without entropy = -91.29333195 energy(sigma->0) = -91.28257625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8340313E-03 (-0.1256223E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0535826 magnetization
Broyden mixing:
rms(total) = 0.13920E-02 rms(broyden)= 0.13912E-02
rms(prec ) = 0.18625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
7.0854 3.4377 2.5512 2.1651 1.6529 0.9782 0.9782 1.1485 1.1485 0.9715
0.9715 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.29242203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79916113
PAW double counting = 5871.22376929 -5809.74724596
entropy T*S EENTRO = 0.01608617
eigenvalues EBANDS = -567.19793131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27803244 eV
energy without entropy = -91.29411861 energy(sigma->0) = -91.28339450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2619354E-03 (-0.2132686E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0535335 magnetization
Broyden mixing:
rms(total) = 0.80615E-03 rms(broyden)= 0.80609E-03
rms(prec ) = 0.10389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0643
7.3939 4.0815 2.6633 2.5119 1.8083 1.0296 1.0296 1.1610 1.1610 1.0843
1.0843 0.9443 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.26758237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79764931
PAW double counting = 5869.83430685 -5808.35747096
entropy T*S EENTRO = 0.01611858
eigenvalues EBANDS = -567.22186605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27829437 eV
energy without entropy = -91.29441295 energy(sigma->0) = -91.28366723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1199408E-03 (-0.2647451E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0533842 magnetization
Broyden mixing:
rms(total) = 0.39461E-03 rms(broyden)= 0.39385E-03
rms(prec ) = 0.51730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0424
7.5559 4.3738 2.5391 2.5391 1.9083 1.0387 1.0387 1.4226 1.1485 1.1485
1.0242 1.0242 0.9162 0.9162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.26087845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79757285
PAW double counting = 5870.09493649 -5808.61815207
entropy T*S EENTRO = 0.01614770
eigenvalues EBANDS = -567.22859111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27841431 eV
energy without entropy = -91.29456201 energy(sigma->0) = -91.28379688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2506936E-04 (-0.2865467E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0534018 magnetization
Broyden mixing:
rms(total) = 0.20988E-03 rms(broyden)= 0.20983E-03
rms(prec ) = 0.28293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0275
7.8085 4.6147 2.7486 2.4648 1.9291 1.0624 1.0624 1.1640 1.1640 1.1835
1.1835 1.0773 1.0773 0.9042 0.9676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.25939885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79768739
PAW double counting = 5870.50164564 -5809.02493245
entropy T*S EENTRO = 0.01613051
eigenvalues EBANDS = -567.23012190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27843938 eV
energy without entropy = -91.29456989 energy(sigma->0) = -91.28381622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1165495E-04 (-0.1444417E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0534117 magnetization
Broyden mixing:
rms(total) = 0.96382E-04 rms(broyden)= 0.96271E-04
rms(prec ) = 0.14067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0881
7.9321 4.8588 2.7501 2.7501 1.9526 1.9526 1.0505 1.0505 1.4579 1.4579
1.1657 1.1657 1.0171 1.0171 0.8997 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.26121632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79781897
PAW double counting = 5870.45326015 -5808.97658486
entropy T*S EENTRO = 0.01612739
eigenvalues EBANDS = -567.22840665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27845104 eV
energy without entropy = -91.29457843 energy(sigma->0) = -91.28382684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1052387E-04 (-0.1512200E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0534082 magnetization
Broyden mixing:
rms(total) = 0.94632E-04 rms(broyden)= 0.94576E-04
rms(prec ) = 0.12184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.9989 5.0101 3.1060 2.7131 2.3077 1.9265 1.0588 1.0588 1.1709 1.1709
1.1071 1.1071 1.1034 1.1034 0.9341 0.9341 0.7626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.26214205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79784224
PAW double counting = 5870.49668803 -5809.02015061
entropy T*S EENTRO = 0.01612722
eigenvalues EBANDS = -567.22737666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27846156 eV
energy without entropy = -91.29458878 energy(sigma->0) = -91.28383730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3722339E-06 (-0.2791886E-07)
number of electron 50.0000030 magnetization
augmentation part 2.0534082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28539908
-Hartree energ DENC = -3061.26234102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79786286
PAW double counting = 5870.54217518 -5809.06562962
entropy T*S EENTRO = 0.01612393
eigenvalues EBANDS = -567.22720354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27846193 eV
energy without entropy = -91.29458586 energy(sigma->0) = -91.28383658
--------------------------------------------------------------------------------------------------------
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 -79.7586 2 -79.7303 3 -79.6666 4 -79.7513 5 -93.1144
6 -93.1845 7 -93.1685 8 -93.1546 9 -39.6561 10 -39.6516
11 -39.6841 12 -39.6577 13 -39.7324 14 -39.7115 15 -40.5627
16 -39.7364 17 -39.7059 18 -40.5454
E-fermi : -5.7221 XC(G=0): -2.5792 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3396 2.00000
2 -23.8145 2.00000
3 -23.7894 2.00000
4 -23.2620 2.00000
5 -14.2400 2.00000
6 -13.0833 2.00000
7 -12.9909 2.00000
8 -11.0503 2.00000
9 -10.3566 2.00000
10 -9.6345 2.00000
11 -9.3557 2.00000
12 -9.3406 2.00000
13 -9.1780 2.00000
14 -8.9955 2.00000
15 -8.7377 2.00000
16 -8.6592 2.00000
17 -8.1023 2.00000
18 -7.6575 2.00000
19 -7.5435 2.00000
20 -7.2407 2.00000
21 -7.0500 2.00000
22 -6.8970 2.00000
23 -6.2722 2.00070
24 -6.1298 2.01409
25 -5.8792 1.97252
26 0.1745 0.00000
27 0.3592 0.00000
28 0.5197 0.00000
29 0.6016 0.00000
30 0.7383 0.00000
31 1.1630 0.00000
32 1.3862 0.00000
33 1.5136 0.00000
34 1.5439 0.00000
35 1.7597 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3400 2.00000
2 -23.8150 2.00000
3 -23.7898 2.00000
4 -23.2626 2.00000
5 -14.2402 2.00000
6 -13.0838 2.00000
7 -12.9913 2.00000
8 -11.0508 2.00000
9 -10.3551 2.00000
10 -9.6359 2.00000
11 -9.3556 2.00000
12 -9.3415 2.00000
13 -9.1803 2.00000
14 -8.9956 2.00000
15 -8.7369 2.00000
16 -8.6602 2.00000
17 -8.1024 2.00000
18 -7.6589 2.00000
19 -7.5450 2.00000
20 -7.2410 2.00000
21 -7.0509 2.00000
22 -6.8977 2.00000
23 -6.2721 2.00071
24 -6.1289 2.01432
25 -5.8847 1.98655
26 0.3003 0.00000
27 0.3295 0.00000
28 0.4943 0.00000
29 0.7181 0.00000
30 0.8045 0.00000
31 0.9326 0.00000
32 1.3081 0.00000
33 1.4725 0.00000
34 1.5062 0.00000
35 1.7534 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3399 2.00000
2 -23.8151 2.00000
3 -23.7898 2.00000
4 -23.2626 2.00000
5 -14.2396 2.00000
6 -13.0856 2.00000
7 -12.9921 2.00000
8 -11.0502 2.00000
9 -10.2813 2.00000
10 -9.7219 2.00000
11 -9.4949 2.00000
12 -9.3349 2.00000
13 -9.1783 2.00000
14 -8.8274 2.00000
15 -8.7391 2.00000
16 -8.6504 2.00000
17 -8.1234 2.00000
18 -7.6577 2.00000
19 -7.5433 2.00000
20 -7.2368 2.00000
21 -7.0630 2.00000
22 -6.9061 2.00000
23 -6.2678 2.00079
24 -6.1294 2.01418
25 -5.8826 1.98132
26 0.2408 0.00000
27 0.2899 0.00000
28 0.5171 0.00000
29 0.5787 0.00000
30 0.9542 0.00000
31 0.9787 0.00000
32 1.3632 0.00000
33 1.5652 0.00000
34 1.6760 0.00000
35 1.8363 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3399 2.00000
2 -23.8150 2.00000
3 -23.7899 2.00000
4 -23.2626 2.00000
5 -14.2402 2.00000
6 -13.0836 2.00000
7 -12.9912 2.00000
8 -11.0508 2.00000
9 -10.3565 2.00000
10 -9.6351 2.00000
11 -9.3562 2.00000
12 -9.3413 2.00000
13 -9.1784 2.00000
14 -8.9964 2.00000
15 -8.7385 2.00000
16 -8.6590 2.00000
17 -8.1031 2.00000
18 -7.6584 2.00000
19 -7.5442 2.00000
20 -7.2413 2.00000
21 -7.0493 2.00000
22 -6.8979 2.00000
23 -6.2743 2.00067
24 -6.1298 2.01410
25 -5.8811 1.97743
26 0.2316 0.00000
27 0.4593 0.00000
28 0.5075 0.00000
29 0.7052 0.00000
30 0.7286 0.00000
31 0.7850 0.00000
32 1.3437 0.00000
33 1.4609 0.00000
34 1.6885 0.00000
35 1.7302 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3398 2.00000
2 -23.8150 2.00000
3 -23.7899 2.00000
4 -23.2626 2.00000
5 -14.2395 2.00000
6 -13.0857 2.00000
7 -12.9921 2.00000
8 -11.0501 2.00000
9 -10.2795 2.00000
10 -9.7221 2.00000
11 -9.4952 2.00000
12 -9.3355 2.00000
13 -9.1800 2.00000
14 -8.8267 2.00000
15 -8.7379 2.00000
16 -8.6509 2.00000
17 -8.1229 2.00000
18 -7.6580 2.00000
19 -7.5437 2.00000
20 -7.2363 2.00000
21 -7.0633 2.00000
22 -6.9058 2.00000
23 -6.2671 2.00080
24 -6.1281 2.01450
25 -5.8874 1.99295
26 0.3120 0.00000
27 0.3350 0.00000
28 0.5024 0.00000
29 0.6286 0.00000
30 0.9374 0.00000
31 1.0474 0.00000
32 1.3958 0.00000
33 1.4249 0.00000
34 1.5217 0.00000
35 1.6427 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3400 2.00000
2 -23.8150 2.00000
3 -23.7897 2.00000
4 -23.2626 2.00000
5 -14.2395 2.00000
6 -13.0856 2.00000
7 -12.9921 2.00000
8 -11.0501 2.00000
9 -10.2810 2.00000
10 -9.7219 2.00000
11 -9.4951 2.00000
12 -9.3348 2.00000
13 -9.1785 2.00000
14 -8.8273 2.00000
15 -8.7391 2.00000
16 -8.6499 2.00000
17 -8.1237 2.00000
18 -7.6577 2.00000
19 -7.5434 2.00000
20 -7.2366 2.00000
21 -7.0619 2.00000
22 -6.9060 2.00000
23 -6.2692 2.00076
24 -6.1286 2.01437
25 -5.8837 1.98398
26 0.2134 0.00000
27 0.3392 0.00000
28 0.5637 0.00000
29 0.6594 0.00000
30 0.9346 0.00000
31 1.0966 0.00000
32 1.2722 0.00000
33 1.4407 0.00000
34 1.4985 0.00000
35 1.7311 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3400 2.00000
2 -23.8149 2.00000
3 -23.7899 2.00000
4 -23.2626 2.00000
5 -14.2402 2.00000
6 -13.0837 2.00000
7 -12.9912 2.00000
8 -11.0507 2.00000
9 -10.3549 2.00000
10 -9.6360 2.00000
11 -9.3557 2.00000
12 -9.3416 2.00000
13 -9.1802 2.00000
14 -8.9961 2.00000
15 -8.7369 2.00000
16 -8.6595 2.00000
17 -8.1029 2.00000
18 -7.6587 2.00000
19 -7.5448 2.00000
20 -7.2407 2.00000
21 -7.0498 2.00000
22 -6.8976 2.00000
23 -6.2736 2.00068
24 -6.1280 2.01453
25 -5.8861 1.98990
26 0.2752 0.00000
27 0.4115 0.00000
28 0.4946 0.00000
29 0.7445 0.00000
30 0.9135 0.00000
31 0.9599 0.00000
32 1.1621 0.00000
33 1.4044 0.00000
34 1.6012 0.00000
35 1.6955 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3395 2.00000
2 -23.8146 2.00000
3 -23.7895 2.00000
4 -23.2622 2.00000
5 -14.2394 2.00000
6 -13.0855 2.00000
7 -12.9918 2.00000
8 -11.0497 2.00000
9 -10.2791 2.00000
10 -9.7218 2.00000
11 -9.4951 2.00000
12 -9.3351 2.00000
13 -9.1800 2.00000
14 -8.8263 2.00000
15 -8.7376 2.00000
16 -8.6501 2.00000
17 -8.1230 2.00000
18 -7.6573 2.00000
19 -7.5433 2.00000
20 -7.2352 2.00000
21 -7.0618 2.00000
22 -6.9051 2.00000
23 -6.2680 2.00078
24 -6.1266 2.01487
25 -5.8880 1.99449
26 0.2498 0.00000
27 0.3814 0.00000
28 0.5390 0.00000
29 0.6400 0.00000
30 1.0825 0.00000
31 1.1998 0.00000
32 1.3663 0.00000
33 1.4339 0.00000
34 1.5132 0.00000
35 1.7054 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
13.693 -16.779 -0.030 -0.021 -0.000 0.037 0.026 0.001
-16.779 20.590 0.038 0.027 0.001 -0.048 -0.033 -0.001
-0.030 0.038 -10.256 0.013 -0.040 12.670 -0.017 0.053
-0.021 0.027 0.013 -10.262 0.061 -0.017 12.678 -0.082
-0.000 0.001 -0.040 0.061 -10.367 0.053 -0.082 12.819
0.037 -0.048 12.670 -0.017 0.053 -15.572 0.023 -0.072
0.026 -0.033 -0.017 12.678 -0.082 0.023 -15.583 0.110
0.001 -0.001 0.053 -0.082 12.819 -0.072 0.110 -15.772
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.104 0.070 0.001 0.042 0.028 0.000
0.578 0.140 0.097 0.067 0.001 0.019 0.013 0.000
0.104 0.097 2.253 -0.030 0.078 0.271 -0.018 0.054
0.070 0.067 -0.030 2.290 -0.121 -0.018 0.284 -0.084
0.001 0.001 0.078 -0.121 2.486 0.054 -0.084 0.425
0.042 0.019 0.271 -0.018 0.054 0.036 -0.006 0.016
0.028 0.013 -0.018 0.284 -0.084 -0.006 0.041 -0.024
0.000 0.000 0.054 -0.084 0.425 0.016 -0.024 0.081
------------------------ 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 327.93753 1154.70555 -388.35978 -75.77608 -143.52487 -680.48133
Hartree 981.59652 1626.41090 453.25390 -55.29795 -92.36479 -442.51510
E(xc) -204.43768 -204.00138 -204.83087 0.03124 -0.18231 -0.60877
Local -1884.49132 -3341.76055 -655.53630 131.89801 228.40710 1099.72333
n-local 14.86857 14.66316 15.88047 -0.72283 0.80602 1.04651
augment 7.40135 6.96277 7.88781 0.07845 0.14313 0.70926
Kinetic 746.57400 733.09711 761.10584 -0.13157 6.77186 21.86506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0179767 -2.3893822 -3.0658692 0.0792655 0.0561124 -0.2610485
in kB -4.8353339 -3.8282141 -4.9120661 0.1269974 0.0899021 -0.4182459
external PRESSURE = -4.5252047 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
-----------------------------------------------------------------------------------------------
-.379E+02 0.175E+03 0.586E+02 0.377E+02 -.187E+03 -.671E+02 0.200E+00 0.122E+02 0.857E+01 0.120E-03 -.400E-05 -.584E-04
-.185E+03 -.657E+02 0.971E+02 0.201E+03 0.715E+02 -.104E+03 -.160E+02 -.592E+01 0.654E+01 0.140E-03 0.380E-04 -.113E-03
0.960E+02 0.523E+02 -.206E+03 -.969E+02 -.578E+02 0.228E+03 0.929E+00 0.565E+01 -.230E+02 -.194E-03 0.875E-04 -.122E-03
0.130E+03 -.124E+03 0.844E+02 -.146E+03 0.124E+03 -.100E+03 0.165E+02 -.749E+00 0.156E+02 0.935E-04 0.180E-03 -.499E-04
0.102E+03 0.146E+03 -.191E+02 -.105E+03 -.149E+03 0.194E+02 0.267E+01 0.272E+01 -.194E+00 -.176E-03 -.192E-03 0.283E-04
-.164E+03 0.881E+02 0.381E+02 0.167E+03 -.898E+02 -.384E+02 -.309E+01 0.168E+01 0.343E+00 0.151E-03 0.524E-03 -.152E-03
0.102E+03 -.107E+03 -.125E+03 -.103E+03 0.109E+03 0.127E+03 0.763E+00 -.239E+01 -.174E+01 -.194E-04 0.226E-03 0.279E-04
-.524E+02 -.159E+03 0.804E+02 0.529E+02 0.162E+03 -.810E+02 -.600E+00 -.311E+01 0.603E+00 0.257E-03 -.291E-03 -.384E-04
0.621E+01 0.401E+02 -.326E+02 -.600E+01 -.426E+02 0.347E+02 -.173E+00 0.254E+01 -.201E+01 -.151E-04 -.387E-04 0.971E-05
0.439E+02 0.195E+02 0.277E+02 -.463E+02 -.199E+02 -.298E+02 0.241E+01 0.294E+00 0.205E+01 -.989E-05 -.109E-04 0.790E-05
-.268E+02 0.260E+02 0.415E+02 0.278E+02 -.274E+02 -.442E+02 -.918E+00 0.143E+01 0.272E+01 0.571E-06 0.280E-04 -.175E-05
-.437E+02 0.124E+02 -.285E+02 0.457E+02 -.128E+02 0.307E+02 -.213E+01 0.229E+00 -.230E+01 -.563E-05 0.331E-04 -.212E-04
0.491E+02 -.196E+02 -.114E+02 -.521E+02 0.204E+02 0.114E+02 0.307E+01 -.859E+00 0.450E-01 0.108E-04 0.626E-05 0.202E-04
-.110E+02 -.288E+02 -.461E+02 0.126E+02 0.303E+02 0.483E+02 -.161E+01 -.143E+01 -.231E+01 -.675E-05 0.287E-04 0.194E-04
-.469E+00 -.839E+01 0.150E+02 0.234E+01 0.120E+02 -.178E+02 -.189E+01 -.373E+01 0.279E+01 0.254E-05 -.234E-04 0.244E-04
0.280E+01 -.257E+02 0.490E+02 -.338E+01 0.267E+02 -.520E+02 0.567E+00 -.936E+00 0.303E+01 0.222E-04 -.101E-04 0.776E-05
-.275E+02 -.414E+02 -.171E+02 0.289E+02 0.437E+02 0.189E+02 -.131E+01 -.224E+01 -.186E+01 -.214E-04 -.216E-04 -.214E-04
0.163E+02 0.101E+02 -.122E+02 -.181E+02 -.139E+02 0.150E+02 0.188E+01 0.374E+01 -.280E+01 0.262E-04 0.215E-04 0.444E-07
-----------------------------------------------------------------------------------------------
-.134E+01 -.913E+01 -.603E+01 -.568E-13 0.320E-13 0.110E-12 0.133E+01 0.914E+01 0.605E+01 0.375E-03 0.581E-03 -.433E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75211 2.26171 4.96713 0.017992 0.035985 0.049597
5.96582 4.59796 4.26078 -0.077550 -0.116108 0.034224
3.09514 3.48696 6.74900 -0.037210 0.195374 -0.110955
3.50857 5.50794 5.00257 0.046636 -0.012933 -0.014663
3.35206 2.14978 5.81765 -0.036840 0.049207 0.136303
6.15981 2.98722 4.53394 0.023592 0.022333 0.003651
2.90997 5.10779 6.48491 -0.043559 -0.082012 0.113800
4.96215 5.89446 4.32418 -0.056837 -0.003572 -0.014728
3.43514 0.99097 6.73671 0.032901 0.041183 0.051377
2.22949 2.01051 4.85319 0.005215 -0.046747 -0.079161
6.59464 2.32821 3.27514 0.061874 0.038512 0.008097
7.16847 2.86653 5.62758 -0.059698 -0.090371 -0.045909
1.47329 5.50071 6.47188 0.040653 -0.109190 0.049188
3.67103 5.79486 7.56716 -0.025197 0.046913 -0.042649
3.41046 9.26387 5.05384 -0.012351 -0.108189 -0.024833
4.70173 6.33466 2.93150 -0.010904 0.081752 0.005735
5.58090 6.93630 5.18298 0.129097 0.063274 -0.060170
3.13006 8.70475 5.47043 0.002185 -0.005413 -0.058905
-----------------------------------------------------------------------------------
total drift: -0.011492 0.002010 0.020742
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2784619337 eV
energy without entropy= -91.2945858632 energy(sigma->0) = -91.28383658
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.217
2 1.235 2.975 0.005 4.216
3 1.240 2.961 0.006 4.207
4 1.240 2.964 0.006 4.210
5 0.674 0.957 0.305 1.936
6 0.671 0.951 0.306 1.929
7 0.675 0.956 0.299 1.930
8 0.675 0.958 0.305 1.938
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 161.038
User time (sec): 160.150
System time (sec): 0.888
Elapsed time (sec): 161.413
Maximum memory used (kb): 888720.
Average memory used (kb): N/A
Minor page faults: 175813
Major page faults: 0
Voluntary context switches: 5995